EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185504 - 16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3

ChEBI IDCHEBI:185504
ChEBI Name16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O7
Net Charge0
Average Mass546.745
Monoisotopic Mass546.35565
SMILES[H][C@]1([C@@H](C)CCCC(C)(C)O)[C@H](OC(=O)CCCC(=O)O)C[C@@]2([H])/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C
InChIInChI=1S/C32H50O7/c1-20(9-7-15-31(3,4)38)30-27(39-29(37)12-6-11-28(35)36)19-25-22(10-8-16-32(25,30)5)13-14-23-17-24(33)18-26(34)21(23)2/h13-14,20,24-27,30,33-34,38H,2,6-12,15-19H2,1,3-5H3,(H,35,36)/b22-13+,23-14-/t20-,24+,25-,26-,27+,30-,32-/m0/s1
InChIKeyBSFJAECYHQSOSY-ONZABAPRSA-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)
16-Glutaryloxy-1alpha,25-dihydroxy-20-epivitamin D3 (CHEBI:185504) is a vitamin D (CHEBI:27300)
IUPAC Name 
5-[[(1R,2R,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl]oxy]-5-oxopentanoic acid
Manual XrefsDatabases
9170385ChemSpider
LMST03020635LIPID MAPS