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amaranthin

MNXM4465 is deprecated and here replaced by MNXM1371745
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371745 Image of MNXM1371745
referencechebi:2621
formulaC30H34N2O19
global charge0
mol weight726.597
InChIKeyATSKDYKYMQVTGH-POBNKHOBSA-N
InChIInChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
SMILESO=C(O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1
MNX internals
InChI (mnx)InChI=1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 Image of MNXM1371745
SMILES (mnx)[CH:1]([CH:2]=[N+:32]1[C:13]2=[CH:7][C:15]([O-:34])=[C:16]([O:48][C@H:30]3[C@H:24]([O:51][C@H:29]4[C@H:22]([OH:39])[C@@H:19]([OH:36])[C@H:21]([OH:38])[C@@H:23]([C:28](=[O:46])[OH:47])[O:50]4)[C@@H:20]([OH:37])[C@H:18]([OH:35])[C@@H:17]([CH2:8][OH:33])[O:49]3)[CH:6]=[C:10]2[CH2:5][C@H:14]1[C:27](=[O:44])[OH:45])=[C:9]1[CH:3]=[C:11]([C:25](=[O:40])[OH:41])[NH:31][C@H:12]([C:26](=[O:42])[OH:43])[CH2:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:2621
chebi:2621
ATSKDYKYMQVTGH-POBNKHOBSA-N 		amaranthin
(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate
Amaranthin
Amaranthin betacyanin
Amarantin
betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucoside
betanidin 5-O-sophorobiuronic acid

kegg.compound:C08537
keggC:C08537
ATSKDYKYMQVTGH-POBNKHOBSA-N 		Amaranthin

metacyc.compound:CPD-8658
metacycM:CPD-8658
ATSKDYKYMQVTGH-POBNKHOBSA-L 		amaranthin
betanidin 5-O-beta-[1"->2']-glucosyluronate-beta-glucoside
betanidin 5-O-sophorobiuronic acid

keggC:M_C08537 		secondary/obsolete/fantasy identifier