In-Silico Structure Database (LMISSD)
Common Name
Asp-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-aspartic acid
LM ID
LMST0506A023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
507.319604
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
TZJSDNVVGFIRIY-OJDXPLIOSA-N
InChi (Click to copy)
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 (Click to copy)
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