6,3',4'-Trimethoxyflavanone
PubChem CID
2922801
Structure
Molecular Formula
Synonyms
- 6,3',4'-Trimethoxyflavanone
- 2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one
- Cambridge id 7006156
- MLS001163531
- 3',4',6-Trimethoxyflavanone
Molecular Weight
314.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-29
- Modify:2025-01-18
Description
6,3',4'-Trimethoxyflavanone is an ether and a member of flavonoids.
Chemical Structure Depiction
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
KYRMOZFTJMQBFZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC2=C(C=C1)OC(CC2=O)C3=CC(=C(C=C3)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H18O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 6,3',4'-Trimethoxyflavanone
- 2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one
- Cambridge id 7006156
- MLS001163531
- 3',4',6-Trimethoxyflavanone
- CHEMBL483549
- SCHEMBL7030019
- CHEBI:184820
- KYRMOZFTJMQBFZ-UHFFFAOYSA-N
- 2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
- HMS1585F21
- HMS2834O05
- LMPK12140105
- STK925775
- AKOS005169933
- SMR000497347
- SR-01000248826
- SR-01000248826-1
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-6-methoxy-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
314.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
314.11542367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
314.11542367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
412
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Polyketides [PK] -> Flavonoids [PK12] -> Flavanones [PK1214]
NIST Number
1224458
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
315.1227
Total Peaks
56
m/z Top Peak
191.1
m/z 2nd Highest
177.1
m/z 3rd Highest
283.2
Thumbnail
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
Agilent 6410 Triple Quadrupole LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS2
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
315.2 99
315.1 95
315.3 92
315 82
315.4 71
License
CC BY
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
Agilent 6410 Triple Quadrupole LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS2
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
315.2 99
315.1 96
315.3 92
315 82
315.4 71
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KYRMOZFTJMQBFZ-UHFFFAOYSA-N
- ChEBI6,3',4'-Trimethoxyflavanonehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:184820
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MassBank Europe3',4',6-Trimethoxyflavanonehttps://massbank.eu/MassBank/Result.jsp?inchikey=KYRMOZFTJMQBFZ-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Metabolomics Workbench6,3',4'-Trimethoxyflavanonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=27270
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law6,3',4'-Trimethoxyflavanonehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase6,3',4'-Trimethoxyflavanonehttps://spectrabase.com/spectrum/L6aXCbtVd3S6,3',4'-Trimethoxyflavanonehttps://spectrabase.com/spectrum/G6aultOEb5d
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389857985https://pubchem.ncbi.nlm.nih.gov/substance/389857985
CONTENTS