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anthocyanin A5

MNXM26990 is deprecated and here replaced by MNXM1368901
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368901 Image of MNXM1368901
referencechebi:192537
formulaC44H45O25
global charge-1
mol weight973.819
InChIKeyJKGXHHXZZLNEGD-XINMMMEUSA-M
InChIInChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p-1/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1
SMILESO=C([O-])CC(=O)OC[C@H]1O[C@@H](OC2=CC([O-])=CC3=[O+]C(C4=CC(O)=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/t24-,28-,29-,33+,34-,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1 Image of MNXM1368901
SMILES (mnx)[CH:1]1=[CH:5][C:19]([OH:45])=[CH:6][CH:2]=[C:17]1[CH:3]=[CH:8][C:31](=[O:52])[O:61][CH2:15][C@@H:29]1[C@@H:35]([OH:56])[C@H:37]([OH:58])[C@@H:41]([O:69][C@H:42]2[C@H:38]([OH:59])[C@@H:33]([OH:54])[C@H:24]([OH:49])[CH2:14][O:63]2)[C@H:44]([O:66][C:27]2=[CH:12][C:21]3=[C:25]([CH:10]=[C:20]([OH:46])[CH:11]=[C:26]3[O:65][C@H:43]3[C@H:39]([OH:60])[C@@H:36]([OH:57])[C@H:34]([OH:55])[C@@H:28]([CH2:16][O:62][C:32]([CH2:13][C:30](=[O:50])[O-:51])=[O:53])[O:67]3)[O+:64]=[C:40]2[C:18]2=[CH:9][C:23]([OH:48])=[C:22]([OH:47])[CH:7]=[CH:4]2)[O:68]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:192537
chebi:192537
JKGXHHXZZLNEGD-XINMMMEUSA-M 		anthocyanin A5
cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)

lipidmaps:LMPK12010196
lipidmapsM:LMPK12010196
JKGXHHXZZLNEGD-XINMMMEUSA-O 		Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside

metacyc.compound:CPD-16538
metacycM:CPD-16538
JKGXHHXZZLNEGD-XINMMMEUSA-M 		arabidopsis anthocyanin A5
cyanidin 3-O-[2"-O-(xylosyl)-6"-O-(4-coumaroyl) glucoside] 5-O-malonylglucoside
cyanidin 3-O-[2"-O-(xylosyl)-6"-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside