3-Hydroxy-6,2',4'-trimethoxyflavone
PubChem CID
688731
Structure
Molecular Formula
Synonyms
- 3-HYDROXY-6,2',4'-TRIMETHOXYFLAVONE
- TimTec1_003926
- SCHEMBL4650620
- LJVMNMMAZVWXPY-UHFFFAOYSA-N
- HMS1545C10
Molecular Weight
328.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-07
- Modify:2024-12-07
Chemical Structure Depiction
2-(2,4-dimethoxyphenyl)-3-hydroxy-6-methoxychromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C18H16O6/c1-21-10-5-7-14-13(8-10)16(19)17(20)18(24-14)12-6-4-11(22-2)9-15(12)23-3/h4-9,20H,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LJVMNMMAZVWXPY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=C(C=C(C=C3)OC)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C18H16O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
328.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
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
328.09468823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
328.09468823 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
74.2Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
502
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
0
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 2011.04.04)
NIST Number
1194515
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M-H]-
Precursor m/z
327.0874
Total Peaks
20
m/z Top Peak
295
m/z 2nd Highest
267
m/z 3rd Highest
265
Thumbnail
NIST Number
1224111
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
329.102
Total Peaks
78
m/z Top Peak
273.2
m/z 2nd Highest
137.2
m/z 3rd Highest
163.1
Thumbnail
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LJVMNMMAZVWXPY-UHFFFAOYSA-N
- Metabolomics Workbench3-Hydroxy-6,2',4'-trimethoxyflavonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=74622
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Hydroxy-6,2',4'-trimethoxyflavonehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase3-Hydroxy-6,2',4'-trimethoxyflavonehttps://spectrabase.com/spectrum/9Zfzy5VSbsy3-Hydroxy-6,2',4'-trimethoxyflavonehttps://spectrabase.com/spectrum/1VXoRblGnAa
- PubChem
- PATENTSCOPE (WIPO)SID 389857988https://pubchem.ncbi.nlm.nih.gov/substance/389857988
CONTENTS