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CHEBI:202280 - 13-methyl-thuggacin A

ChEBI IDCHEBI:202280
ChEBI Name13-methyl-thuggacin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H55NO7S
Net Charge0
Average Mass645.903
Monoisotopic Mass645.36992
SMILESC/C=C(C)/C=C(\C)C(O)C(C)C(O)C(O)C1C/C=C(C)\C=C\C(O)CC(O)C(C)c2nc(cs2)/C=C(\CCCCCC)C(=O)O1
InChIInChI=1S/C36H55NO7S/c1-8-10-11-12-13-27-19-28-21-45-35(37-28)25(6)30(39)20-29(38)16-14-23(4)15-17-31(44-36(27)43)34(42)33(41)26(7)32(40)24(5)18-22(3)9-2/h9,14-16,18-19,21,25-26,29-34,38-42H,8,10-13,17,20H2,1-7H3/b16-14+,22-9+,23-15-,24-18+,27-19+
InChIKeyDCJUWXLPEQBGGN-BTLPENNESA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (17506044)
ChEBI Ontology
Outgoing Relation(s)
13-methyl-thuggacin A (CHEBI:202280) is a thiazoles (CHEBI:48901)
IUPAC Name 
(2E,8Z,10E)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
Manual XrefsDatabases
78444005ChemSpider