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

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ChEBI Name 1alpha,25-dihydroxy-20-epivitamin D2 / 1alpha,25-dihydroxy-20-epiergocalciferol
ChEBI ID CHEBI:169527
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O3
Net Charge 0
Average Mass 428.657
Monoisotopic Mass 428.32905
InChI InChI=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
InChIKey ZGLHBRQAEXKACO-WTRXXGINSA-N
SMILES OC([C@H](\C=C\[C@@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C)(C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing 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 Xref Database
LMST03010032 LIPID MAPS
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