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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

2023-02-21 17:16:31 UTC

HMDB ID

HMDB0003066

Secondary Accession Numbers

HMDB03066

Metabolite Identification

Common Name

Chalcone

Description

Chalcone is an aromatic ketone that forms the central core for a variety of important biological compounds, which are known collectively as chalcones. They show antibacterial, antifungal, antitumor and anti-inflammatory properties. They are also intermediates in the biosynthesis of flavonoids, which are substances widespread in plants and with an array of biological activities. Chalcones are also intermediates in the Auwers synthesis of flavones.Chalcones can be prepared by an aldol condensation between a benzaldehyde and an acetophenone in the presence of sodium hydroxide as a catalyst. This reaction has been found to work in without any solvent at all - a solid-state reaction. The reaction between substituted benzaldehydes and acetophenones has been used to demonstrate green chemistry in undergraduate chemistry education. In a study investigating green chemistry synthesis, chalcones were also synthesized from the same starting materials in high temperature water (200 to 350 degree centigrade).

Structure

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

  Mrv1652305271900052D          

 16 17  0  0  0  0            999 V2000
   14.1635  -11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5926  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -13.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -12.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5926  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -14.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491  -14.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003066

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

> <INCHI_KEY>
DQFBYFPFKXHELB-VAWYXSNFSA-N

> <FORMULA>
C15H12O

> <MOLECULAR_WEIGHT>
208.2552

> <EXACT_MASS>
208.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7249476012255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1,3-diphenylprop-2-en-1-one

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.8903253089999996

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.908574825151867

> <JCHEM_PKA_STRONGEST_BASIC>
-7.303976722038771

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.87700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-chalcone

> <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      26.439 -20.559   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      29.106 -20.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.439 -25.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.772 -21.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.439 -23.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.772 -22.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.106 -19.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.440 -21.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.772 -25.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.105 -25.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.440 -18.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.773 -20.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.772 -27.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.105 -27.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.773 -19.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.439 -28.259   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    4    7    8                                                  
CONECT    3    5    9   10                                                  
CONECT    4    1    2    6                                                  
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    2   11                                                       
CONECT    8    2   12                                                       
CONECT    9    3   13                                                       
CONECT   10    3   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   15                                                       
CONECT   13    9   16                                                       
CONECT   14   10   16                                                       
CONECT   15   11   12                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0003066
HETATM    1  O1  UNL     1      -1.096   2.383  -0.386  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.172   1.154  -0.166  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.040   0.385  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.206   0.966  -0.211  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.473   0.263  -0.129  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.590  -1.085   0.106  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.815  -1.754   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.941  -0.978   0.009  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.846   0.377  -0.227  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.628   1.011  -0.299  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.468   0.543  -0.014  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.606  -0.797   0.228  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.872  -1.379   0.373  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.958  -0.550   0.262  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.827   0.789   0.020  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.590   1.329  -0.116  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.001  -0.665   0.118  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.207   2.026  -0.399  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.713  -1.685   0.242  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.863  -2.822   0.372  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.905  -1.486   0.067  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.728   0.989  -0.365  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.577   2.095  -0.490  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.781  -1.488   0.323  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.951  -2.436   0.562  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.954  -1.001   0.375  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.742   1.405  -0.058  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.512   2.413  -0.311  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   17
CONECT    4    5   18
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   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-1,3-Diphenyl-2-propen-1-one	ChEBI
(e)-1,3-Diphenyl-2-propen-1-one	ChEBI
(e)-Benzylideneacetophenone	ChEBI
(e)-Chalcone	ChEBI
1,3-Diphenyl-2-propen-1-one	ChEBI
Benzylideneacetophenone	ChEBI
Phenyl (e)--2-phenylethenyl ketone	ChEBI
Phenyl trans-styryl ketone	ChEBI
trans-Benzalacetophenone	ChEBI
trans-Benzylideneacetophenone	ChEBI
1, 3-Diphenyl-1-propen-3-one	HMDB
1,3-Diphenyl-2-propenone	HMDB
1,3-Diphenylpropenone	HMDB
1-Benzoyl-1-phenylethene	HMDB
1-Benzoyl-2-phenylethene	HMDB
1-Benzoyl-2-phenylethylene	HMDB
1-Phenyl-2-benzoylethylene	HMDB
2-Benzalacetophenone	HMDB
2-Benzylideneacetophenone	HMDB
3-Phenyl-acrylophenone	HMDB
3-Phenylacrylophenone	HMDB
a-Benzylideneacetophenone	HMDB
alpha-Benzylideneacetophenone	HMDB
b-Benzoylstyrene	HMDB
b-Phenylacrylophenone	HMDB
Benzalacetophenone	HMDB, MeSH
Benzylidenecetophenone	HMDB
beta-Benzoylstyrene	HMDB
beta-Phenylacrylophenone	HMDB
Chalcone (acd/name 4.0)	HMDB
Chalkone	HMDB, MeSH
Cinnamophenone	HMDB
Phenyl 2-phenylvinyl ketone	HMDB
Phenyl styryl ketone	HMDB
Styryl phenyl ketone	HMDB
1,3 Diphenyl 2 propen 1 one	MeSH, HMDB
Chalcone	MeSH

Chemical Formula

C₁₅H₁₂O

Average Molecular Weight

208.2552

Monoisotopic Molecular Weight

208.088815006

IUPAC Name

(2E)-1,3-diphenylprop-2-en-1-one

Traditional Name

trans-chalcone

CAS Registry Number

94-41-7

SMILES

O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

InChI Key

DQFBYFPFKXHELB-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
Aryl ketone
Styrene
Benzoyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

chalcone (CHEBI:48965 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0003066)
Cell membrane (HMDB: HMDB0003066)

