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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol
ChEBI ID CHEBI:168694
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H48O5
Net Charge 0
Average Mass 476.698
Monoisotopic Mass 476.35017
InChI InChI=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
InChIKey YKRXLAZFRPNVQD-GLBGDYBGSA-N
SMILES OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)[C@@H](OCCO)[C@H](O)C3=C)[H])C)[H])C)(C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via vitamin D )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
7826485 ChemSpider
LMST03020440 LIPID MAPS
View more database links