In-Silico Structure Database (LMISSD)
Common Name
Val-UDCA
Systematic Name
N-(3α,7β-dihydroxy-5β-cholan-24-oyl)-valine
LM ID
LMST0506A102
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
491.361074
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
DWKUILAFNXKAFN-IWUXNVBNSA-N
InChi (Click to copy)
InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,28+,29-/m1/s1
SMILES (Click to copy)
CC(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