In-Silico Structure Database (LMISSD)
Common Name
Glu-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-glutamic acid
LM ID
LMST0506A047
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
521.335254
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
ZDFLHZVTXWIGQV-LWMJQZJZSA-N
InChi (Click to copy)
InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6-5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(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(=O)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