Structure Database (LMSD)

Systematic Name
N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfoxy)cholan-24-yl]-Glycine
Synonyms
LM ID
LMST05030011
Formula
C26H43NO9S
Exact Mass
Calculate m/z
545.265856
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glycine conjugates [ST0503]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
JZLKXIMBAHDSBJ-FRVQLJSFSA-N
InChi (Click to copy)
InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(26(17,18)3)36-37(33,34)35)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/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)NCC(=O)O)[C@@]4(C)[C@@H](OS(=O)(=O)O)C[C@]3([H])[C@@]2(C)CC1

References

Other Databases

HMDB ID
HMDB02644
CHEBI ID
186078
PubChem CID
20849201

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 512.26
Topological Polar Surface Area 170.46
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 4.79
Molar Refractivity 135.39

Admin

Created at
-
Updated at
1st Apr 2021