In-Silico Structure Database (LMISSD)
Common Name
His-alphaMCA
Systematic Name
N-(3α,6β,7α-trihydroxy-5β-cholan-24-oyl)-histidine
LM ID
LMST0506A133
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
545.346487
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
AUVLSPFJDNTZKO-GJPUTUCKSA-N
InChi (Click to copy)
InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23+,25+,26+,27+,29-,30-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](Cc1cnc[nH]1)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