In-Silico Structure Database (LMISSD)
Common Name
Thr-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-threonine
LM ID
LMST0506A036
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
493.340339
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
FDLBWFQZCBIUPV-GLPAMVAXSA-N
InChi (Click to copy)
InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16-,17+,18-,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H]([C@@H](C)O)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