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
C30H48O10
Exact Mass
Calculate m/z
568.32475
Sum Composition
ST 24:1;O4;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]

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
Pubmed ID: 3110212

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

Other Databases

KEGG ID
C11246
CHEBI ID
137822
PubChem CID
443097

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

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Created at
-
Updated at
19th Mar 2021