CHEBI:168865 - 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norcholecalciferol

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-(3-hydroxypropoxy)-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norcholecalciferol
ChEBI ID CHEBI:168865
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H50O5
Net Charge 0
Average Mass 478.714
Monoisotopic Mass 478.36582
InChI InChI=1S/C29H50O5/c1-20(8-5-14-28(2,3)33)23-12-13-24-22(9-6-15-29(23,24)4)11-10-21-18-25(31)27(26(32)19-21)34-17-7-16-30/h10-11,20,23-27,30-33H,5-9,12-19H2,1-4H3/b21-10-,22-11+/t20-,23-,24+,25-,26-,27?,29-/m1/s1
InChIKey SGILNBMDWGBSLS-RUPLTCSNSA-N
SMILES OC(CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C/3\C[C@@H](O)C(OCCCO)[C@H](O)C3)[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
Homo sapiens (NCBI:txid9606) Found in hTERT-RPE1 cell (BTO:0004790). 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-(3-hydroxypropoxy)-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norcholecalciferol (CHEBI:168865) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3R)-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-(3-hydroxypropoxy)cyclohexane-1,3-diol
Manual Xref Database
LMST03020550 LIPID MAPS
View more database links