CHEBI:231099 - Becocalcidiol

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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 Becocalcidiol
ChEBI ID CHEBI:231099
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H36O2
Net Charge 0
Average Mass 344.539
Monoisotopic Mass 344.27153
InChI InChI=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
InChIKey QSLUXQQUPXBIHH-YHSKWIAJSA-N
SMILES O[C@@H]1C/C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@H](CC)C)(CCC2)C)/C[C@@H](O)C1=C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
4451487 ChemSpider
D08868 KEGG DRUG
DB04891 KEGG DRUG
LMST03020650 LIPID MAPS
VD1 PDBeChem
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