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	LMST0506A030
Common Name	Lys-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-lysine
Synonyms	-
Exact Mass	520.3876 (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	C30H52N2O5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	LJAIXMQYBNEUSB-QBMVOGBESA-N
InChI	InChI=1S/C30H52N2O5/c1-18(7-10-26(35)32-24(28(36)37)6-4-5-15-31)21-8-9-22-27-23( 12-14-30(21,22)3)29(2)13-11-20(33)16-19(29)17-25(27)34/h18-25,27,33-34H,4-17,31H 2,1-3H3,(H,32,35)(H,36,37)/t18-,19+,20-,21-,22+,23+,24+,25-,27+,29+,30-/m1/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](CC[C@]12C)[C@@]1(C) CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)