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CHEBI:168910 - 1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate

ChEBI IDCHEBI:168910
ChEBI Name1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O7
Net Charge0
Average Mass532.718
Monoisotopic Mass532.34000
SMILES[H][C@@]12CC[C@]([H])([C@H](C)OCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](OC(=O)CCCC(=O)O)C[C@H](O)C1=C
InChIInChI=1S/C31H48O7/c1-20-23(18-24(19-27(20)32)38-29(35)10-6-9-28(33)34)12-11-22-8-7-15-31(5)25(13-14-26(22)31)21(2)37-17-16-30(3,4)36/h11-12,21,24-27,32,36H,1,6-10,13-19H2,2-5H3,(H,33,34)/b22-11+,23-12-/t21-,24+,25+,26-,27-,31+/m0/s1
InChIKeyOREIUHIOTGIWFL-JFLHORETSA-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)
1,25-dihydroxy-22-oxavitamin D3 3-hemiglutarate/ 1,25-dihydroxy-22-oxacholecalciferol 3-hemiglutarate (CHEBI:168910) is a vitamin D (CHEBI:27300)
IUPAC Name 
5-[(1R,3Z,5S)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-5-oxopentanoic acid
Manual XrefsDatabases
7826535ChemSpider
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