Structure Database (LMSD)

Common Name
Cholic acid glucuronide
Systematic Name
3α-[(β-D-Glucopyranuronosyl)oxy]-7α,12α-dihydroxy-5β-cholanoic acid
Synonyms
LM ID
LMST05010044
Formula
C30H48O11
Exact Mass
Calculate m/z
584.319665
Sum Composition
ST 24:1;O5;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
RBLDVEUUCHVWMW-SXYQVCRBSA-N
InChi (Click to copy)
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)([H])CCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O

Other Databases

HMDB ID
HMDB0002577
CHEBI ID
137056
PubChem CID
21252309

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 557.17
Topological Polar Surface Area 196.28
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 3.66
Molar Refractivity 147.32

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Created at
-
Updated at
23rd Nov 2021