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Showing metabocard for Benzo[b]thiophene-2-carboxylic acid (HMDB0249004)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:28:03 UTC
Update Date2021-09-26 22:59:36 UTC
HMDB IDHMDB0249004
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzo[b]thiophene-2-carboxylic acid
DescriptionBenzo[b]thiophene-2-carboxylic acid belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system. Based on a literature review a small amount of articles have been published on Benzo[b]thiophene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo[b]thiophene-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo[b]thiophene-2-carboxylic 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 HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)


  Mrv1652309112105282D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

HMDB0249004
     RDKit          3D
Benzo[b]thiophene-2-carboxylic acid
 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0888    1.2711   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.2585   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -0.9764   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.3359   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.6679   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.3122   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.1602   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.6776   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    0.6641    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.5246    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    1.0213   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.7422   -0.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -1.3113   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -1.7159   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -2.2521   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.3621   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.0232    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.5947    0.0677 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)


  Mrv1652309112105282D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249004

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

> <INCHI_KEY>
DYSJMQABFPKAQM-UHFFFAOYSA-N

> <FORMULA>
C9H6O2S

> <MOLECULAR_WEIGHT>
178.21

> <EXACT_MASS>
178.008850607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
17.532581982511815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzothiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.639292940333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035069384194921

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzothiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

HMDB0249004
     RDKit          3D
Benzo[b]thiophene-2-carboxylic acid
 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0888    1.2711   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    0.2585   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -0.9764   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.3359   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.6679   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.3122   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.1602   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.6776   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    0.6641    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.5246    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    1.0213   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.7422   -0.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -1.3113   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -1.7159   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -2.2521   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.3621   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.0232    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.5947    0.0677 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.090   4.177   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

COMPND    HMDB0249004
HETATM    1  O1  UNL     1       4.089   1.271  -0.151  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.363   0.259  -0.167  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.961  -0.976  -0.228  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.905   0.336  -0.123  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.980  -0.668  -0.133  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.319  -0.312  -0.084  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.437  -1.160  -0.083  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.700  -0.678  -0.031  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.991   0.664   0.025  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.915   1.525   0.026  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.605   1.021  -0.029  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.946   1.742  -0.046  1.00  0.00           S  
HETATM   13  H1  UNL     1       4.305  -1.311  -1.137  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.355  -1.716  -0.181  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.336  -2.252  -0.125  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.559  -1.362  -0.031  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.005   1.023   0.067  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.036   2.595   0.068  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   12
CONECT    5    6   14
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12
END
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SMILES for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

OC(=O)C1=CC2=CC=CC=C2S1
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INCHI for HMDB0249004 (Benzo[b]thiophene-2-carboxylic acid)

InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzo[b]thiophene-2-carboxylateGenerator
Benzo(b)thiophene-2-carboxylic acidMeSH
Thionaphthene-2-carboxylic acidMeSH
Thionapthene-2-carboxylic acidMeSH
Chemical FormulaC9H6O2S
Average Molecular Weight178.21
Monoisotopic Molecular Weight178.008850607
IUPAC Name1-benzothiophene-2-carboxylic acid
Traditional Name1-benzothiophene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChI KeyDYSJMQABFPKAQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiophenes
Sub Class1-benzothiophenes
Direct Parent1-benzothiophenes
Alternative Parents
Substituents
  • 1-benzothiophene
  • 2,3,5-trisubstituted thiophene
  • Thiophene carboxylic acid or derivatives
  • Thiophene carboxylic acid
  • Benzenoid
  • Heteroaromatic compound
  • Thiophene
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.76ALOGPS
logP2.64ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.44 m³·mol⁻¹ChemAxon
Polarizability17.53 ųChemAxon
Number of Rings2ChemAxon
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]+132.4930932474
DeepCCS[M-H]-129.43230932474
DeepCCS[M-2H]-166.09130932474
DeepCCS[M+Na]+141.53130932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-133.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzo[b]thiophene-2-carboxylic acidOC(=O)C1=CC2=CC=CC=C2S13159.6Standard polar33892256
Benzo[b]thiophene-2-carboxylic acidOC(=O)C1=CC2=CC=CC=C2S11621.6Standard non polar33892256
Benzo[b]thiophene-2-carboxylic acidOC(=O)C1=CC2=CC=CC=C2S11771.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[b]thiophene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-2900000000-73685cf314b0549b2ec62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[b]thiophene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[b]thiophene-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[b]thiophene-2-carboxylic 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 - Benzo[b]thiophene-2-carboxylic acid 10V, Positive-QTOFsplash10-004i-0900000000-ce2572ad0acb8ebfea902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[b]thiophene-2-carboxylic acid 20V, Positive-QTOFsplash10-01t9-0900000000-6078e4c45f83dec2374a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[b]thiophene-2-carboxylic acid 40V, Positive-QTOFsplash10-03di-1900000000-815a3b595d0c992137ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[b]thiophene-2-carboxylic acid 10V, Negative-QTOFsplash10-001i-0900000000-95e835c6cc01396846882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[b]thiophene-2-carboxylic acid 20V, Negative-QTOFsplash10-001i-0900000000-95e835c6cc01396846882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[b]thiophene-2-carboxylic acid 40V, Negative-QTOFsplash10-001i-0900000000-95e835c6cc01396846882021-10-12Wishart 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 ID86542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95864
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 ]