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CHEBI:169672 - 11alpha-Hemiglutaryloxy-1,25-dihydroxyvitamin D3

Default Structure
ChEBI IDCHEBI:169672
ChEBI Name11alpha-Hemiglutaryloxy-1,25-dihydroxyvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O6
Net Charge0
Average Mass544.773
Monoisotopic Mass544.37639
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)C[C@@H](CC(=O)CCCC(=O)O)C/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C33H52O6/c1-21(8-7-15-32(3,4)39)28-13-14-29-25(12-11-24-18-27(35)19-30(36)22(24)2)16-23(20-33(28,29)5)17-26(34)9-6-10-31(37)38/h11-12,21,23,27-30,35-36,39H,2,6-10,13-20H2,1,3-5H3,(H,37,38)/b24-11-,25-12+/t21-,23-,27-,28-,29+,30+,33-/m1/s1
InChIKeyAMPJOWCBMADIGZ-OKNBPXAMSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
11alpha-Hemiglutaryloxy-1,25-dihydroxyvitamin D3 (CHEBI:169672) is a vitamin D (CHEBI:27300)
IUPAC Name 
6-[(3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-yl]-5-oxohexanoic acid
Manual XrefsDatabases
24823363ChemSpider
LMST03020617LIPID MAPS