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ChEBI
> Main
CHEBI:86940 - simulanol
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ChEBI Ontology
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ChEBI Name
simulanol
ChEBI ID
CHEBI:86940
Definition
A guaiacyl lignin that is found in
Arabidopsis thaliana
.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:91186
Supplier Information
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Formula
C21H24O7
Net Charge
0
Average Mass
388.412
Monoisotopic Mass
388.15220
InChI
InChI=1S/C21H24O7/c1-
25-
16-
9-
13(10-
17(26-
2)
19(16)
24)
20-
15(11-
23)
14-
7-
12(5-
4-
6-
22)
8-
18(27-
3)
21(14)
28-
20/h4-
5,7-
10,15,20,22-
24H,6,11H2,1-
3H3/b5-
4+
InChIKey
SGRRPSBKBJVKJE-SNAWJCMRSA-N
SMILES
C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC
Metabolite of Species
Details
Arabidopsis thaliana
(NCBI:txid3702)
Found in root
(BTO:0001188)
. See:
PubMed
Arabidopsis thaliana
(NCBI:txid3702)
Found in root
(BTO:0001188)
. See:
MetaboLights Study
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.
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (
Mus musculus
).
(via
guaiacyl lignin
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
simulanol (
CHEBI:86940
)
has functional parent
coniferol (
CHEBI:17745
)
simulanol (
CHEBI:86940
)
has functional parent
sinapyl alcohol (
CHEBI:28813
)
simulanol (
CHEBI:86940
)
has role
plant metabolite (
CHEBI:76924
)
simulanol (
CHEBI:86940
)
is a
1-benzofurans (
CHEBI:38830
)
simulanol (
CHEBI:86940
)
is a
dimethoxybenzene (
CHEBI:51681
)
simulanol (
CHEBI:86940
)
is a
guaiacyl lignin (
CHEBI:64475
)
simulanol (
CHEBI:86940
)
is a
phenols (
CHEBI:33853
)
simulanol (
CHEBI:86940
)
is a
primary alcohol (
CHEBI:15734
)
IUPAC Name
4-
{3-
(hydroxymethyl)-
5-
[(1
E
)-
3-
hydroxyprop-
1-
en-
1-
yl]-
7-
methoxy-
2,3-
dihydro-
1-
benzofuran-
2-
yl}-
2,6-
dimethoxyphenol
Synonyms
Sources
5'-methoxydehydrodiconiferyl alcohol
ChEBI
S(8-5)G
ChEBI
Last Modified
06 July 2016