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deacetylisoipecoside

PropertiesImage
MNX_IDMNXM3253 Image of MNXM3253
referencechebi:58091
formulaC25H34NO11
global charge1
mol weight524.543
InChIKeyMTAVTRZTGFLKSC-ONGZBVEHSA-O
InChIInChI=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
SMILESC=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
MNX internals
InChI (mnx)InChI=1/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/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 Image of MNXM3253
SMILES (mnx)[C@H:1]1([CH2:17][C@H:14]2[C@@H:13]([CH:15]=[CH2:19])[CH:25]([NH:26][O@:27]3[O:28][O:31]([O:32][OH:37])[O@@:35]([OH:36])[O@:29]([OH:30])[O@@:33]3[OH:34])[CH2:18][CH:20]=[C:16]2[C:21]([CH2:22][CH3:24])=[CH2:23])[c:2]2[c:4]([cH:8][c:10]([CH3:12])[c:9]([CH3:11])[cH:5]2)[CH2:7][CH2:6][CH2:3]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58091
chebi:58091
MTAVTRZTGFLKSC-ONGZBVEHSA-O 		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
MTAVTRZTGFLKSC-ONGZBVEHSA-N 		Deacetylisoipecoside

seed.compound:cpd04512
seedM:cpd04512
MTAVTRZTGFLKSC-ONGZBVEHSA-O 		Deacetylisoipecoside
(1S)-deacetylisoipecoside
N-deacetylisoipecoside
deacetylisoipecoside

metacyc.compound:DEACETYLISOIPECOSIDE
metacycM:DEACETYLISOIPECOSIDE
MTAVTRZTGFLKSC-ONGZBVEHSA-O 		deacetylisoipecoside
(1S)-deacetylisoipecoside
N-deacetylisoipecoside

CHEBI:17286
chebi:17286
MTAVTRZTGFLKSC-ONGZBVEHSA-N 		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