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	LMST0506A029
Common Name	Leu-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-leucine
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	BAOWHAJSJGJSBV-QBMVOGBESA-N
InChI	InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-1 3-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3 ,(H,31,34)(H,35,36)/t18-,19+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1
SMILES	CC(C)C[C@@H](C(=O)O)N=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C) CC[C@H](C[C@H]1C[C@H]3O)O)O
MS Spectra	-
Status	Active (generated by computational methods)