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tomatine

MNXM87442 is deprecated and here replaced by MNXM740953
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM740953

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

formula

C₅₀H₈₃NO₂₁

charge

mass

1033.54576

reference

chebi:9630

InChIKey

REJLGAUYTKNVJM-SGXCCWNXSA-N

InChI

InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

SMILES

C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9630 chebi:9630	tomatine (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside A''-Tomatidine Tomatin Tomatine alpha-tomatine lycopersicin
kegg.compound:C10827 keggC:C10827	Tomatine
hmdb:HMDB0034103	Tomatine 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol A''-tomatidine Lycopersicin Tomatidine, glycoside Tomatin a-Tomatine alpha -Tomatine alpha-Tomatine
seed.compound:cpd07713 seedM:cpd07713	Tomatine alpha-tomatine lycopersicin tomatine
metacyc.compound:CPD-17696 metacycM:CPD-17696	alpha-tomatine lycopersicin tomatine
lipidmaps:LMST01150015 lipidmapsM:LMST01150015	tomatine (22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside A''-Tomatidine Tomatine alpha-tomatine lycopersicin
hmdb:HMDB34103 keggC:M_C10827 seedM:M_cpd07713	secondary/obsolete/fantasy identifier