Structure Database (LMSD)

Common Name
3a,7b,12a-Trihydroxyoxocholanyl-Glycine
Systematic Name
N-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-glycine
Synonyms
LM ID
LMST05030007
Formula
C26H43NO6
Exact Mass
Calculate m/z
465.309039
Sum Composition
ST 24:1;O4;Gly
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glycine conjugates [ST0503]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
RFDAIACWWDREDC-IFZPJRIXSA-N
InChi (Click to copy)
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12([C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)NCC(=O)O)CC[C@@]21[H])[H]

Other Databases

HMDB ID
HMDB0000331
CHEBI ID
170867
PubChem CID
44263376

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 467.38
Topological Polar Surface Area 127.09
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 3.71
Molar Refractivity 125.07

Admin

Created at
-
Updated at
24th Apr 2024