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	LMST0506A010
Common Name	Ile-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-isoleucine
Synonyms	-
Exact Mass	521.3716 (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	C30H51NO6
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	FEXHCONWLZMXHC-FQJHJMTISA-N
InChI	InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-2 4(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2 ,1-5H3,(H,31,35)(H,36,37)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26-,27-,29-,30+/m 0/s1
SMILES	CC[C@H](C)[C@@H](C(=O)O)N=C(CC[C@@H](C)[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)O
MS Spectra	-
Status	Active (generated by computational methods)