Structure Database (LMSD)

Common Name
Glycocholic acid 3-glucuronide
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-glycine 3-D-glucuronide
Synonyms
LM ID
LMST05010023
Formula
C32H51NO12
Exact Mass
Calculate m/z
641.341129
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Glycine conjugates [ST0503]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
BWWWIHHYPYDOJQ-VXRFQTOZSA-N
InChi (Click to copy)
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)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)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(NCC(O)=O)=O)CC[C@@]21[H])[H]

Other Databases

HMDB ID
HMDB02472
PubChem CID
21252304

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 608.92
Topological Polar Surface Area 225.38
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 3.06
Molar Refractivity 160.82

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Created at
-
Updated at
25th Mar 2021