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CHEBI:169527 - 1alpha,25-dihydroxy-20-epivitamin D2 / 1alpha,25-dihydroxy-20-epiergocalciferol

ChEBI IDCHEBI:169527
ChEBI Name1alpha,25-dihydroxy-20-epivitamin D2 / 1alpha,25-dihydroxy-20-epiergocalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O3
Net Charge0
Average Mass428.657
Monoisotopic Mass428.32905
SMILES[H][C@@]12CC[C@]([H])([C@@H](C)/C=C/[C@H](C)C(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19-,23+,24+,25-,26-,28+/m0/s1
InChIKeyZGLHBRQAEXKACO-WTRXXGINSA-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-20-epivitamin D2 / 1alpha,25-dihydroxy-20-epiergocalciferol (CHEBI:169527) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03010032LIPID MAPS