Structure database (LMSD)

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LM IDLMST03020258
Common Name1α,25-dihydroxyvitamin D3 / 1α,25-dihydroxycholecalciferol / calcitriol (W)
Systematic Name(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0285
PubChem CID5280453
KEGG IDC01673
HMDB IDHMDB0001903
CHEBI ID17823
SWISSLIPIDS IDSLM:000000475
CAYMAN ID71820
InChIKeyGMRQFYUYWCNGIN-NKMMMXOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-
21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10
+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC
(O)(C)C)/C[C@@H](O)C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
457.03Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.56Molar
Refractivity
125.57