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CHEBI:187216 - calicoferol A

ChEBI IDCHEBI:187216
ChEBI Namecalicoferol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O2
Net Charge0
Average Mass396.615
Monoisotopic Mass396.30283
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/CC(C)C)[C@@]1(C)CCC(=O)[C@H]2CCc1cc(O)ccc1C
InChIInChI=1S/C27H40O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1
InChIKeyMDPPOIXSNMVHOD-FBPKMIEBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
calicoferol A (CHEBI:187216) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
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7826637ChemSpider
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