Source

Exogenous

Exogenous (HMDB: HMDB0003066)

Endogenous

Plant

Plant (HMDB: HMDB0003066)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57.5 °C	Not Available
Boiling Point	346.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	92.93 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.018	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.89	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.91	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.88 m³·mol⁻¹	ChemAxon
Polarizability	23.72 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	150.156	30932474
DeepCCS	[M-H]-	147.76	30932474
DeepCCS	[M-2H]-	180.97	30932474
DeepCCS	[M+Na]+	156.069	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chalcone	O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1	2797.6	Standard polar	33892256
Chalcone	O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1	1915.1	Standard non polar	33892256
Chalcone	O=C(\C=C\C1=CC=CC=C1)C1=CC=CC=C1	1979.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 MEOX)	splash10-0kdi-8970000000-e9d06e2f2c7c54d30af4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (1 MEOX)	splash10-056r-8970000000-b92152ec5263740742f5	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-MS (Non-derivatized)	splash10-056r-7970000000-a1b8a54f7d67050943ee	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone EI-B (Non-derivatized)	splash10-0a4i-5890000000-645c9135637f00e29e82	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone EI-B (Non-derivatized)	splash10-0a4i-3590000000-6ea95e5868f03e7f35a2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-EI-TOF (Non-derivatized)	splash10-0kdi-8970000000-e9d06e2f2c7c54d30af4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-EI-TOF (Non-derivatized)	splash10-056r-8970000000-b92152ec5263740742f5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Chalcone GC-MS (Non-derivatized)	splash10-056r-7970000000-a1b8a54f7d67050943ee	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1920000000-2b429c8f539b9f5b1440	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalcone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-0190000000-47d4fc561712a9ed0701	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0udi-0900000000-08d7ed15330077a018ab	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-9200000000-355ff6a756011feca044	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone EI-B (JEOL JMS-D-3000) , Positive-QTOF	splash10-0a4i-5890000000-0318c8da1ae89104b79d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone EI-B (HITACHI M-80) , Positive-QTOF	splash10-0a4i-3590000000-89feb8e1d3fb37ac3c54	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0kai-1920000000-d52b48e8f3d60aa65927	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone LC-ESI-qTof , Positive-QTOF	splash10-0uka-3930000000-ffa76ca3cbb07e0bf832	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone LC-ESI-QTOF , positive-QTOF	splash10-0kai-1920000000-d52b48e8f3d60aa65927	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone , positive-QTOF	splash10-0udi-3900000000-5fb804540f4b41916f0f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 6V, Positive-QTOF	splash10-0udi-1900000000-671c9baa28b3d75213f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 10V, Positive-QTOF	splash10-0a59-0970000000-c3af16631498daa4e744	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 10V, Positive-QTOF	splash10-0a4i-0190000000-a403ba02ae79994b5e46	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 6V, Positive-QTOF	splash10-0a59-0970000000-8f46ddaaa1f5e7c63dbf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 6V, Positive-QTOF	splash10-0a4i-0190000000-3a33b42ab0e322dadfcd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 50V, Positive-QTOF	splash10-0udi-1900000000-085214f488f9862c99fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 10V, Positive-QTOF	splash10-0a59-0970000000-02a4860e78115302e927	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 50V, Positive-QTOF	splash10-0ufr-4910000000-93ddc77e35b5c8408eb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 50V, Positive-QTOF	splash10-0udi-2910000000-d6f4902ce9b3d6fd2fe8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalcone 30V, Positive-QTOF	splash10-0udi-1900000000-6e52bb319087e6f38b5b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 10V, Positive-QTOF	splash10-0a4i-0290000000-6a240c4dc86549c5b6b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 20V, Positive-QTOF	splash10-0a4i-0940000000-0158cdbb6c513255d642	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 40V, Positive-QTOF	splash10-0udi-4900000000-b035f10818fdd63572bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 10V, Negative-QTOF	splash10-0a4i-0190000000-f2dbf3782664618f2b30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 20V, Negative-QTOF	splash10-0a4i-0390000000-0f0f84985a536e6e3649	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalcone 40V, Negative-QTOF	splash10-0zi0-2910000000-7c5af61c772ec555bbf9	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chalcone

METLIN ID

3342

PubChem Compound

637760

PDB ID

Not Available

ChEBI ID

48965

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1414721

References

Synthesis Reference

Bi, Xian-shu; Zhou, Ning-huai. Research for the synthesis of chalcone by microwave irradiation using KF/Al2O3 catalyst. Guangxi Shifan Daxue Xuebao, Ziran Kexueban (2000), 18(1), 60-62.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Hawkins DR, Chasseaud LF, Weston KT: Aspects of the metabolism of the peripheral vasodilator mecinarone (14C-6809 MD) in rat, dog and man. Eur J Drug Metab Pharmacokinet. 1980;5(3):145-52. [PubMed:7202432 ]

Showing metabocard for Chalcone (HMDB0003066)

MOL for HMDB0003066 (Chalcone)

3D MOL for HMDB0003066 (Chalcone)

3D SDF for HMDB0003066 (Chalcone)

3D-SDF for HMDB0003066 (Chalcone)

PDB for HMDB0003066 (Chalcone)

3D PDB for HMDB0003066 (Chalcone)

SMILES for HMDB0003066 (Chalcone)

INCHI for HMDB0003066 (Chalcone)

Structure for HMDB0003066 (Chalcone)

3D Structure for HMDB0003066 (Chalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra