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Cyanidin 3-O-sophoroside

MNXM8471 is deprecated and here replaced by MNXM1368921
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368921 Image of MNXM1368921
referencechebi:80438
formulaC27H31O16
global charge1
mol weight611.529
InChIKeySXYMMDGPXYVCER-WGNLCONDSA-O
InChIInChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 Image of MNXM1368921
SMILES (mnx)[CH:1]1=[CH:2][C:12]([OH:31])=[C:14]([O-:33])[CH:3]=[C:9]1[C:24]1=[O+:39][C:15]2=[CH:5][C:10]([OH:30])=[CH:4][C:13]([OH:32])=[C:11]2[CH:6]=[C:16]1[O:40][C@H:27]1[C@H:25]([O:43][C@H:26]2[C@H:23]([OH:38])[C@@H:21]([OH:36])[C@H:19]([OH:34])[C@@H:17]([CH2:7][OH:28])[O:41]2)[C@@H:22]([OH:37])[C@H:20]([OH:35])[C@@H:18]([CH2:8][OH:29])[O:42]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80438
chebi:80438
kegg.compound:C16306
keggC:C16306
SXYMMDGPXYVCER-WGNLCONDSA-O 		Cyanidin 3-O-sophoroside

lipidmaps:LMPK12010115
lipidmapsM:LMPK12010115
SXYMMDGPXYVCER-WGNLCONDSA-O 		Cyanidin 3-sophoroside
2-(3,4-Dihydroxyphenyl)-3-[[2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-1-benzopyrylium

metacyc.compound:CPD-7842
metacycM:CPD-7842
SXYMMDGPXYVCER-WGNLCONDSA-N 		cyanidin 3-O-sophoroside

keggC:M_C16306 		secondary/obsolete/fantasy identifier