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	LMST0506A008
Common Name	Glu-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-glutamic acid
Synonyms	-
Exact Mass	537.3302 (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	C29H47NO8
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	CBUKBSJQVLLDJT-OWWNDVJESA-N
InChI	InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(1 4-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2 ,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21+,22-,23+,26+,28+, 29-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](CCC(=O)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
MS Spectra	-
Status	Active (generated by computational methods)