SwissADME_Molecule,compound_name,canonical_smiles,pubchem_cid,source_status,include_in_swissadme,notes,pubchem_lookup_status,isomeric_smiles,molecular_formula,molecular_weight,xlogp_pubchem,tpsa_pubchem,hbd_pubchem,hba_pubchem,rotb_pubchem,heavy_atom_count_pubchem,repaired_pubchem_cid,smiles_for_swissadme,smiles_source_field,alias_used_for_repair,repair_note,iupac_name,pubchem_SMILES,pubchem_ConnectivitySMILES,pubchem_CanonicalSMILES,pubchem_IsomericSMILES
Molecule 1,Annocatalin,CCCC(O)C(O)CCCCCCCCC(O)C1CCC(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,44566987,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCC[C@H](O)[C@@H](O)CCCCCCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,44566987,CCC[C@@H]([C@H](CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10S,11S)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one",CCC[C@@H]([C@H](CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCC(C(CCCCCCCCC(C1CCC(O1)CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 2,Annomontacin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44337973,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C37H68O7,624.9,9.5,116,4,7,28,44,44337973,CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 3,Annomuricin A,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44575649,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@@H](O)[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,44575649,CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,9R,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 4,Annomuricin B,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44575650,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@H](O)[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,44575650,CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 5,Annomuricin C,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,11758463,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@H](O)[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,11758463,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8S,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 6,Annomuricin D,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,75069314,expanded_literature_supported_muricata_candidate,yes,,NO_MATCH,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,C35H64O8,612.9,7.1,134,4,8,26,43,75069314,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O)O,Manual CID patch: SMILES,annomuricin-D-one,"Manual patch: Annomuricin D resolved to PubChem annomuricin-D-one generic/undefined-stereo record, CID 75069314.","3-(2-oxopropyl)-5-[6,7,11-trihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]oxolan-2-one",CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O)O,,
Molecule 7,Annomuricin E,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCC(O)C(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,10371584,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC[C@@H](O)[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,10371584,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8S,9R,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 8,Annomuricatin A,CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C2CCCN2C1=O,72981537,expanded_literature_supported_muricata_candidate,yes,,MATCH,CC1NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C2CCCN2C1=O,C27H38N6O7,558.6,0.4,186,6,7,4,40,72981537,CC1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CC3=CC=CC=C3,SMILES,,,"12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone",CC1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CC3=CC=CC=C3,CC1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CC3=CC=CC=C3,,
Molecule 9,Annomuricatin B,CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O,157010051,expanded_literature_supported_muricata_candidate,yes,,MATCH,CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC1=O,C35H49N9O9,739.8,-0.4,274,9,9,7,53,157010051,CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(=O)N)C(C)O)CC(C)C)CC3=CNC4=CC=CC=C43,SMILES,,,"2-[3-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide",CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(=O)N)C(C)O)CC(C)C)CC3=CNC4=CC=CC=C43,CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(=O)N)C(C)O)CC(C)C)CC3=CNC4=CC=CC=C43,,
Molecule 10,Annomutacin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,132076,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,C37H68O7,624.9,9.5,116,4,7,28,44,132076,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,SMILES,,,"2-methyl-4-[2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one",CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 11,Annonacin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,354398,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,354398,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 12,Annonacin A,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,179866,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,179866,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,SMILES,,,"2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 13,Annonacinone,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCC(O)CC2=CC(C)OC2=O)O1,14456327,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(=O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H62O7,594.9,7.9,113,3,7,26,42,14456327,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC(CC2=CC(OC2=O)C)O)O)O,,
Molecule 14,Isoannonacin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,44584481,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,C35H64O7,596.9,8.1,113,3,7,26,42,44584481,CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O,SMILES,,,"5-[(11S)-6,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one",CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O,,
Molecule 15,Isoannonacinone,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,44584483,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCCC2CC(CC(C)=O)C(=O)O2)O1,C35H62O7,594.9,7.6,110,2,7,26,42,44584483,CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCC2CC(C(=O)O2)CC(=O)C)O)O,SMILES,,,"5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one",CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCC2CC(C(=O)O2)CC(=O)C)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC2CC(C(=O)O2)CC(=O)C)O)O,,
