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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:30 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0003075

Secondary Accession Numbers

HMDB03075

Metabolite Identification

Common Name

Flavone

Description

Quercetin is a flavonoid that forms the "backbone" for many other flavonoids, including the citrus flavonoids rutin, hesperidin, naringin and tangeritin. In studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content. Quercetin has demonstrated significant anti-inflammatory activity because of direct inhibition of several initial processes of inflammation. For example, it inhibits both the manufacture and release of histamine and other allergic/inflammatory mediators. In addition, it exerts potent antioxidant activity and vitamin C-sparing action. -- Wikipedia .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900122D          

 17 19  0  0  0  0            999 V2000
   28.6022  -19.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6022  -21.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8878  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3165  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6022  -20.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1735  -19.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3165  -20.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8878  -20.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0541  -19.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4590  -19.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1735  -18.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0541  -20.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8014  -19.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7447  -19.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4590  -17.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8014  -20.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7447  -18.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003075

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <INCHI_KEY>
VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <FORMULA>
C15H10O2

> <MOLECULAR_WEIGHT>
222.2387

> <EXACT_MASS>
222.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7909696045717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.9673850986666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.633052185880715

> <JCHEM_PKA_STRONGEST_BASIC>
-5.361353235038935

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.97120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      53.391 -35.828   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      53.391 -40.448   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      52.057 -36.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.724 -36.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.391 -38.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.724 -35.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      54.724 -38.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.057 -38.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      56.101 -35.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.390 -36.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.724 -34.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.101 -38.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      57.496 -36.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.057 -35.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.390 -33.518   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.496 -38.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.057 -34.288   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5                                                            
CONECT    3    1    6    8                                                  
CONECT    4    1    7    9                                                  
CONECT    5    2    7    8                                                  
CONECT    6    3   10   11                                                  
CONECT    7    4    5   12                                                  
CONECT    8    3    5                                                       
CONECT    9    4   13                                                       
CONECT   10    6   14                                                       
CONECT   11    6   15                                                       
CONECT   12    7   16                                                       
CONECT   13    9   16                                                       
CONECT   14   10   17                                                       
CONECT   15   11   17                                                       
CONECT   16   12   13                                                       
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0003075
HETATM    1  O1  UNL     1      -1.899  -2.962   0.403  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.453  -1.797   0.261  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.071  -1.595   0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.398  -0.318   0.011  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.834  -0.083  -0.089  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.310   1.226  -0.248  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.655   1.473  -0.345  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.562   0.442  -0.288  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.122  -0.837  -0.134  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.763  -1.078  -0.037  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.436   0.726  -0.051  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.729   0.588   0.032  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.582   1.699  -0.036  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.944   1.549   0.052  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.446   0.274   0.209  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.606  -0.836   0.277  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.248  -0.677   0.189  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.562  -2.474   0.222  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.580   2.004  -0.289  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.004   2.496  -0.468  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.635   0.623  -0.363  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.803  -1.674  -0.085  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.458  -2.130   0.086  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.148   2.690  -0.160  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.620   2.399   0.001  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.513   0.105   0.283  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.991  -1.834   0.399  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   24
CONECT   14   15   15   25
CONECT   15   16   26
CONECT   16   17   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenyl-4-benzopyron	ChEBI
2-Phenyl-4-chromone	ChEBI
2-Phenyl-4H-1-benzopyran-4-one	ChEBI
2-Phenyl-4H-benzopyran-4-one	ChEBI
2-PHENYL-4H-chromen-4-one	ChEBI
2-Phenyl-gamma-benzopyrone	ChEBI
2-Phenylbenzopyran-4-one	ChEBI
2-Phenylchromone	ChEBI
Flavon	ChEBI
2-Phenyl-g-benzopyrone	Generator
2-Phenyl-γ-benzopyrone	Generator
Flavone, 14C-labeled	MeSH

Chemical Formula

C₁₅H₁₀O₂

Average Molecular Weight

222.2387

Monoisotopic Molecular Weight

222.068079564

IUPAC Name

2-phenyl-4H-chromen-4-one

Traditional Name

flavone

CAS Registry Number

525-82-6

SMILES

O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

InChI Key

VHBFFQKBGNRLFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavones (CHEBI:42491 )
flavones (C15608 )
Flavones and Flavonols (LMPK12110097 )
a flavone (CPD-8485 )

