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CHEBI:169498 - 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol

ChEBI IDCHEBI:169498
ChEBI Name1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O3
Net Charge0
Average Mass468.722
Monoisotopic Mass468.36035
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(O)(C3CC3)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C31H48O3/c1-20(6-4-17-31(34,24-10-11-24)25-12-13-25)27-14-15-28-22(7-5-16-30(27,28)3)8-9-23-18-26(32)19-29(33)21(23)2/h8-9,20,24-29,32-34H,2,4-7,10-19H2,1,3H3/b22-8+,23-9-/t20-,26-,27-,28+,29+,30-/m1/s1
InChIKeyXLOOAPQXGQUZDQ-FLOOHNOFSA-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-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol (CHEBI:169498) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dicyclopropyl-6-hydroxyhexan-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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