In-Silico Structure Database (LMISSD)
Common Name
Ala-CDCA
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-alanine
LM ID
LMST0506A019
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
463.329774
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
HHGKPVQSNIVPPF-ZNFFIOPCSA-N
InChi (Click to copy)
InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16+,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](C)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