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	LMST0506A046
Common Name	Gln-DCA
Systematic Name	N-(3α,12α-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	FLXKZFGVFOVEJM-LWMJQZJZSA-N
InChI	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,4-15H2,1-3H 3,(H2,30,34)(H,31,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23+,24+,28+,29-/m1/s 1
SMILES	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
MS Spectra	-
Status	Active (generated by computational methods)