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CHEBI:231099 - Becocalcidiol

Default Structure
ChEBI IDCHEBI:231099
ChEBI NameBecocalcidiol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H36O2
Net Charge0
Average Mass344.539
Monoisotopic Mass344.27153
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
InChIKeyQSLUXQQUPXBIHH-YHSKWIAJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Becocalcidiol (CHEBI:231099) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
4451487ChemSpider
D08868KEGG DRUG
DB04891DrugBank
LMST03020650LIPID MAPS
VD1PDBeChem