Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03010053
Common Name1α,25,28-trihydroxyvitamin D2 / 1α,25,28-trihydroxyergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,28-tetrol
Synonyms-
Exact Mass
444.3240 (neutral)    Calculate m/z:
FormulaC28H44O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0401
PubChem CID6442094
InChIKeyUHMSHZFVGABXAS-KIAAZJKISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5
)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b
11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,28-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](CO)C(O)(C)C)
([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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