In-Silico Structure Database (LMISSD)

H HO OH OH O N H H H O OH H H H
Common Name
Ile-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-isoleucine
LM ID
LMST0506A010
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
521.371639
Formula
C30H51NO6
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]

String Representations

InChiKey (Click to copy)
FEXHCONWLZMXHC-FQJHJMTISA-N
InChi (Click to copy)
InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-24(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)/t16-,17+,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](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O)O

References

Other Databases