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0003075)
Prostate (HMDB: HMDB0003075)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0003075)

Fibroblasts (HMDB: HMDB0003075)

Tissue substructure

Placenta (HMDB: HMDB0003075)

Organ

Cellular substructure

Membrane (HMDB: HMDB0003075)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003075)

Source

Exogenous

Food

Food (HMDB: HMDB0003075)

Herb and spice

Herb

Dill (FooDB: FOOD00013)
Rosemary (FooDB: FOOD00159)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)
Feijoa (FooDB: FOOD00544)

Endogenous

Plant

Plant (HMDB: HMDB0003075)

Not Available

EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0003075)
cyclooxygenase inhibitor (HMDB: HMDB0003075)
lipoxygenase inhibitor (HMDB: HMDB0003075)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

analgesic (HMDB: HMDB0003075)
fungicide (HMDB: HMDB0003075)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0003075)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0003075)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 °C	Not Available
Boiling Point	367.00 to 368.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	30.52 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.56	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	146.664	30932474
[M+H]+	Not Available	146.798	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000544

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0082 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.97	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.63	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.97 m³·mol⁻¹	ChemAxon
Polarizability	23.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.053	31661259
DarkChem	[M-H]-	152.836	31661259
DeepCCS	[M-2H]-	181.658	30932474
DeepCCS	[M+Na]+	156.87	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavone	O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1	3074.9	Standard polar	33892256
Flavone	O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1	2137.7	Standard non polar	33892256
Flavone	O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1	2218.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Flavone GC-MS (Non-derivatized)	splash10-00dl-8930000000-3944bcd59fd467475fe4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Flavone GC-MS (Non-derivatized)	splash10-00dl-8930000000-3944bcd59fd467475fe4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Flavone GC-EI-TOF (Non-derivatized)	splash10-00dl-6930000000-af643d33c8bd90e12e34	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkc-0920000000-128b7f1f2509ae8deed1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-8980000000-8dd4180be084c0205fee	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-00di-0190000000-c5dc113240ef2eddc9bc	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0udi-0900000000-cbc602f9fb305cfab2ad	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-0udi-0900000000-1767db1ce89913542708	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Linear Ion Trap , negative-QTOF	splash10-0002-9610000000-8f6ea890ee174ff2cab9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Linear Ion Trap , positive-QTOF	splash10-00fr-0910000000-f99e5ea29982d8657bf3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Linear Ion Trap , positive-QTOF	splash10-03di-0390000000-1a1ab6620996a9ddc429	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone Linear Ion Trap , positive-QTOF	splash10-00di-0090000000-e8ad16adbd7e6c8dcc23	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone , positive-QTOF	splash10-00di-0950000000-94425655598eb5a5cfb4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone , positive-QTOF	splash10-00di-0090000000-dd86946c50229a30d124	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone , positive-QTOF	splash10-00di-0490000000-5a3c393a8cf2ea0eac18	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone LC-ESI-QFT , positive-QTOF	splash10-00di-0090000000-fbeb1951905acd75fd95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 30V, Positive-QTOF	splash10-00fr-2930000000-10590084c5f1e791fcea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 10V, Positive-QTOF	splash10-00di-0090000000-a8f0e8dcf4a988dbb024	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 50V, Positive-QTOF	splash10-004i-7900000000-b112c2a8b645bcbb11be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 10V, Positive-QTOF	splash10-00di-0190000000-b16f1dc616de8cecfe5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 10V, Positive-QTOF	splash10-00di-0190000000-79ffc92ff35f1fa97063	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 30V, Positive-QTOF	splash10-00fr-2930000000-ca1a1360346ad3b18e88	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 10V, Positive-QTOF	splash10-00di-0090000000-eece4fb2fe6b2df673ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavone 30V, Positive-QTOF	splash10-00fr-2930000000-bf2d8022d73944b770e5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 10V, Positive-QTOF	splash10-00di-0090000000-38ca3854c6dc613ef0c9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 20V, Positive-QTOF	splash10-00di-0090000000-e4c89a64e226d0d9d4f5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 40V, Positive-QTOF	splash10-0uk9-9810000000-3db9238369438dc9ba10	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 10V, Negative-QTOF	splash10-00di-0090000000-fa65d36bc0c1d13e4df8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 20V, Negative-QTOF	splash10-00di-0090000000-85df3bc42e931d0eb225	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavone 40V, Negative-QTOF	splash10-0v6v-3920000000-0890f524572f69030963	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Fibroblasts
Placenta
Prostate
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB07776

