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CHEBI:185158 - (-)-Cassaic acid

ChEBI IDCHEBI:185158
ChEBI Name(-)-Cassaic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O4
Net Charge0
Average Mass334.456
Monoisotopic Mass334.21441
SMILES[H][C@@]12CC(=O)[C@]3([H])C(CC/C(=C/C(=O)O)[C@@H]3C)[C@@]1(C)CC[C@H](O)C2(C)C
InChIInChI=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
InChIKeyYIEVFZIFSUHCIY-BIHFIZMXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(-)-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
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