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Showing metabocard for Butyrophenone (HMDB0249483)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:59:43 UTC
Update Date2021-09-26 23:00:24 UTC
HMDB IDHMDB0249483
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyrophenone
DescriptionN-Butyophenone 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. N-Butyophenone has been detected, but not quantified in, pepper (spice). This could make N-butyophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Butyophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyrophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyrophenone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249483 (Butyrophenone)


  Mrv0541 10111206482D          

 11 11  0  0  0  0            999 V2000
   -0.9429    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
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3D MOL for HMDB0249483 (Butyrophenone)

HMDB0249483
     RDKit          3D
Butyrophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0621   -0.4405    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.3296   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.3268   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.5308   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.6019    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.1418   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.9243    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -0.5789    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.6017   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3863   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.0304   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.0930    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.5167    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.1795    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.3017   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -1.3543   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    1.3272   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.4828   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -1.8629    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.1973    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    0.9325   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    2.3218   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    1.6812   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0249483 (Butyrophenone)


  Mrv0541 10111206482D          

 11 11  0  0  0  0            999 V2000
   -0.9429    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249483

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <INCHI_KEY>
FFSAXUULYPJSKH-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.23724964147961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylbutan-1-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.6759978466666667

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.337073499371307

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4458317409324035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249483 (Butyrophenone)

HMDB0249483
     RDKit          3D
Butyrophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0621   -0.4405    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -0.3296   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.3268   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.5308   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.6019    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.1418   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.9243    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -0.5789    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.6017   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.3863   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.0304   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.0930    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.5167    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    0.1795    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.3017   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -1.3543   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    1.3272   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.4828   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -1.8629    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -1.1973    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    0.9325   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    2.3218   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    1.6812   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0249483 (Butyrophenone)

HEADER    PROTEIN                                 11-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.760   4.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.094   3.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.094   1.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.760   0.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.426   1.760   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.426   3.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.760   5.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.426   6.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.426   7.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.907   8.690   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.094   6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0249483 (Butyrophenone)

COMPND    HMDB0249483
HETATM    1  C1  UNL     1      -3.062  -0.440   1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.865  -0.330  -0.400  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.495   0.327  -0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.454  -0.531  -0.008  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.747  -1.602   0.576  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.940  -0.142  -0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.928  -0.924   0.493  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.264  -0.579   0.447  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.574   0.602  -0.197  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.591   1.386  -0.762  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.260   1.030  -0.710  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.163  -0.093   1.662  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.202  -1.517   1.400  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.924   0.179   1.415  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.665   0.302  -0.815  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.859  -1.354  -0.821  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.473   1.327  -0.156  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.320   0.483  -1.708  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.666  -1.863   1.003  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.038  -1.197   0.892  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.610   0.933  -0.269  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.839   2.322  -1.273  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.520   1.681  -1.170  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0249483 (Butyrophenone)

CCCC(=O)C1=CC=CC=C1
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INCHI for HMDB0249483 (Butyrophenone)

InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-phenylbutan-1-one
Traditional Namebutyrophenone
CAS Registry NumberNot Available
SMILES
CCCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyFFSAXUULYPJSKH-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.55ALOGPS
logP2.68ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.34ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.69 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.3430932474
DeepCCS[M-H]-129.5130932474
DeepCCS[M-2H]-166.96930932474
DeepCCS[M+Na]+142.43630932474
AllCCS[M+H]+133.032859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.132859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ButyrophenoneCCCC(=O)C1=CC=CC=C11781.5Standard polar33892256
ButyrophenoneCCCC(=O)C1=CC=CC=C11238.1Standard non polar33892256
ButyrophenoneCCCC(=O)C1=CC=CC=C11245.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyrophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-9b17d1b6e2a0588514ff2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyrophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 10V, Positive-QTOFsplash10-0002-0900000000-e5f6e631c420d49619402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 20V, Positive-QTOFsplash10-0a4i-2900000000-2291169cadb2831043102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 40V, Positive-QTOFsplash10-0pbc-9500000000-d9d5a8b83da6f810e8d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 10V, Negative-QTOFsplash10-0002-0900000000-1399bacf54c03b6bdfd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 20V, Negative-QTOFsplash10-0002-2900000000-a99f8a52295285c4cea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 40V, Negative-QTOFsplash10-004i-9700000000-30b2230b38c3f89a54ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 10V, Positive-QTOFsplash10-0002-1900000000-d3bc9737aa3039ffc50e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 20V, Positive-QTOFsplash10-052g-5900000000-8e4cb3a28beacdba63282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 40V, Positive-QTOFsplash10-004i-9300000000-6023338f27fe0171da7d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 10V, Negative-QTOFsplash10-0002-0900000000-4e13565fd1a29c45a3a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 20V, Negative-QTOFsplash10-014i-5900000000-e652e4889797ccc87bc62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyrophenone 40V, Negative-QTOFsplash10-004l-9000000000-25a677b7ea29a163f22d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006641
KNApSAcK IDNot Available
Chemspider ID9893
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10315
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]