In-Silico Structure Database (LMISSD)

Common Name
Gly-alphaMCA
Systematic Name
N-(3α,6β,7α-trihydroxy-5β-cholan-24-oyl)-glycine
LM ID
LMST0506A132
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
465.309039
Formula
C26H43NO6
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

String Representations

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

References

Other Databases