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CHEBI:210163 - Thuggacin A

ChEBI IDCHEBI:210163
ChEBI NameThuggacin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC35H53NO7S
Net Charge0
Average Mass631.876
Monoisotopic Mass631.35427
SMILESC/C=C(C)/C=C(\C)C(O)C(C)[C@H](O)[C@@H](O)[C@H]1C/C=C\C=C\[C@H](O)C[C@@H](O)[C@H](C)c2nc(cs2)/C=C(\CCCCCC)C(=O)O1
InChIInChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1
InChIKeyCGUNOWXWUXNOPE-IZQHEKLCSA-N
Species of MetaboliteComponentSourceComments
Sorangium (ncbitaxon:39643) - PubMed (17506044)
ChEBI Ontology
Outgoing Relation(s)
Thuggacin A (CHEBI:210163) is a thiazoles (CHEBI:48901)
IUPAC Name 
(2E,6R,8Z,10E,12R,14R,15S)-3-hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,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
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28647135ChemSpider