In-Silico Structure Database (LMISSD)
Common Name
Thr-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-threonine
LM ID
LMST0506A016
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
509.335254
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
WRLSMXLTDIMCNI-USDOIDPGSA-N
InChi (Click to copy)
InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)/t14-,15-,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](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O