In-Silico Structure Database (LMISSD)
Common Name
Leu-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-leucine
LM ID
LMST0506A050
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
505.376724
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
RKYMGSQLTHKABZ-DTHHIQQKSA-N
InChi (Click to copy)
InChI=1S/C30H51NO5/c1-17(2)14-25(28(35)36)31-27(34)11-6-18(3)22-9-10-23-21-8-7-19-15-20(32)12-13-29(19,4)24(21)16-26(33)30(22,23)5/h17-26,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1
SMILES (Click to copy)
CC(C)C[C@@H](C(=O)O)N=C(CC[C@@H](C)[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)O