In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST0506A014
Common Name	DOPA-CA
Systematic Name	N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-dihydroxyphenylalanine
Synonyms	-
Exact Mass	587.3458 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C33H49NO8
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	BKUPZHCMTLXWET-FWDQAVKXSA-N
InChI	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	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
MS Spectra	-
Status	Active (generated by computational methods)