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	LMST0506A049
Common Name	Ile-DCA
Systematic Name	N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-isoleucine
Synonyms	-
Exact Mass	505.3767 (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	C30H51NO5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	QTMPUVRWTSAYOC-RBACLHALSA-N
InChI	InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-1 9-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3 ,(H,31,34)(H,35,36)/t17-,18+,19+,20+,21-,22+,23-,24-,25-,27-,29-,30+/m0/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]3CC[C@@H]4C[C@@H](CC[ C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O)O
MS Spectra	-
Status	Active (generated by computational methods)