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CHEBI:191275 - 1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorvitamin D3

ChEBI IDCHEBI:191275
ChEBI Name1alpha-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorvitamin D3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H42O3
Net Charge0
Average Mass474.685
Monoisotopic Mass474.31340
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C#Cc3cccc(C(C)(C)O)c3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C32H42O3/c1-21(11-12-23-8-6-10-26(18-23)31(3,4)35)28-15-16-29-24(9-7-17-32(28,29)5)13-14-25-19-27(33)20-30(34)22(25)2/h6,8,10,13-14,18,21,27-30,33-35H,2,7,9,15-17,19-20H2,1,3-5H3/b24-13+,25-14-/t21-,27-,28-,29+,30+,32-/m1/s1
InChIKeyXNNCIMFABXVYGU-CHNBMPJASA-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-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetranorvitamin D3 (CHEBI:191275) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-4-[3-(2-hydroxypropan-2-yl)phenyl]but-3-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
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