In-Silico Structure Database (LMISSD)
Common Name
Asp-HCA
Systematic Name
N-(3α,6α,7α-trihydroxy-5β-cholan-24-oyl)-aspartic acid
LM ID
LMST0506A107
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
523.314519
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
PWZDDMRZYTXEMR-ULAZFDFUSA-N
InChi (Click to copy)
InChI=1S/C28H45NO8/c1-14(4-7-21(31)29-20(26(36)37)13-22(32)33)16-5-6-17-23-18(9-11-27(16,17)2)28(3)10-8-15(30)12-19(28)24(34)25(23)35/h14-20,23-25,30,34-35H,4-13H2,1-3H3,(H,29,31)(H,32,33)(H,36,37)/t14-,15-,16-,17+,18+,19+,20+,23+,24-,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]1[C@H]([C@H]3O)O)O