Molecule 16,Annopentocin A,CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,5319155,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,5319155,CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 17,Annopentocin B,CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,5319163,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,5319163,CCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 18,Annoreticuin-9-one,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCC(=O)CCCCC(O)CC2=CC(C)OC2=O)O1,10054216,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCC(=O)CCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H62O7,594.9,7.9,113,3,7,26,42,10054216,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC(CC2=CC(OC2=O)C)O)O)O,,
Molecule 19,Cis-Corossolone,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1,11093061,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O1,C35H62O6,578.9,9.4,93.1,2,6,26,41,11093061,CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)O)O,SMILES,,,"(2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,,
Molecule 20,Corossolone,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1,4366126,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1,C35H62O6,578.9,9.4,93.1,2,6,26,41,4366126,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,SMILES,,,4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,,
Molecule 21,Corossoline,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCCCC2=CC(C)OC2=O)O1,11071966,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1,C35H64O6,580.9,9.9,96.2,3,6,26,41,11071966,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCCCC2=CC(OC2=O)C)O)O)O,,
Molecule 22,cis-Goniothalamicin,CCCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,10722235,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.8,116,4,7,26,42,10722235,CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one",CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 23,cis-Reticulatacin-10-one,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1,75295078,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCC(=O)CCCCCCCC2=CC(C)OC2=O)O1,C37H66O6,606.9,10.5,93.1,2,6,28,43,75295078,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,SMILES,,,4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O,,
Molecule 24,cis-Solamin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCC2=CC(C)OC2=O)O1,11376469,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1,C35H64O5,564.9,11.8,76,2,5,26,40,11376469,CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O,SMILES,,,"(2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O,,
Molecule 25,cis-Uvariamicin IV,CCCCCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2=CC(C)OC2=O)O1,85261996,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2=CC(C)OC2=O)O1,C37H68O5,592.9,12.9,76,2,5,28,42,85261996,CCCCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC2=CC(OC2=O)C)O)O,SMILES,,,4-[11-hydroxy-11-[5-(1-hydroxyheptadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one,CCCCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC2=CC(OC2=O)C)O)O,CCCCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC2=CC(OC2=O)C)O)O,,
Molecule 26,Cohibin A,CCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O,101729791,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O,C35H64O4,548.9,12.8,66.8,2,4,28,39,101729791,CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,SMILES,,,"(2S)-4-[(Z,13R,14R)-13,14-dihydroxytriacont-17-enyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,CCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCCCC1=CC(OC1=O)C)O)O,,
Molecule 27,Cohibin B,CCCCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O,102066451,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCC1=C[C@H](C)OC1=O,C35H64O4,548.9,12.8,66.8,2,4,28,39,102066451,CCCCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,SMILES,,,"(2S)-4-[(Z,11R,12R)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,CCCCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCC1=CC(OC1=O)C)O)O,,
Molecule 28,Cohibin C,CCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O,101058964,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O,C37H68O4,576.9,13.9,66.8,2,4,30,41,101058964,CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,SMILES,,,"(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,CCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O,,
Molecule 29,Cohibin D,CCCCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O,10627002,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O,C37H68O4,576.9,13.9,66.8,2,4,30,41,10627002,CCCCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,SMILES,,,"(2S)-4-[(Z,13R,14R)-13,14-dihydroxydotriacont-17-enyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,CCCCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCCCC1=CC(OC1=O)C)O)O,,
Molecule 30,Epomuricenin A,CCCCCCCCCCCCC1OC1CCC=CCCCCCCCCCCCCC1=CC(C)OC1=O,131752983,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCC1OC1CC/C=C\CCCCCCCCCCCCC1=CC(C)OC1=O,C35H62O3,530.9,13.8,38.8,0,3,27,38,131752983,CCCCCCCCCCCCC1C(O1)CC/C=C\CCCCCCCCCCCCC2=CC(OC2=O)C,SMILES,,,4-[(Z)-16-(3-dodecyloxiran-2-yl)hexadec-13-enyl]-2-methyl-2H-furan-5-one,CCCCCCCCCCCCC1C(O1)CC/C=C\CCCCCCCCCCCCC2=CC(OC2=O)C,CCCCCCCCCCCCC1C(O1)CCC=CCCCCCCCCCCCCC2=CC(OC2=O)C,,
Molecule 31,Epomuricenin B,CCCCCCCCCCCCCCC=CCCC1OC1CCCCCCCCCCC1=CC(C)OC1=O,131752984,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC/C=C/CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O,C35H62O3,530.9,13.8,38.8,0,3,27,38,131752984,CCCCCCCCCCCCCC/C=C/CCC1C(O1)CCCCCCCCCCC2=CC(OC2=O)C,SMILES,,,2-methyl-4-[10-[3-[(E)-octadec-3-enyl]oxiran-2-yl]decyl]-2H-furan-5-one,CCCCCCCCCCCCCC/C=C/CCC1C(O1)CCCCCCCCCCC2=CC(OC2=O)C,CCCCCCCCCCCCCCC=CCCC1C(O1)CCCCCCCCCCC2=CC(OC2=O)C,,
