In-Silico Structure Database (LMISSD)
Common Name
Ile-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-isoleucine
LM ID
LMST0506A028
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)
RSENRUOYAHKCHG-OOTYSSKVSA-N
InChi (Click to copy)
InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17-,18+,19-,20+,21+,22-,23-,24+,26-,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]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O)O