CHEBI:185158 - (-)-Cassaic 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 (-)-Cassaic acid
ChEBI ID CHEBI:185158
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O4
Net Charge 0
Average Mass 334.456
Monoisotopic Mass 334.21441
InChI InChI=1S/C20H30O4/c1-11-12(9-17(23)24)5-6-13-18(11)14(21)10-15-19(2,3)16(22)7-8-20(13,15)4/h9,11,13,15-16,18,22H,5-8,10H2,1-4H3,(H,23,24)/b12-9-/t11-,13?,15-,16-,18-,20+/m0/s1
InChIKey YIEVFZIFSUHCIY-BIHFIZMXSA-N
SMILES O[C@@H]1C([C@]2([C@@](C3[C@]([C@H](/C(/CC3)=C\C(O)=O)C)(C(=O)C2)[H])(CC1)C)[H])(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing (-)-Cassaic acid (CHEBI:185158) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2Z)-2-[(1R,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid
Manual Xref Database
24846769 ChemSpider
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