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anthocyanin A9

MNXM24738 is deprecated and here replaced by MNXM1368850
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368850 Image of MNXM1368850
referencechebi:192543
formulaC55H55O29
global charge-1
mol weight1180.016
InChIKeyMAKMINQMKSULBY-GWCBQTKKSA-M
InChIInChI=1S/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-55,60,66,68-72H,19-22H2,1-2H3,(H5-,56,57,58,59,61,62,63,64,67)/p-1/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(C5=CC(O)=C(O)C=C5)[O+]=C5C=C([O-])C=C(O[C@@H]6O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)C5=C4)O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)=CC(OC)=C1O
MNX internals
InChI (mnx)InChI=1/C55H56O29/c1-73-34-13-24(14-35(74-2)44(34)67)6-12-41(64)83-51-43(66)31(60)20-77-54(51)84-52-48(71)46(69)38(21-75-40(63)11-5-23-3-8-26(56)9-4-23)82-55(52)80-36-18-28-32(78-50(36)25-7-10-29(58)30(59)15-25)16-27(57)17-33(28)79-53-49(72)47(70)45(68)37(81-53)22-76-42(65)19-39(61)62/h3-18,31,37-38,43,45-49,51-55,60,66,68-72H,19-22H2,1-2H3,(H5-,56,57,58,59,61,62,63,64,67)/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1 Image of MNXM1368850
SMILES (mnx)[CH3:1][O:73][C:34]1=[C:44]([O-:67])[C:35]([O:74][CH3:2])=[CH:14][C:24]([CH:6]=[CH:12][C:41](=[O:64])[O:83][C@@H:51]2[C@@H:43]([OH:66])[C@H:31]([OH:60])[CH2:20][O:77][C@H:54]2[O:84][C@@H:52]2[C@@H:48]([OH:71])[C@H:46]([OH:69])[C@@H:38]([CH2:21][O:75][C:40]([CH:11]=[CH:5][C:23]3=[CH:4][CH:9]=[C:26]([OH:56])[CH:8]=[CH:3]3)=[O:63])[O:82][C@H:55]2[O:80][C:36]2=[CH:18][C:28]3=[C:32]([CH:16]=[C:27]([OH:57])[CH:17]=[C:33]3[O:79][C@H:53]3[C@H:49]([OH:72])[C@@H:47]([OH:70])[C@H:45]([OH:68])[C@@H:37]([CH2:22][O:76][C:42]([CH2:19][C:39](=[O:61])[OH:62])=[O:65])[O:81]3)[O+:78]=[C:50]2[C:25]2=[CH:15][C:30]([OH:59])=[C:29]([OH:58])[CH:10]=[CH:7]2)=[CH:13]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:192543
chebi:192543
MAKMINQMKSULBY-GWCBQTKKSA-M 		anthocyanin A9
cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)

lipidmaps:LMPK12010171
lipidmapsM:LMPK12010171
MAKMINQMKSULBY-GWCBQTKKSA-O 		Cyanidin 3-(6''-p-coumaryl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)

metacyc.compound:CPD-16539
metacycM:CPD-16539
MAKMINQMKSULBY-GWCBQTKKSA-M 		arabidopsis anthocyanin A9
cyanidin 3-O-[2"-O-(2"'-O-(sinapoyl) xylosyl) 6"-O-(p-coumaroyl) glucoside] 5-O-[6""-O-(malonyl) glucoside