Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03010052
Common Name(25S)-1α,25,26-trihydroxyvitamin D2 / (25S)-1α,25,26-trihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R,25S)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,26-
tetrol
Synonyms-
Exact Mass
444.3240 (neutral)    Calculate m/z:
FormulaC28H44O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0400
PubChem CID9547254
InChIKeyBXQJQHRLBLTYMC-SYGKCOSYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O4/c1-18(8-9-19(2)28(5,32)17-29)24-12-13-25-21(7-6-14-27(24,25)4)10-11-22-15-23(30)16-26(31)20(22)3/h8-11,18-19,23-26,29-32H,3,6-7,12-17H2,1-2,4-5H3/b9-8+,21-10+,22-11-/t18-,19+,23-,24-,25+,26+,27-,28-/m1/s1
Click to highlight InChI
SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)[C@@](O)(C)CO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
480.48Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.84Molar
Refractivity
131.93