Molecule 32,Epoxymurin A,CCCCCCCCCCCCC=CCCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O,5281161,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O,C35H62O3,530.9,13.8,38.8,0,3,27,38,5281161,CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C,SMILES,,,4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one,CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C,CCCCCCCCCCCCC=CCCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C,,
Molecule 33,Gigantetronenin,CCCCCCCCCCCCC=CCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1,6439484,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1,C37H66O7,622.9,9.1,116,4,7,27,44,6439484,CCCCCCCCCCCC/C=C/CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,SMILES,,,"4-[2-hydroxy-7-[5-[(E)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC/C=C/CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,CCCCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 34,Javoricin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1,,expanded_literature_supported_muricata_candidate,yes,,NO_MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.8,116,4,7,26,42,10326193,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,Javoricin,CID recovered by alias lookup: Javoricin,"(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 35,Longifolicin,CCCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCCCC2=CC(C)OC2=O)O1,177313,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1,C35H64O6,580.9,10.3,96.2,3,6,26,41,177313,CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-4-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC2=CC(OC2=O)C)O)O)O,,
Molecule 36,Montecristin,CCCCCCCCCCCCC=CCCC=CCCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O,102083640,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCC1=C[C@H](C)OC1=O,C37H66O4,574.9,12.9,66.8,2,4,29,41,102083640,CCCCCCCCCCCC/C=C\CC/C=C\CC[C@H]([C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,SMILES,,,"(2S)-4-[(11R,12R,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC/C=C\CC/C=C\CC[C@H]([C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O,CCCCCCCCCCCCC=CCCC=CCCC(C(CCCCCCCCCCC1=CC(OC1=O)C)O)O,,
Molecule 37,Muricadienin,CCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCC1=CC(C)OC1=O,101949818,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@H](C)OC1=O,C35H62O2,514.9,14.7,26.3,0,2,27,37,101949818,CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@@H](OC1=O)C,SMILES,,,"(2S)-2-methyl-4-[(13Z,17Z)-triaconta-13,17-dienyl]-2H-furan-5-one",CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCC1=C[C@@H](OC1=O)C,CCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCC1=CC(OC1=O)C,,
Molecule 38,Muricapentocin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCC(O)CCCC(O)CC2=CC(C)OC2=O)O1,44559053,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCC(O)CCCC(O)CCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.3,137,5,8,26,43,44559053,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC(CCCC(CCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,13R)-2,6,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC(CCCC(CCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 39,Muricatacin,CCCCCCCCCCCCC(O)C1CCC(=O)O1,3035657,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CCC(=O)O1,C17H32O3,284.4,5.8,46.5,1,3,12,20,3035657,CCCCCCCCCCCC[C@H]([C@H]1CCC(=O)O1)O,SMILES,,,(5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-one,CCCCCCCCCCCC[C@H]([C@H]1CCC(=O)O1)O,CCCCCCCCCCCCC(C1CCC(=O)O1)O,,
Molecule 40,Muricatenol,CCCCCCCCCCCCCCCC(O)C(O)CCC=CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O,102148374,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC/C=C\CCCC(O)CCCCCC(O)CC1=CC(C)OC1=O,C37H68O6,608.9,10.4,107,4,6,30,43,102148374,CCCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O,SMILES,,,"2-methyl-4-[(Z,16R,17R)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one",CCCCCCCCCCCCCCC[C@H]([C@@H](CC/C=C\CCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O,CCCCCCCCCCCCCCCC(C(CCC=CCCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O,,
Molecule 41,Muricatocin A,CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44584143,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,44584143,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,10S,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 42,Muricatocin B,CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44584144,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@H](O)C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,44584144,CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,10S,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 43,Muricatocin C,CCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,44584147,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@@H](O)C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O8,612.9,7.4,137,5,8,26,43,44584147,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,8R,10R,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O,,
Molecule 44,Muricin A,CCCCCC(O)C(O)CCCCCCC(O)C1CCC(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,44566988,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCC(O)C(O)CCCCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,44566988,CCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one",CCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCC(C(CCCCCCC(C1CCC(O1)CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 45,Muricin B,CCCCCC(O)C(O)CCCCCCC(O)C1CCC(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,44560012,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCC(O)C(O)CCCCCC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,44560012,CCCCCC(C(CCCCCC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2S)-2-hydroxy-12-[(2S,5S)-5-[(1S)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one",CCCCCC(C(CCCCCC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCC(C(CCCCCCC(C1CCC(O1)CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 46,Muricin