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
Status
Active
Exact Mass
Calculate m/z
584.319665
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

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