EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:178551 - 1alpha,25-dihydroxy-11alpha-methoxyvitamin D3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol

ChEBI IDCHEBI:178551
ChEBI Name1alpha,25-dihydroxy-11alpha-methoxyvitamin D3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)C[C@@H](OC)C/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C28H46O4/c1-18(8-7-13-27(3,4)31)24-11-12-25-21(15-23(32-6)17-28(24,25)5)10-9-20-14-22(29)16-26(30)19(20)2/h9-10,18,22-26,29-31H,2,7-8,11-17H2,1,3-6H3/b20-9-,21-10+/t18-,22-,23+,24-,25+,26+,28-/m1/s1
InChIKeyVCPAUMJVWKQSBU-IQZWSEMJSA-N
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-11alpha-methoxyvitamin D3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol (CHEBI:178551) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
7826429ChemSpider
LMST03020377LIPID MAPS