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(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate

PropertiesImage
MNX_IDMNXM118931 Image of MNXM118931
referencehmdb:HMDB0302005
formulaC57H59O35
global charge1
mol weight1304.064
InChIKeyYNAGDGFNQJEKFF-HDRGTTCUSA-O
InChIInChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1
SMILESO=C(CC(=O)O[C@H]1[C@H](OC2=CC3=C(C(=O)C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)O3)C(O)=C2)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O)OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1 Image of MNXM118931
SMILES (mnx)[CH:1]1=[CH:4][C:19]([OH:60])=[CH:5][CH:2]=[C:17]1[C:48]1=[O+:84][C:28]2=[CH:11][C:21]([O:82][C@H:56]3[C@H:51]([O:89][C:34]([CH2:13][C:33](=[O:66])[O:81][CH2:16][C@H:32]4[C@@H:38]([OH:70])[C@H:41]([OH:73])[C@@H:45]([OH:77])[C@H:54]([O:85][C:29]5=[C:47]([C:18]6=[CH:7][C:25]([OH:64])=[C:23]([OH:62])[CH:6]=[CH:3]6)[O:83][C:27]6=[CH:9][C:20]([OH:61])=[CH:8][C:24](=[O:63])[C:22]6=[CH:12]5)[O:88]4)=[O:67])[C@@H:44]([OH:76])[C@H:43]([OH:75])[C@H:50]([C:53](=[O:79])[O-:80])[O:91]3)=[CH:10][C:26]([OH:65])=[C:35]2[C:39]([OH:71])=[C:49]1[O:90][C@H:57]1[C@H:52]([O:92][C@H:55]2[C@H:46]([OH:78])[C@@H:40]([OH:72])[C@H:36]([OH:68])[C@H:30]([CH2:14][OH:58])[O:86]2)[C@@H:42]([OH:74])[C@H:37]([OH:69])[C@H:31]([CH2:15][OH:59])[O:87]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0302005
YNAGDGFNQJEKFF-HDRGTTCUSA-O 		(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate
(Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronate) malonate
(Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronic acid) malonic acid
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronate) malonate
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonic acid
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda⁴-chromen-1-ylium
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda⁴-chromen-1-ylium
hmdb:HMDB0035205
YNAGDGFNQJEKFF-UHFFFAOYSA-O 		Allium schoenoprasum Anthocyanin-flavonol
7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1lambda⁴-chromen-1-ylium
7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1lambda⁴-chromen-1-ylium

hmdb:HMDB35205 		secondary/obsolete/fantasy identifier