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CHEBI:169808 - 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol

ChEBI IDCHEBI:169808
ChEBI Name1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H56O4
Net Charge0
Average Mass516.807
Monoisotopic Mass516.41786
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@@H](CCCCCCO)[C@H](O)C1=C
InChIInChI=1S/C33H56O4/c1-23(12-10-19-32(3,4)37)28-17-18-29-25(13-11-20-33(28,29)5)15-16-26-22-30(35)27(31(36)24(26)2)14-8-6-7-9-21-34/h15-16,23,27-31,34-37H,2,6-14,17-22H2,1,3-5H3/b25-15+,26-16-/t23-,27-,28-,29+,30-,31-,33-/m1/s1
InChIKeyMAINXJQGDLCPQQ-ALINLBMXSA-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-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol (CHEBI:169808) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,2R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(6-hydroxyhexyl)-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
LMST03020534LIPID MAPS
7826577ChemSpider