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ChEBI
> Main
CHEBI:31968 - pelargonidin 3-
O
-rutinoside
Main
ChEBI Ontology
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ChEBI Name
pelargonidin 3-
O
-rutinoside
ChEBI ID
CHEBI:31968
ChEBI ASCII Name
pelargonidin 3-O-rutinoside
Definition
An anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-α-
L
-mannosyl-(1→6)-β-
D
-glucosyl] residue attached at the 3-hydroxy position.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C27H31O14
Net Charge
+1
Average Mass
579.52660
Monoisotopic Mass
579.17083
InChI
InChI=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)
/p+1/t10-
,18+,19-
,20+,21+,22-
,23+,24+,26+,27+/m0/s1
InChIKey
IFYOHQQBIKDHFT-ASZXTAQUSA-O
SMILES
C[C@@H]
1O[C@@H]
(OC[C@H]
2O[C@@H]
(Oc3cc4c(O)
cc(O)
cc4[o+]
c3-
c3ccc(O)
cc3)
[C@H]
(O)
[C@@H]
(O)
[C@@H]
2O)
[C@H]
(O)
[C@H]
(O)
[C@H]
1O
ChEBI Ontology
Outgoing
pelargonidin 3-
O
-rutinoside (
CHEBI:31968
)
is a
anthocyanin cation (
CHEBI:35218
)
pelargonidin 3-
O
-rutinoside (
CHEBI:31968
)
is a
disaccharide derivative (
CHEBI:63353
)
pelargonidin 3-
O
-rutinoside (
CHEBI:31968
)
is a
rutinoside (
CHEBI:26587
)
pelargonidin 3-
O
-rutinoside (
CHEBI:31968
)
is conjugate acid of
pelargonidin 3-
O
-rutinoside betaine (
CHEBI:60048
)
Incoming
pelargonidin 3-
O
-rutinoside betaine (
CHEBI:60048
)
is conjugate base of
pelargonidin 3-
O
-rutinoside (
CHEBI:31968
)
IUPAC Name
5,7-
dihydroxy-
2-
(4-
hydroxyphenyl)chromenium-
3-
yl 6-
O
-
(6-
deoxy-
α-
L
-
mannopyranosyl)-
β-
D
-
glucopyranoside
Synonym
Source
Pelargonidin 3-O-rutinoside
KEGG COMPOUND
Manual Xrefs
Databases
C00006639
KNApSAcK
C12644
KEGG COMPOUND
View more database links
Last Modified
28 July 2014