In-Silico Structure Database (LMISSD)
Common Name
His-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-histidine
LM ID
LMST0506A009
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)
GOBIDZCUVCOUAI-YJZFKLOMSA-N
InChi (Click to copy)
InChI=1S/C30H47N3O6/c1-16(4-7-26(37)33-23(28(38)39)12-18-14-31-15-32-18)20-5-6-21-27-22(13-25(36)30(20,21)3)29(2)9-8-19(34)10-17(29)11-24(27)35/h14-17,19-25,27,34-36H,4-13H2,1-3H3,(H,31,32)(H,33,37)(H,38,39)/t16-,17+,19-,20-,21+,22+,23+,24-,25+,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](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O