In-Silico Structure Database (LMISSD)
Common Name
Arg-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-arginine
LM ID
LMST0506A041
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
548.393771
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
ODCMYURABUZDRD-HZPFSXGQSA-N
InChi (Click to copy)
InChI=1S/C30H52N4O5/c1-17(6-11-26(37)34-24(27(38)39)5-4-14-33-28(31)32)21-9-10-22-20-8-7-18-15-19(35)12-13-29(18,2)23(20)16-25(36)30(21,22)3/h17-25,35-36H,4-16H2,1-3H3,(H,34,37)(H,38,39)(H4,31,32,33)/t17-,18-,19-,20+,21-,22+,23+,24+,25+,29+,30-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O