In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST0506A025
Common Name	Gln-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-glutamine
Synonyms	-
Exact Mass	520.3512 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C29H48N2O6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	WKNSSWRPDRZCAQ-BIJSRRLCSA-N
InChI	InChI=1S/C29H48N2O6/c1-16(4-9-25(35)31-22(27(36)37)7-8-24(30)34)19-5-6-20-26-21( 11-13-29(19,20)3)28(2)12-10-18(32)14-17(28)15-23(26)33/h16-23,26,32-33H,4-15H2,1 -3H3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,26+,28+,29-/m 1/s1
SMILES	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](CC[C@]12C)[C@@]1 (C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)