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anthocyanin A3

PropertiesImage
MNX_IDMNXM1368807 Image of MNXM1368807
referencechebi:192536
formulaC41H44O22
global charge0
mol weight888.781
InChIKeyJSYDBTWJIIAZPU-NEVABJEQSA-N
InChIInChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC(O)=C(O)C=C3)[O+]=C3C=C([O-])C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1 Image of MNXM1368807
SMILES (mnx)[CH:1]1=[CH:5][C:18]([OH:43])=[CH:6][CH:2]=[C:16]1[CH:3]=[CH:8][C:29](=[O:48])[O:56][CH2:15][C@@H:28]1[C@@H:32]([OH:51])[C@H:34]([OH:53])[C@@H:38]([O:63][C@H:39]2[C@H:35]([OH:54])[C@@H:30]([OH:49])[C@H:23]([OH:47])[CH2:14][O:57]2)[C@H:41]([O:60][C:26]2=[CH:12][C:20]3=[C:24]([CH:10]=[C:19]([OH:44])[CH:11]=[C:25]3[O:59][C@H:40]3[C@H:36]([OH:55])[C@@H:33]([OH:52])[C@H:31]([OH:50])[C@@H:27]([CH2:13][OH:42])[O:61]3)[O+:58]=[C:37]2[C:17]2=[CH:9][C:22]([O-:46])=[C:21]([OH:45])[CH:7]=[CH:4]2)[O:62]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:192536
chebi:192536
JSYDBTWJIIAZPU-NEVABJEQSA-N 		anthocyanin A3
cyanidin 3-O-[6-O-(p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-beta-D-glucoside

lipidmaps:LMPK12010169
lipidmapsM:LMPK12010169
JSYDBTWJIIAZPU-NEVABJEQSA-O 		Cyanidin 3-(6''-(E)-p-coumarylsambubioside)-5-glucoside

lipidmaps:LMPK12010228
lipidmapsM:LMPK12010228
JSYDBTWJIIAZPU-NEVABJEQSA-O 		Cyanidin 3-(6''-(Z)-p-coumarylsambubioside)-5-glucoside

metacyc.compound:CPD-16537
metacycM:CPD-16537
JSYDBTWJIIAZPU-NEVABJEQSA-N 		arabidopsis anthocyanin A3
cyanidin 3-O-[2"-O-(xylosyl)-6"-O-(4-coumaroyl) glucoside] 5-O-glucoside
cyanidin 3-O-[2"-O-(xylosyl)-6"-O-(p-coumaroyl) glucoside] 5-O-glucoside
cyanidin 3-O-[6-O-(4-coumaroyl)]-beta-D-sambubioside 5-O-glucoside