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deacetylisoipecoside

Properties

Image

Occurences in reactions

MNX_ID

MNXM3253

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₂₅H₃₄NO₁₁

charge

mass

524.21264

reference

chebi:58091

InChIKey

MTAVTRZTGFLKSC-ONGZBVEHSA-O

InChI

InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1

SMILES

C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc21

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58091 chebi:58091	deacetylisoipecoside (2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside deacetylisoipecoside cation deacetylisoipecoside(1+)
kegg.compound:C07304 keggC:C07304	Deacetylisoipecoside
seed.compound:cpd04512 seedM:cpd04512	Deacetylisoipecoside (1S)-deacetylisoipecoside N-deacetylisoipecoside deacetylisoipecoside
metacyc.compound:DEACETYLISOIPECOSIDE metacycM:DEACETYLISOIPECOSIDE	deacetylisoipecoside (1S)-deacetylisoipecoside N-deacetylisoipecoside
CHEBI:17286 chebi:17286	deacetylisoipecoside Deacetylisoipecoside methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate
chebi:14102 chebi:23566 chebi:4338 keggC:M_C07304 seedM:M_cpd04512	secondary/obsolete/fantasy identifier