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Flavones

METLIN ID

3359

PubChem Compound

10680

PDB ID

Not Available

ChEBI ID

42491

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1247051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Ching LM, Joseph WR, Crosier KE, Baguley BC: Induction of tumor necrosis factor-alpha messenger RNA in human and murine cells by the flavone acetic acid analogue 5,6-dimethylxanthenone-4-acetic acid (NSC 640488). Cancer Res. 1994 Feb 15;54(4):870-2. [PubMed:8313372 ]
Lin N, Sato T, Takayama Y, Mimaki Y, Sashida Y, Yano M, Ito A: Novel anti-inflammatory actions of nobiletin, a citrus polymethoxy flavonoid, on human synovial fibroblasts and mouse macrophages. Biochem Pharmacol. 2003 Jun 15;65(12):2065-71. [PubMed:12787887 ]
Cummings J, Kerr DJ, Kaye SB, Smyth JF: Optimisation of a reversed-phase high-performance liquid chromatographic method for the determination of flavone acetic acid and its major human metabolites in plasma and urine. J Chromatogr. 1988 Sep 23;431(1):77-85. [PubMed:3235538 ]
Choi MH, Kim KR, Hong JK, Park SJ, Chung BC: Determination of non-steroidal estrogens in breast milk, plasma, urine and hair by gas chromatography/mass spectrometry. Rapid Commun Mass Spectrom. 2002;16(24):2221-8. [PubMed:12478564 ]
Cai H, Steward WP, Gescher AJ: Determination of the putative cancer chemopreventive flavone tricin in plasma and tissues of mice by HPLC with UV--visible detection. Biomed Chromatogr. 2005 Sep;19(7):518-22. [PubMed:15828058 ]
Barrellier MT: [Lymphedema: is there a treatment?]. Rev Med Interne. 1992 Jan-Feb;13(1):49-57. [PubMed:1410875 ]
Sengupta B, Uematsu T, Jacobsson P, Swenson J: Exploring the antioxidant property of bioflavonoid quercetin in preventing DNA glycation: a calorimetric and spectroscopic study. Biochem Biophys Res Commun. 2006 Jan 6;339(1):355-61. Epub 2005 Nov 15. [PubMed:16300739 ]
Weiss RB, Greene RF, Knight RD, Collins JM, Pelosi JJ, Sulkes A, Curt GA: Phase I and clinical pharmacology study of intravenous flavone acetic acid (NSC 347512). Cancer Res. 1988 Oct 15;48(20):5878-82. [PubMed:3167843 ]
Alonso M, Tamasdan C, Miller DC, Newcomb EW: Flavopiridol induces apoptosis in glioma cell lines independent of retinoblastoma and p53 tumor suppressor pathway alterations by a caspase-independent pathway. Mol Cancer Ther. 2003 Feb;2(2):139-50. [PubMed:12589031 ]
Kim SJ: Effect of biflavones of Ginkgo biloba against UVB-induced cytotoxicity in vitro. J Dermatol. 2001 Apr;28(4):193-9. [PubMed:11449670 ]

Showing metabocard for Flavone (HMDB0003075)

MOL for HMDB0003075 (Flavone)

3D MOL for HMDB0003075 (Flavone)

3D SDF for HMDB0003075 (Flavone)

3D-SDF for HMDB0003075 (Flavone)

PDB for HMDB0003075 (Flavone)

3D PDB for HMDB0003075 (Flavone)

SMILES for HMDB0003075 (Flavone)

INCHI for HMDB0003075 (Flavone)

Structure for HMDB0003075 (Flavone)

3D Structure for HMDB0003075 (Flavone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra