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	LMST0506A011
Common Name	Lys-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-lysine
Synonyms	-
Exact Mass	536.3825 (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	C30H52N2O6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	FTOTVNJFGHCOCZ-PJGKWPCRSA-N
InChI	InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22( 16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16, 31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m 1/s1
SMILES	C[C@H](CCC(=N[C@@H](CCCCN)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)