Structure Database (LMSD)

Common Name
Sulfoglycolithocholate
Systematic Name
N-(3α-hydroxy-5β-cholan-24-oyl)-glycine 3-sulfate
Synonyms
LM ID
LMST05030004
Status
Active
Exact Mass
Calculate m/z
513.276026
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FHXBAFXQVZOILS-OETIFKLTSA-N
InChi (Click to copy)
InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@]3([H])C[C@@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@]12[H])[C@H](C)CCC(=O)NCC(O)=O)OS(O)(=O)=O)[H]

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 494.68
Topological Polar Surface Area 130.00
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 6.27
Molar Refractivity 131.59

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Created at
-
Updated at
1st Apr 2021