Structure database (LMSD)

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LM IDLMST05010023
Common NameGlycocholic acid 3-glucuronide
Systematic NameN-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-glycine 3-D-glucuronide
Synonyms-
Exact Mass
643.3568 (neutral)    Calculate m/z:
FormulaC32H53NO12
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassGlucuronides [ST0501]
PubChem CID44263357
HMDB IDHMDB02472
InChIKeyVWVUPCZJJTVACP-CZXMWULHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H53NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(1
7,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)4
3/h14-21,24-30,34-35,39-43H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+
,19+,20-,21+,24+,25?,26?,27?,28?,30?,31+,32-/m1/s1
SMILESO1C(C(O)O)C(O)C(C(O)C1O[C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([
H])([C@@](C)([H])CCC(NCC(O)=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
611.56Topological Polar
Surface Area
228.54Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
12
 logP2.57Molar
Refractivity
161.92