Search MNXref
 Feedback

pelargonidin 3-O-rutinoside

MNXM3686 is deprecated and here replaced by MNXM1368877
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368877 Image of MNXM1368877
referencechebi:60048
formulaC27H30O14
global charge0
mol weight578.523
InChIKeyIFYOHQQBIKDHFT-ASZXTAQUSA-N
InChIInChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C([O-])C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 Image of MNXM1368877
SMILES (mnx)[CH3:1][C@H:10]1[C@H:19]([OH:31])[C@@H:21]([OH:33])[C@@H:23]([OH:35])[C@H:26]([O:37][CH2:9][C@@H:18]2[C@@H:20]([OH:32])[C@H:22]([OH:34])[C@@H:24]([OH:36])[C@H:27]([O:40][C:17]3=[CH:8][C:14]4=[C:15]([O-:30])[CH:6]=[C:13]([OH:29])[CH:7]=[C:16]4[O+:39]=[C:25]3[C:11]3=[CH:3][CH:5]=[C:12]([OH:28])[CH:4]=[CH:2]3)[O:41]2)[O:38]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:60048
chebi:60048
IFYOHQQBIKDHFT-ASZXTAQUSA-N 		pelargonidin 3-O-rutinoside
3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate
3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate
pelargonidin 3-O-rutinoside betaine

kegg.compound:C12644
keggC:C12644
vmhM:plr3r
vmhmetabolite:plr3r
IFYOHQQBIKDHFT-ASZXTAQUSA-O 		Pelargonidin 3-O-rutinoside

lipidmaps:LMPK12010021
lipidmapsM:LMPK12010021
IFYOHQQBIKDHFT-ASZXTAQUSA-O 		Pelargonidin 3-rutinoside
2-(4-Hydroxyphenyl)-3-[(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium
hmdb:HMDB0303787
IFYOHQQBIKDHFT-ASZXTAQUSA-O 		Pelargonidin 3-rutinoside
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CHEBI:31968
chebi:31968
IFYOHQQBIKDHFT-ASZXTAQUSA-O 		pelargonidin 3-O-rutinoside
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Pelargonidin 3-O-rutinoside

metacyc.compound:CPD-7144
metacycM:CPD-7144
IFYOHQQBIKDHFT-ASZXTAQUSA-N 		pelargonidin-3-O-rutinoside
pelargonidin-3-O-rhamnoglucoside

keggC:M_C12644
vmhM:M_plr3r 		secondary/obsolete/fantasy identifier