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CHEBI:186536 - Atocalcitol

ChEBI IDCHEBI:186536
ChEBI NameAtocalcitol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H46O4
Net Charge0
Average Mass494.716
Monoisotopic Mass494.33961
SMILES[H][C@@]12CC[C@]([H])([C@@H](C)COCc3cccc(C(C)(C)O)c3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1
InChIKeyCFIFSLBCJAXYTC-FJLAUVHZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
fat-soluble vitamin (role)  Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
ChEBI Ontology
Outgoing Relation(s)
Atocalcitol (CHEBI:186536) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
4948998ChemSpider
Registry NumbersSources
CAS:302904-82-1ChemIDplus