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CHEBI:191272 - 1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3

ChEBI IDCHEBI:191272
ChEBI Name1alpha,25-dihydroxy-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O4
Net Charge0
Average Mass468.678
Monoisotopic Mass468.32396
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CC(C#CCO)=C/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C30H44O4/c1-20(8-6-14-29(3,4)34)26-12-13-27-24(16-22(9-7-15-31)19-30(26,27)5)11-10-23-17-25(32)18-28(33)21(23)2/h10-11,16,20,25-28,31-34H,2,6,8,12-15,17-19H2,1,3-5H3/b23-10-,24-11+/t20-,25-,26-,27+,28+,30-/m1/s1
InChIKeyNJUJRWBCZZOGPP-WNBCMPCPSA-N
Species of MetaboliteComponentSourceComments
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-11-(3-hydroxy-1-propynyl)-9,11-didehydrovitamin D3 (CHEBI:191272) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-(3-hydroxyprop-1-ynyl)-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826493ChemSpider
LMST03020448LIPID MAPS