In-Silico Structure Database (LMISSD)
Common Name
Orn-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-ornithine
LM ID
LMST0506A031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
506.371973
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
ZJVHCRHSSTUJRW-YPGVXHCWSA-N
InChi (Click to copy)
InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](CCCN)C(=O)O)O)[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