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

ChEBI IDCHEBI:168865
ChEBI Name1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)-19-norcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H50O5
Net Charge0
Average Mass478.714
Monoisotopic Mass478.36582
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1C[C@@H](O)C(OCCCO)[C@H](O)C1
InChIInChI=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
InChIKeySGILNBMDWGBSLS-RUPLTCSNSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
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-(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
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