C,CCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,44560013,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCC(O)C(O)CC[C@H](O)[C@@H]1CC[C@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.8,116,4,7,26,42,44560013,CCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2R)-2-hydroxy-14-[(2S,5S)-5-[(1S)-1,4,5-trihydroxydodecyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one",CCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 47,Muricin E,CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1,11092987,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCC(O)C(O)CCCCC[C@H](O)[C@@H]1CC[C@@H](CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C33H60O7,568.8,7.3,116,4,7,24,40,11092987,CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one",CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCC(C(CCCCCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 48,Muricin F,CCCCC(O)C(O)CC=CCCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,11813992,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCC(O)C(O)C/C=C\CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H62O7,594.9,8,116,4,7,25,42,11813992,CCCCC(C(C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one",CCCCC(C(C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCC(C(CC=CCCC(C1CCC(O1)CCCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 49,Muricin G,CCCCCCCCC=CCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,11082541,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCC/C=C\CC[C@H](O)[C@@H]1CC[C@@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H62O7,594.9,7.7,116,4,7,25,42,11082541,CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCC=CCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 50,Muricin H,CCCCCCCC(O)C(O)CCCCC(O)C1CCC(CCCCCCCCCCCCC2=CC(C)OC2=O)O1,44566985,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCC[C@H](O)[C@@H](O)CCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1,C35H64O6,580.9,9.9,96.2,3,6,26,41,44566985,CCCCCCC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R,6S,7S)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one",CCCCCCC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCC(C(CCCCC(C1CCC(O1)CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O,,
Molecule 51,Muricin I,CCCCCC=CCCC(O)C(O)CCCCC(O)C1CCC(CCCCCCCCCCCCC2=CC(C)OC2=O)O1,44566986,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCC/C=C\CC[C@H](O)[C@@H](O)CCCC[C@@H](O)[C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1,C37H66O6,606.9,10.3,96.2,3,6,27,43,44566986,CCCCC/C=C\CC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R,6S,7S)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one",CCCCC/C=C\CC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O,CCCCCC=CCCC(C(CCCCC(C1CCC(O1)CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O,,
Molecule 52,Muricin J,CCCCCCCCCCCCC(O)C1CCC(C(O)CC(O)CCCCCCCCC(O)CC2=CC(C)OC2=O)O1,86298571,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CC(O)CCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,9,116,4,7,26,42,86298571,CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2S,13R)-2,11,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 53,Muricin K,CCCCCCCC(O)CCCCCCCC(O)C1CCC(C(O)CCCCCCCC(O)CC2=CC(C)OC2=O)O1,86298572,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCC(O)CCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.4,116,4,7,26,42,86298572,CCCCCCCC(CCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2S,10R)-10-[(2R,5R)-5-[(1R)-1,9-dihydroxyhexadecyl]oxolan-2-yl]-2,10-dihydroxydecyl]-2-methyl-2H-furan-5-one",CCCCCCCC(CCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCC(CCCCCCCC(C1CCC(O1)C(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 54,Muricin L,CCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,163184209,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCC[C@@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O7,596.9,8.8,116,4,7,26,42,163184209,CCCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-4-[(2S)-2-hydroxy-13-[(2R,5S)-5-[(1S,4S,5R)-1,4,5-trihydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",CCCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
Molecule 55,Muridienin 3,CCCCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCC1=CC(C)OC1=O,86197142,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCC1=CC(C)OC1=O,C37H66O2,542.9,15.8,26.3,0,2,29,39,86197142,CCCCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCC1=CC(OC1=O)C,SMILES,,,"4-dotriaconta-11,15-dienyl-2-methyl-2H-furan-5-one",CCCCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCC1=CC(OC1=O)C,CCCCCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCC1=CC(OC1=O)C,,
Molecule 56,Muridienin 4,CCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCCCC1=CC(C)OC1=O,131751208,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCCCC1=CC(C)OC1=O,C37H66O2,542.9,15.8,26.3,0,2,29,39,131751208,CCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCCCC1=CC(OC1=O)C,SMILES,,,"4-[(15E,19E)-dotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCCCC1=CC(OC1=O)C,CCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCCCC1=CC(OC1=O)C,,
Molecule 57,Murisolin,CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1,11399084,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C35H64O6,580.9,10.3,96.2,3,6,26,41,11399084,CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,SMILES,,,"(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O,,
Molecule 58,Sabadelin,CCCCCCCCCCCCCCC1OC1CCC=CCCCCCCCCCCC1=CC(C)OC1=O,101006011,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCCCCCCC1=C[C@H](C)OC1=O,C35H62O3,530.9,13.8,38.8,0,3,27,38,101006011,CCCCCCCCCCCCCC[C@@H]1[C@@H](O1)CC/C=C\CCCCCCCCCCC2=C[C@@H](OC2=O)C,SMILES,,,"(2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one",CCCCCCCCCCCCCC[C@@H]1[C@@H](O1)CC/C=C\CCCCCCCCCCC2=C[C@@H](OC2=O)C,CCCCCCCCCCCCCCC1C(O1)CCC=CCCCCCCCCCCC2=CC(OC2=O)C,,
Molecule 59,Xylomaticin,CCCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1,10077684,expanded_literature_supported_muricata_candidate,yes,,MATCH,CCCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1,C37H68O7,624.9,9.5,116,4,7,28,44,10077684,CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,SMILES,,,"(2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one",CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O,,
