In-Silico Structure Database (LMISSD)
Common Name
Gln-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-glutamine
LM ID
LMST0506A007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
536.346153
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
CNGHUSPOYWEVTQ-OWWNDVJESA-N
InChi (Click to copy)
InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21+,22-,23+,26+,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]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O