CHEBI:230246 - serofendic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name serofendic acid
ChEBI ID CHEBI:230246
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H34O4S
Net Charge 0
Average Mass 382.560
Monoisotopic Mass 382.21778
InChI InChI=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
InChIKey RSTMEZAVUUMLEO-OTPBFAOLSA-N
SMILES S(=O)(C[C@H]1[C@@H]2C[C@@H]3[C@@]([C@@H]1O)(CC[C@H]4[C@]3(CCC[C@@]4(C)C(O)=O)C)CC2)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
13115393 ChemSpider
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