Structure Database (LMSD)
Common Name
6alpha-Glucuronosylhyodeoxycholate
Systematic Name
3α,6α-dihydroxy-5β-cholan-24-oic acid 6-D-glucuronide
Synonyms
LM ID
LMST05010016
Status
Active
Exact Mass
Calculate m/z
568.32475
Formula
Abbrev
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