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CHEBI:169404 - 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrocholecalciferol

ChEBI IDCHEBI:169404
ChEBI Name1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O3
Net Charge0
Average Mass438.652
Monoisotopic Mass438.31340
SMILES[H][C@@]12CC[C@H](C(=C)C#CCC(O)(CC)CC)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C29H42O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,24-27,30-32H,3-4,6-7,9,11,14-19H2,1-2,5H3/b22-12+,23-13-/t24-,25-,26+,27+,28-/m1/s1
InChIKeyZBTUTZDSETXDGA-AWAPJYPXSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrocholecalciferol (CHEBI:169404) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(6-ethyl-6-hydroxyoct-1-en-3-yn-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
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