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> Main
CHEBI:5994 - isochamaejasmin
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ChEBI Ontology
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ChEBI Name
isochamaejasmin
ChEBI ID
CHEBI:5994
Definition
A biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C30H22O10
Net Charge
0
Average Mass
542.48970
Monoisotopic Mass
542.12130
InChI
InChI=1S/C30H22O10/c31-
15-
5-
1-
13(2-
6-
15)
29-
25(27(37)
23-
19(35)
9-
17(33)
11-
21(23)
39-
29)
26-
28(38)
24-
20(36)
10-
18(34)
12-
22(24)
40-
30(26)
14-
3-
7-
16(32)
8-
4-
14/h1-
12,25-
26,29-
36H/t25-
,26+,29+,30-
InChIKey
RNQBLQALVMHBKH-SQYWJIFTSA-N
SMILES
Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1
Metabolite of Species
Details
Stellera chamaejasme
(NCBI:txid142738)
Found in root
(BTO:0001188)
. See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
isochamaejasmin (
CHEBI:5994
)
has role
plant metabolite (
CHEBI:76924
)
isochamaejasmin (
CHEBI:5994
)
is a
biflavonoid (
CHEBI:50128
)
isochamaejasmin (
CHEBI:5994
)
is a
hydroxyflavone (
CHEBI:24698
)
IUPAC Name
(2
R
,2'
S
,3
S
,3'
R
)-
5,5',7,7'-
tetrahydroxy-
2,2'-
bis(4-
hydroxyphenyl)-
2,2',3,3'-
tetrahydro-
4
H
,4'
H
-
[3,3'-
bi-
1-
benzopyran]-
4,4'-
dione
Synonym
Source
3,3''-Binaringenin
KEGG COMPOUND
Manual Xrefs
Databases
C00000972
KNApSAcK
C09758
KEGG COMPOUND
LMPK12040001
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
5198900
Reaxys Registry Number
Reaxys
93859-63-3
CAS Registry Number
KEGG COMPOUND
Citations
Types
Sources
16141313
PubMed citation
Europe PMC
22312302
PubMed citation
Europe PMC
Last Modified
12 June 2015