In-Silico Structure Database (LMISSD)
Common Name
Thr-HCA
Systematic Name
N-(3α,6α,7α-trihydroxy-5β-cholan-24-oyl)-threonine
LM ID
LMST0506A120
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)
GPAKQPYYBQJQGJ-RDWGPDITSA-N
InChi (Click to copy)
InChI=1S/C28H47NO7/c1-14(5-8-21(32)29-23(15(2)30)26(35)36)17-6-7-18-22-19(10-12-27(17,18)3)28(4)11-9-16(31)13-20(28)24(33)25(22)34/h14-20,22-25,30-31,33-34H,5-13H2,1-4H3,(H,29,32)(H,35,36)/t14-,15-,16-,17-,18+,19+,20+,22+,23+,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]1[C@H]([C@H]3O)O)O