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	LMST0506A034
Common Name	DOPA-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-dihydroxyphenylalanine
Synonyms	-
Exact Mass	571.3509 (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	C33H49NO7
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	GBDRWAMVZYSZPP-OEVVECLKSA-N
InChI	InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22 -6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18, 20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-, 23+,24+,25+,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](CC[C@]12C )[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
MS Spectra	-
Status	Active (generated by computational methods)