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Showing metabocard for Styrylacetic acid (HMDB0246571)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:35:15 UTC
Update Date2021-09-26 22:55:44 UTC
HMDB IDHMDB0246571
Secondary Accession NumbersNone
Metabolite Identification
Common NameStyrylacetic acid
Description4-phenylbut-3-enoic acid, also known as styrylacetic acid, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on 4-phenylbut-3-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Styrylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Styrylacetic acid 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 HMDB0246571 (Styrylacetic acid)


  Mrv1533004171513282D          

 12 12  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    1.2375    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
    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    0.0000    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246571 (Styrylacetic acid)

HMDB0246571
     RDKit          3D
Styrylacetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0455    1.5067    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.4266    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7555    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.3533   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.5349   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.3776   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.2125   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.9188    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.9916    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.0328    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.1894   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.2434   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -1.3519    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -0.5690   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.2075   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.4640    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -1.2946   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.7530    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    1.9123    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.0649    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -1.9705   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -2.1364   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0246571 (Styrylacetic acid)


  Mrv1533004171513282D          

 12 12  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.7145    1.2375    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
    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    0.0000    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246571

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)

> <INCHI_KEY>
PSCXFXNEYIHJST-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.3226675484343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbut-3-enoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.220909778666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.641590577944574

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.684200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butenoic acid, 4-phenyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246571 (Styrylacetic acid)

HMDB0246571
     RDKit          3D
Styrylacetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0455    1.5067    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.4266    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7555    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.3533   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.5349   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.3776   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.2125   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.9188    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.9916    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -0.0328    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.1894   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.2434   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -1.3519    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -0.5690   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.2075   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.4640    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -1.2946   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.7530    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    1.9123    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.0649    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -1.9705   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -2.1364   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0246571 (Styrylacetic acid)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246571 (Styrylacetic acid)

COMPND    HMDB0246571
HETATM    1  O1  UNL     1       4.046   1.507   0.732  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.690   0.427   0.210  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.219  -0.756   0.729  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.736   0.353  -0.929  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.325   0.535  -0.457  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.409  -0.378  -0.630  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.960  -0.213  -0.177  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.405   0.919   0.471  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.714   0.992   0.864  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.607  -0.033   0.632  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.202  -1.189  -0.017  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.892  -1.243  -0.401  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.587  -1.352   1.285  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.867  -0.569  -1.513  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.951   1.207  -1.616  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.114   1.464   0.033  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.675  -1.295  -1.129  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.713   1.753   0.670  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.018   1.912   1.375  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.644   0.065   0.962  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.914  -1.971  -0.185  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.548  -2.136  -0.911  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0246571 (Styrylacetic acid)

OC(=O)CC=CC1=CC=CC=C1
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INCHI for HMDB0246571 (Styrylacetic acid)

InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Phenylbut-3-enoateGenerator
4-Phenyl-3-butenoic acidMeSH
4-Phenyl-3-butenoic acid, (e)-isomerMeSH
Styrylacetic acidMeSH
Chemical FormulaC10H10O2
Average Molecular Weight162.188
Monoisotopic Molecular Weight162.068079562
IUPAC Name4-phenylbut-3-enoic acid
Traditional Name3-butenoic acid, 4-phenyl-
CAS Registry NumberNot Available
SMILES
OC(=O)CC=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)
InChI KeyPSCXFXNEYIHJST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP2.54ALOGPS
logP2.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.68 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.82630932474
DeepCCS[M-H]-131.65730932474
DeepCCS[M-2H]-168.59530932474
DeepCCS[M+Na]+144.13330932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Styrylacetic acidOC(=O)CC=CC1=CC=CC=C12848.7Standard polar33892256
Styrylacetic acidOC(=O)CC=CC1=CC=CC=C11509.9Standard non polar33892256
Styrylacetic acidOC(=O)CC=CC1=CC=CC=C11535.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Styrylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-68a243cd761182b5f0692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Styrylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Styrylacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Styrylacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 10V, Positive-QTOFsplash10-0j4j-0900000000-5663a8acdbf608bdc4872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 20V, Positive-QTOFsplash10-0gbc-5900000000-f40eb512be1361e5708a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 40V, Positive-QTOFsplash10-016u-9300000000-de5aca463ea8415a35c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 10V, Negative-QTOFsplash10-03di-0900000000-1a31210078575ecce19f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 20V, Negative-QTOFsplash10-0aou-9300000000-6da7ee6c231b34b5baaf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Styrylacetic acid 40V, Negative-QTOFsplash10-0006-9000000000-936d44157430902ea3cc2021-10-12Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID83882
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92923
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 ]