EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:41288 - 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3

Default Structure
ChEBI IDCHEBI:41288
ChEBI Name2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3
Stars
Last Modified17 October 2009
DownloadsMolfile
FormulaC30H50O4
Net Charge0
Average Mass474.726
Monoisotopic Mass474.37091
SMILES[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])/C(=C([H])/C([H])=C3\C(=C([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
InChIInChI=1S/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1
InChIKeyDSWDAXGEZVIPHP-BRDKTQIRSA-N
ChEBI Ontology
Outgoing Relation(s)
2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 (CHEBI:41288) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triolPDBeChem
2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3PDBeChem
Manual XrefsDatabases
C3OPDBeChem