Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:05 UTC

Update Date

2023-02-21 17:25:41 UTC

HMDB ID

HMDB0037177

Secondary Accession Numbers

HMDB37177

Metabolite Identification

Common Name

1-(2,4,5-Trihydroxyphenyl)-1-butanone

Description

1-(2,4,5-Trihydroxyphenyl)-1-butanone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 1-(2,4,5-Trihydroxyphenyl)-1-butanone.

Structure

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


  Mrv0541 05061309372D          

 14 14  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037177

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

> <INCHI_KEY>
SRUQARLMFOLRDN-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.717786505586357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,5-trihydroxyphenyl)butan-1-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.4153018816666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.276556785215794

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.983902700382564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8340689226758142

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.631400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trihydroxybutyrophenone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    6    9                                                       
CONECT    5    8   10                                                       
CONECT    6    4    7    8                                                  
CONECT    7    3    6   11                                                  
CONECT    8    5    6   12                                                  
CONECT    9    4   10   13                                                  
CONECT   10    5    9   14                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037177
HETATM    1  C1  UNL     1       3.093  -1.075   1.879  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.136  -0.845   0.385  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.742  -0.846  -0.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.894   0.215   0.358  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.378   0.958   1.272  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.456   0.382  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.194   1.407   0.486  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.489   1.643   0.099  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.258   2.658   0.684  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.032   0.856  -0.888  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.345   1.117  -1.259  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.300  -0.149  -1.481  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.998  -0.408  -1.112  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.250  -1.422  -1.708  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.018  -1.611   2.235  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.216  -1.690   2.179  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.071  -0.130   2.461  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.660   0.108   0.192  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.683  -1.715  -0.052  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.296  -1.849  -0.074  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.882  -0.624  -1.296  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.759   2.021   1.262  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.836   3.227   1.412  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.764   0.536  -1.997  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.733  -0.766  -2.258  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.657  -1.997  -2.433  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8   22
CONECT    8    9   10   10
CONECT    9   23
CONECT   10   11   12
CONECT   11   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2,4,5-Trihydroxyphenyl)butan-1-one	HMDB
2',4',5'-Trihydroxy-butyrophenone	HMDB
2',4',5'-Trihydroxybutyrophenone	HMDB, MeSH
2',4',5'-Trihydroxybutyrophenone, 8ci	HMDB
2,4,5-Trihydroxybutyrophenone	HMDB
5-Butanoyl-1,2,4-benzeneetriol	HMDB
THBP	HMDB
5,6,7,8-erythro-Tetrahydrobiopterin	MeSH, HMDB
5,6,7,8-Tetrahydrobiopterin	MeSH, HMDB
5,6,7,8-Tetrahydrobiopterin, (S-(r,s))-isomer	MeSH, HMDB
5,6,7,8-Tetrahydrodictyopterin	MeSH, HMDB
BPH4	MeSH, HMDB
D-threo-Tetrahydrobiopterin	MeSH, HMDB
tetrahydro-6-Biopterin	MeSH, HMDB
5,6,7,8-tetrahydro-L-Erythrobiopterin	MeSH, HMDB
Sapropterin dihydrochloride	MeSH, HMDB
Tetrahydrobiopterin	MeSH, HMDB
6R-BH4	MeSH, HMDB
6R-L-erythro-5,6,7,8-Tetrahydrobiopterin	MeSH, HMDB
Kuvan	MeSH, HMDB
Phenylalanine hydroxylase cofactor	MeSH, HMDB
Sapropterin	MeSH, HMDB
1-Butanone, 1-(2,4,5-trihydroxyphenyl)	MeSH
Trihydroxybutyrophenone	MeSH

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

1-(2,4,5-trihydroxyphenyl)butan-1-one

Traditional Name

2,4,5-trihydroxybutyrophenone

CAS Registry Number

1421-63-2

SMILES

CCCC(=O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

InChI Key

SRUQARLMFOLRDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Hydroxyquinol derivative
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037177)
Cytoplasm (HMDB: HMDB0037177)

Source

Exogenous

Food

Food (HMDB: HMDB0037177)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037177)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 153 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.34 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.42	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.24	31661259
DarkChem	[M-H]-	144.042	31661259
DeepCCS	[M+H]+	146.352	30932474
DeepCCS	[M-H]-	143.994	30932474
DeepCCS	[M-2H]-	178.684	30932474
DeepCCS	[M+Na]+	154.357	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.4	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4,5-Trihydroxyphenyl)-1-butanone	CCCC(=O)C1=CC(O)=C(O)C=C1O	2768.9	Standard polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone	CCCC(=O)C1=CC(O)=C(O)C=C1O	1784.6	Standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone	CCCC(=O)C1=CC(O)=C(O)C=C1O	1802.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O	1881.4	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TMS,isomer #2	CCCC(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O	1874.4	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TMS,isomer #3	CCCC(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C	1894.7	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	1906.3	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TMS,isomer #2	CCCC(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C	1940.9	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TMS,isomer #3	CCCC(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1932.0	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,3TMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1976.9	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TBDMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	2122.9	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TBDMS,isomer #2	CCCC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O	2130.6	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,1TBDMS,isomer #3	CCCC(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C(C)(C)C	2155.2	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TBDMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	2371.3	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TBDMS,isomer #2	CCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C	2407.6	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,2TBDMS,isomer #3	CCCC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2402.7	Semi standard non polar	33892256
1-(2,4,5-Trihydroxyphenyl)-1-butanone,3TBDMS,isomer #1	CCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2636.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-8dc7d73e49e9be21b153	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2109000000-7479f70afa05c39a610f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 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 - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 45V, Positive-QTOF	splash10-0fri-0900000000-c7b087f2cbb60327d5aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 60V, Positive-QTOF	splash10-000i-0900000000-d3a9cdd3b87f42a72701	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 30V, Positive-QTOF	splash10-014j-0900000000-3712f5fcf6cccd727e5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 15V, Positive-QTOF	splash10-00kb-0900000000-cb90a3b2be7c2a5396bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 75V, Positive-QTOF	splash10-0079-1900000000-09715dd13225a7172d84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 90V, Positive-QTOF	splash10-022i-4900000000-4b80d33750ac369621bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 30V, Negative-QTOF	splash10-0002-0900000000-b5aa834e05d078c9cada	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 90V, Negative-QTOF	splash10-00dj-5900000000-1cfc760009651afff9ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 75V, Negative-QTOF	splash10-00dj-3900000000-f179b6eaa18b1ca44c9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 15V, Negative-QTOF	splash10-0002-0900000000-804f8f89ebb2d3747265	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 45V, Negative-QTOF	splash10-002b-0900000000-931825d6b4bb79aeff10	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 60V, Negative-QTOF	splash10-0fi1-1900000000-a0d314b6a8fb923da03a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 10V, Positive-QTOF	splash10-0002-1900000000-975e30fd7ca1e71db7e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 20V, Positive-QTOF	splash10-0udi-3900000000-0bc6a46438557cf907c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 40V, Positive-QTOF	splash10-0uxu-9300000000-88d97f23c5c6c0e55348	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 10V, Negative-QTOF	splash10-0002-0900000000-6956a288de7cfe614b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 20V, Negative-QTOF	splash10-0002-2900000000-1bb4b133c01ba02c9e3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 40V, Negative-QTOF	splash10-00ou-9800000000-9b1e2e70adcaabaa1f3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 10V, Negative-QTOF	splash10-0002-0900000000-3fa6590d885bd1307480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 20V, Negative-QTOF	splash10-004i-0900000000-c8b4cfcfba391efb5bfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 40V, Negative-QTOF	splash10-0006-9400000000-a71f762fbe984dfc6ea2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 10V, Positive-QTOF	splash10-0002-0900000000-43e8b5890016d7697537	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 20V, Positive-QTOF	splash10-054k-2900000000-27be5c8c331789595ff6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trihydroxyphenyl)-1-butanone 40V, Positive-QTOF	splash10-0k9b-9400000000-9c0ca7824961f0521167	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016173

KNApSAcK ID

Not Available

Chemspider ID

14286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(2,4,5-Trihydroxyphenyl)-1-butanone (HMDB0037177)

MOL for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

3D MOL for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

3D SDF for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

3D-SDF for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

PDB for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

3D PDB for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

SMILES for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

INCHI for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

Structure for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

3D Structure for HMDB0037177 (1-(2,4,5-Trihydroxyphenyl)-1-butanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra