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Delphinidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]

PropertiesImage
MNX_IDMNXM25348 Image of MNXM25348
referencelipidmapsM:LMPK12010323
formulaC57H63O31
global charge1
mol weight1244.1
InChIKeyIWJHPEHMLMMSNP-ZCTSPUCMSA-O
InChIInChI=1S/C57H62O31/c1-21-52(88-39(65)11-5-22-2-7-26(8-3-22)81-55-48(74)45(71)42(68)36(86-55)19-78-38(64)10-6-23-4-9-28(60)29(61)12-23)47(73)51(77)54(80-21)79-20-37-43(69)46(72)50(76)57(87-37)84-34-17-27-32(82-53(34)24-13-30(62)40(66)31(63)14-24)15-25(59)16-33(27)83-56-49(75)44(70)41(67)35(18-58)85-56/h2-17,21,35-37,41-52,54-58,67-77H,18-20H2,1H3,(H5-,59,60,61,62,63,64,66)/p+1/b11-5+/t21-,35+,36+,37+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,54+,55+,56+,57+/m0/s1
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1
MNX internals
InChI (mnx)InChI=1/C57H62O31/c1-21-52(88-39(65)11-5-22-2-7-26(8-3-22)81-55-48(74)45(71)42(68)36(86-55)19-78-38(64)10-6-23-4-9-28(60)29(61)12-23)47(73)51(77)54(80-21)79-20-37-43(69)46(72)50(76)57(87-37)84-34-17-27-32(82-53(34)24-13-30(62)40(66)31(63)14-24)15-25(59)16-33(27)83-56-49(75)44(70)41(67)35(18-58)85-56/h2-17,21,35-37,41-52,54-58,67-77H,18-20H2,1H3,(H5-,59,60,61,62,63,64,66)/b11-5+/t21-,35+,36+,37+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,54+,55+,56+,57+/m0/s1 Image of MNXM25348
SMILES (mnx)[CH3:1][C@H:21]1[C@H:52]([O:88][C:39](/[CH:11]=[CH:5]/[C:22]2=[CH:3][CH:8]=[C:26]([O:81][C@H:55]3[C@H:48]([OH:74])[C@@H:45]([OH:71])[C@H:42]([OH:68])[C@@H:36]([CH2:19][O:78][C:38]([CH:10]=[CH:6][C:23]4=[CH:12][C:29]([OH:61])=[C:28]([OH:60])[CH:9]=[CH:4]4)=[O:64])[O:86]3)[CH:7]=[CH:2]2)=[O:65])[C@@H:47]([OH:73])[C@@H:51]([OH:77])[C@H:54]([O:79][CH2:20][C@@H:37]2[C@@H:43]([OH:69])[C@H:46]([OH:72])[C@@H:50]([OH:76])[C@H:57]([O:84][C:34]3=[CH:17][C:27]4=[C:32]([CH:15]=[C:25]([OH:59])[CH:16]=[C:33]4[O:83][C@H:56]4[C@H:49]([OH:75])[C@@H:44]([OH:70])[C@H:41]([OH:67])[C@@H:35]([CH2:18][OH:58])[O:85]4)[O+:82]=[C:53]3[C:24]3=[CH:13][C:30]([OH:62])=[C:40]([O-:66])[C:31]([OH:63])=[CH:14]3)[O:87]2)[O:80]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

lipidmaps:LMPK12010323
lipidmapsM:LMPK12010323
IWJHPEHMLMMSNP-ZCTSPUCMSA-O 		Delphinidin 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]
3,5,7,3',4',5'-Hexahydroxyflavylium 3-O-[6-O-(4-O-(4-O-(6-O-(trans-caffeoyl)-beta-D-glucopyranosyl)-trans-p-coumaroyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]