In-Silico Structure Database (LMISSD)
Common Name
DOPA-CA
Systematic Name
N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-dihydroxyphenylalanine
LM ID
LMST0506A014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
587.345819
Formula
Main
Classification
Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Amino acid conjugates [ST0506]
String Representations
InChiKey (Click to copy)
BKUPZHCMTLXWET-FWDQAVKXSA-N
InChi (Click to copy)
InChI=1S/C33H49NO8/c1-17(4-9-29(40)34-24(31(41)42)12-18-5-8-25(36)26(37)13-18)21-6-7-22-30-23(16-28(39)33(21,22)3)32(2)11-10-20(35)14-19(32)15-27(30)38/h5,8,13,17,19-24,27-28,30,35-39H,4,6-7,9-12,14-16H2,1-3H3,(H,34,40)(H,41,42)/t17-,19+,20-,21-,22+,23+,24+,27-,28+,30+,32+,33-/m1/s1
SMILES (Click to copy)
C[C@H](CCC(=N[C@@H](Cc1ccc(c(c1)O)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