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CHEBI:169216 - 1alpha,24,25,28-tetrahydroxyvitamin D2 / 1alpha,24,25,28-tetrahydroxyergocalciferol

ChEBI IDCHEBI:169216
ChEBI Name1alpha,24,25,28-tetrahydroxyvitamin D2 / 1alpha,24,25,28-tetrahydroxyergocalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O5
Net Charge0
Average Mass460.655
Monoisotopic Mass460.31887
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@](O)(CO)C(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H44O5/c1-18(12-14-28(33,17-29)26(3,4)32)23-10-11-24-20(7-6-13-27(23,24)5)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/t18-,22-,23-,24+,25+,27-,28+/m1/s1
InChIKeySANQIAQVFWELQI-HTCFJHBOSA-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,24,25,28-tetrahydroxyvitamin D2 / 1alpha,24,25,28-tetrahydroxyergocalciferol (CHEBI:169216) is a vitamin D (CHEBI:27300)
IUPAC Name 
(2S)-2-[(E,3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-1-enyl]-3-methylbutane-1,2,3-triol
Manual XrefsDatabases
7826196ChemSpider
LMST03010055LIPID MAPS