In-Silico Structure Database (LMISSD)

Common Name
Gln-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-glutamine
LM ID
LMST0506A046
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
520.351238
Formula
C29H48N2O6
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)
FLXKZFGVFOVEJM-LWMJQZJZSA-N
InChi (Click to copy)
InChI=1S/C29H48N2O6/c1-16(4-11-26(35)31-23(27(36)37)9-10-25(30)34)20-7-8-21-19-6-5-17-14-18(32)12-13-28(17,2)22(19)15-24(33)29(20,21)3/h16-24,32-33H,4-15H2,1-3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23+,24+,28+,29-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CCC(=N)O)C(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O

References

Other Databases