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CHEBI:168834 - 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxycholecalciferol

ChEBI IDCHEBI:168834
ChEBI Name24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O4
Net Charge0
Average Mass454.651
Monoisotopic Mass454.30831
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CC#CC3OC3C(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C29H42O4/c1-18(8-6-10-26-27(33-26)28(3,4)32)23-13-14-24-20(9-7-15-29(23,24)5)11-12-21-16-22(30)17-25(31)19(21)2/h11-12,18,22-27,30-32H,2,7-9,13-17H2,1,3-5H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26?,27?,29-/m1/s1
InChIKeyJZEVIVBNTLIMOV-LGZYZDSISA-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)
24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1alpha,25-dihydroxycholecalciferol (CHEBI:168834) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]pent-4-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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