Structure database (LMSD)

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LM IDLMST05010073
Common NamePregnanediol-3-glucuronide
Systematic Name5β-Pregnane-3α,20α-diol-3α-glucuronide
Synonyms-
Exact Mass
496.3036 (neutral)    Calculate m/z:
FormulaC27H44O8
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
AbbrevST 21:0;O2;GlcA
PubChem CID123796
CHEBI ID88765
InChIKeyZFFFJLDTCLJDHL-JQYCEVDMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
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SMILES
C1C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@]3([H])[C@@]12C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic RingsRotatable Bonds4
 van der Waals
Molecular Volume
481.54Topological Polar
Surface Area
138.75Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP4.31Molar
Refractivity
129.67