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CHEBI:180195 - calicoferol D

ChEBI IDCHEBI:180195
ChEBI Namecalicoferol D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O2
Net Charge0
Average Mass410.642
Monoisotopic Mass410.31848
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C(C)=C/CC(C)C)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C
InChIInChI=1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24?,25-,26+,28-/m1/s1
InChIKeyVCPSCMZUIRKCJL-HOCQEXNISA-N
ChEBI Ontology
Outgoing Relation(s)
calicoferol D (CHEBI:180195) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1R,3aS,7aR)-1-[(E,2S)-3,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Manual XrefsDatabases
4446854ChemSpider
LMST03020313LIPID MAPS