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CHEBI:230246 - serofendic acid

ChEBI IDCHEBI:230246
ChEBI Nameserofendic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O4S
Net Charge0
Average Mass382.566
Monoisotopic Mass382.21778
SMILESCS(=O)C[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20+,21-,26?/m0/s1
InChIKeyRSTMEZAVUUMLEO-OTPBFAOLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
serofendic acid (CHEBI:230246) has parent hydride atisane (CHEBI:36471)
serofendic acid (CHEBI:230246) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
Manual XrefsDatabases
13115393ChemSpider