In-Silico Structure Database (LMISSD)
Common Name
Ile-DCA
Systematic Name
N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-isoleucine
LM ID
LMST0506A049
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)
QTMPUVRWTSAYOC-RBACLHALSA-N
InChi (Click to copy)
InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)12-7-18(3)22-10-11-23-21-9-8-19-15-20(32)13-14-29(19,4)24(21)16-25(33)30(22,23)5/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17-,18+,19+,20+,21-,22+,23-,24-,25-,27-,29-,30+/m0/s1
SMILES (Click to copy)
CC[C@H](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