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tomatine

Properties

Image

Occurences in reactions

MNX_ID

MNXM1379975

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₅₀H₈₃NO₂₁

charge

mass

1034.2

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

[CH3:1][C@H:20]1[CH2:7][CH2:12][C@:50]2([C@@H:21]([CH3:2])[C@H:32]3[C@H:28]([CH2:14][C@H:26]4[C@@H:24]5[CH2:6][CH2:5][C@H:22]6[CH2:13][C@@H:23]([O:65][C@H:45]7[C@H:40]([OH:63])[C@@H:37]([OH:60])[C@@H:41]([O:69][C@H:47]8[C@H:43]([O:71][C@H:46]9[C@H:39]([OH:62])[C@@H:36]([OH:59])[C@H:34]([OH:57])[C@@H:29]([CH2:16][OH:52])[O:66]9)[C@@H:42]([O:70][C@H:44]9[C@H:38]([OH:61])[C@@H:33]([OH:56])[C@H:27]([OH:55])[CH2:19][O:64]9)[C@H:35]([OH:58])[C@@H:30]([CH2:17][OH:53])[O:67]8)[C@@H:31]([CH2:18][OH:54])[O:68]7)[CH2:8][CH2:10][C@:48]6([CH3:3])[C@H:25]5[CH2:9][CH2:11][C@@:49]43[CH3:4])[O:72]2)[NH:51][CH2:15]1

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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
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