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CHEBI:168694 - 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol

ChEBI IDCHEBI:168694
ChEBI Name1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O5
Net Charge0
Average Mass476.698
Monoisotopic Mass476.35017
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@@H](OCCO)[C@H](O)C1=C
InChIInChI=1S/C29H48O5/c1-19(8-6-14-28(3,4)33)23-12-13-24-21(9-7-15-29(23,24)5)10-11-22-18-25(31)27(34-17-16-30)26(32)20(22)2/h10-11,19,23-27,30-33H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26-,27-,29-/m1/s1
InChIKeyYKRXLAZFRPNVQD-GLBGDYBGSA-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)
1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol (CHEBI:168694) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020440LIPID MAPS
7826485ChemSpider