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	LMST0506A023
Common Name	Asp-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-aspartic acid
Synonyms	-
Exact Mass	507.3196 (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	C28H45NO7
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	TZJSDNVVGFIRIY-OJDXPLIOSA-N
InChI	InChI=1S/C28H45NO7/c1-15(4-7-23(32)29-21(26(35)36)14-24(33)34)18-5-6-19-25-20(9- 11-28(18,19)3)27(2)10-8-17(30)12-16(27)13-22(25)31/h15-22,25,30-31H,4-14H2,1-3H3 ,(H,29,32)(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21+,22-,25+,27+,28-/m1/s1
SMILES	C[C@H](CCC(=N[C@@H](CC(=O)O)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)