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ChEBI
> Main
CHEBI:86592 - buddlenol A
Main
ChEBI Ontology
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ChEBI Name
buddlenol A
ChEBI ID
CHEBI:86592
Definition
A lignan isolated from the seeds of
Crataegus pinnatifida
.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:139313
Supplier Information
Download
Molfile
XML
SDF
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Molfile
Formula
C31H34O11
Net Charge
0
Average Mass
582.59510
Monoisotopic Mass
582.21011
InChI
InChI=1S/C31H34O11/c1-
37-
23-
12-
18(7-
8-
22(23)
35)
28(36)
27(16-
34)
41-
31-
25(39-
3)
13-
19(14-
26(31)
40-
4)
29-
21(15-
33)
20-
10-
17(6-
5-
9-
32)
11-
24(38-
2)
30(20)
42-
29/h5-
14,21,27-
29,33-
36H,15-
16H2,1-
4H3/b6-
5+
InChIKey
UYNCCRHOWNHDMT-AATRIKPKSA-N
SMILES
COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1
Metabolite of Species
Details
Crataegus pinnatifida
(NCBI:txid510735)
Found in seed
(BTO:0001226)
. 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
buddlenol A (
CHEBI:86592
)
has role
plant metabolite (
CHEBI:76924
)
buddlenol A (
CHEBI:86592
)
is a
aldehyde (
CHEBI:17478
)
buddlenol A (
CHEBI:86592
)
is a
benzofurans (
CHEBI:35259
)
buddlenol A (
CHEBI:86592
)
is a
dimethoxybenzene (
CHEBI:51681
)
buddlenol A (
CHEBI:86592
)
is a
lignan (
CHEBI:25036
)
buddlenol A (
CHEBI:86592
)
is a
primary alcohol (
CHEBI:15734
)
IUPAC Name
(2
E
)-
3-
[2-
(4-
{[1,3-
dihydroxy-
1-
(4-
hydroxy-
3-
methoxyphenyl)propan-
2-
yl]oxy}-
3,5-
dimethoxyphenyl)-
3-
(hydroxymethyl)-
7-
methoxy-
2,3-
dihydro-
1-
benzofuran-
5-
yl]prop-
2-
enal
Synonyms
Sources
G(8-O-4)S(8-5)G'
ChEBI
G(8—
O
—4)S(8—5)G'
ChEBI
Manual Xref
Database
C00038658
KNApSAcK
View more database links
Registry Numbers
Types
Sources
6554125
Reaxys Registry Number
Reaxys
97399-78-5
CAS Registry Number
KNApSAcK
Citations
Types
Sources
11270737
PubMed citation
Europe PMC
23845552
PubMed citation
Europe PMC
34581085
PubMed citation
Europe PMC
Last Modified
11 November 2021