Structure Database (LMSD)
Common Name
6alpha-Glucuronosylhyodeoxycholate
Systematic Name
3α,6α-dihydroxy-5β-cholan-24-oic acid 6-D-glucuronide
Synonyms
LM ID
LMST05010016
Formula
Exact Mass
Calculate m/z
568.32475
Sum Composition
Status
Active
3D model of 6alpha-Glucuronosylhyodeoxycholate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MAXKTGFGXCXJFY-HHUAQUJWSA-N
InChi (Click to copy)
InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@]2([H])C[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]2([H])C1)[C@H](C)CCC(=O)O)O)[C@@H]1O[C@@H]([C@H]([C@H](O)[C@H]1O)O)C(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Glucuronidation of 6 alpha-hydroxy bile acids by human liver microsomes.,
J Clin Invest, 1987
J Clin Invest, 1987
Pubmed ID:
3110212
DOI:
10.1172/JCI113053
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
548.38
Topological Polar Surface Area
176.05
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
4.40
Molar Refractivity
145.41
Admin
Created at
-
Updated at
19th Mar 2021