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ternatin C5

MNXM2735 is deprecated and here replaced by MNXM1371481
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371481 Image of MNXM1371481
referencechebi:58912
formulaC36H40O25
global charge-2
mol weight872.691
InChIKeyWTWWJFYJOBVFTF-KTEHMMPASA-L
InChIInChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1
SMILESO=C([O-])CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C([O-])C=C([O-])C=C3[O+]=C2C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 Image of MNXM1371481
SMILES (mnx)[CH:1]1=[C:10]([C:33]2=[O+:55][C:14]3=[CH:4][C:11]([OH:39])=[CH:3][C:13]([OH:40])=[C:12]3[CH:5]=[C:17]2[O:58][C@H:36]2[C@H:32]([OH:53])[C@@H:29]([OH:50])[C@H:26]([OH:47])[C@@H:20]([CH2:9][O:54][C:22]([CH2:6][C:21](=[O:41])[OH:42])=[O:43])[O:61]2)[CH:2]=[C:16]([O:57][C@H:35]2[C@H:31]([OH:52])[C@@H:28]([OH:49])[C@H:25]([OH:46])[C@@H:19]([CH2:8][OH:38])[O:60]2)[C:23]([O-:44])=[C:15]1[O:56][C@H:34]1[C@H:30]([OH:51])[C@@H:27]([OH:48])[C@H:24]([OH:45])[C@@H:18]([CH2:7][OH:37])[O:59]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58912
chebi:58912
WTWWJFYJOBVFTF-KTEHMMPASA-L 		ternatin C5
2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dioxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside
ternatin C5 dianion
ternatin C5(2-)

lipidmaps:LMPK12010333
lipidmapsM:LMPK12010333
WTWWJFYJOBVFTF-KTEHMMPASA-O 		Ternatin C5
3-[[6-O-(3-Hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyl]oxy]-3',5'-bis[(beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxyflavylium

kegg.compound:C16303
keggC:C16303
WTWWJFYJOBVFTF-KTEHMMPASA-O 		Ternatin C5
Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3',5'-di-O-beta-D-glucoside

CHEBI:55335
chebi:55335
WTWWJFYJOBVFTF-KTEHMMPASA-O 		ternatin C5
2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside

keggC:M_C16303 		secondary/obsolete/fantasy identifier