Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05010050
Common Name11α-hydroxyprogesterone 11-glucosiduronic acid
Systematic Name3,20-dioxopregn-4-en-11α-yl β-D-glucopyranosiduronic acid
Synonyms-
Exact Mass
506.2516 (neutral)    Calculate m/z:
FormulaC27H38O9
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID53356726
CHEBI ID62672
InChIKeyWVTMNZAPPOMZST-RKCIHFDFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-
27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H
2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
SMILESC1CC2[C@@](C)([C@@]3([H])[C@H](O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C[
C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
482.41Topological Polar
Surface Area
152.66Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP3.33Molar
Refractivity
128.53