Structure database (LMSD)

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LM IDLMST05010021
Common Name25-hydroxyvitamin D2 25-(β-glucuronide) / 25 hydroxyergocalciferol 25-(β-
glucuronide)
Systematic Name(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol 25-D-
glucuronide
Synonyms-
Exact Mass
588.3662 (neutral)    Calculate m/z:
FormulaC34H52O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
LIPIDBANK IDVVD0627
PubChem CID9547260
HMDB IDHMDB0010360
InChIKeyMWEHQOJAQKGFMP-IZMSGZPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22
)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-
21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21
+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(OC4[C@H](O)[C@@H
](O)[C@H](O)[C@@H](C(O)=O)O4)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
604.44Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP6.68Molar
Refractivity
163.87