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Showing metabocard for Hexanesulfonic acid (HMDB0253146)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:21:16 UTC
Update Date2021-09-26 23:06:10 UTC
HMDB IDHMDB0253146
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexanesulfonic acid
Descriptionhexane-1-sulfonic acid, also known as hexane-1-sulphonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). hexane-1-sulfonic acid is an extremely strong acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexanesulfonic 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 HMDB0253146 (Hexanesulfonic acid)


  Mrv1533004261519092D          

 10  9  0  0  0  0            999 V2000
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0253146 (Hexanesulfonic acid)

HMDB0253146
     RDKit          3D
Hexanesulfonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.7178    1.2204   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.1458    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.0594   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5862   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.3979   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.0815   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.3129    0.4086 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7708    1.3414    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.9705    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    0.8427   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.6258    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.9472    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.2249   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.0522    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.6164    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.2366   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -2.0407   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.3813   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.3318   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.3255    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.3870    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.0362   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.6535   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.1145   -1.0210 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0253146 (Hexanesulfonic acid)


  Mrv1533004261519092D          

 10  9  0  0  0  0            999 V2000
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253146

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)

> <INCHI_KEY>
FYAQQULBLMNGAH-UHFFFAOYSA-N

> <FORMULA>
C6H14O3S

> <MOLECULAR_WEIGHT>
166.24

> <EXACT_MASS>
166.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55112854750293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
1.4048519933333334

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6118073772474828

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
39.7309

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253146 (Hexanesulfonic acid)

HMDB0253146
     RDKit          3D
Hexanesulfonic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.7178    1.2204   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.1458    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.0594   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.5862   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.3979   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.0815   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.3129    0.4086 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7708    1.3414    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.9705    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    0.8427   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.6258    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.9472    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    1.2249   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.0522    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.6164    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.2366   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -2.0407   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.3813   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.3318   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.3255    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.3870    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.0362   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.6535   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    0.1145   -1.0210 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0253146 (Hexanesulfonic acid)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0253146 (Hexanesulfonic acid)

COMPND    HMDB0253146
HETATM    1  C1  UNL     1      -2.718   1.220  -0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.391  -0.146   0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.797  -1.059  -0.540  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.514  -0.586  -1.133  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.576  -0.398  -0.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.838   0.081  -0.791  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.149   0.313   0.409  1.00  0.00           S  
HETATM    8  O1  UNL     1       2.771   1.341   1.415  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.449  -0.971   1.097  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.531   0.843  -0.376  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.533   1.626   0.639  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.885   1.947   0.082  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.143   1.225  -1.046  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.786  -0.052   1.400  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.357  -0.616   0.810  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.540  -1.237  -1.344  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.618  -2.041  -0.056  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.156  -1.381  -1.830  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.596   0.332  -1.730  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.814  -1.325   0.442  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.257   0.387   0.607  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.676   1.036  -1.328  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.185  -0.654  -1.547  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.789   0.114  -1.021  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   24
END
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SMILES for HMDB0253146 (Hexanesulfonic acid)

CCCCCCS(O)(=O)=O
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INCHI for HMDB0253146 (Hexanesulfonic acid)

InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexane-1-sulfonateGenerator
Hexane-1-sulphonateGenerator
Hexane-1-sulphonic acidGenerator
Chemical FormulaC6H14O3S
Average Molecular Weight166.24
Monoisotopic Molecular Weight166.066365485
IUPAC Namehexane-1-sulfonic acid
Traditional Namehexanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCS(O)(=O)=O
InChI Identifier
InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChI KeyFYAQQULBLMNGAH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP-0.04ALOGPS
logP1.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-0.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.73 m³·mol⁻¹ChemAxon
Polarizability17.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.28930932474
DeepCCS[M-H]-137.31230932474
DeepCCS[M-2H]-174.18830932474
DeepCCS[M+Na]+149.09730932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexanesulfonic acidCCCCCCS(O)(=O)=O2246.3Standard polar33892256
Hexanesulfonic acidCCCCCCS(O)(=O)=O1172.4Standard non polar33892256
Hexanesulfonic acidCCCCCCS(O)(=O)=O1407.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexanesulfonic acid,1TMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C1474.2Semi standard non polar33892256
Hexanesulfonic acid,1TMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C1413.0Standard non polar33892256
Hexanesulfonic acid,1TMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C1880.0Standard polar33892256
Hexanesulfonic acid,1TBDMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1705.8Semi standard non polar33892256
Hexanesulfonic acid,1TBDMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1687.2Standard non polar33892256
Hexanesulfonic acid,1TBDMS,isomer #1CCCCCCS(=O)(=O)O[Si](C)(C)C(C)(C)C1994.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9100000000-14fe89a1dc3ea06412c42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanesulfonic acid 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 - Hexanesulfonic acid 10V, Positive-QTOFsplash10-0072-9700000000-c8e84dc9cfcc76aa12c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanesulfonic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-e19b503dcb171a8c4ead2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanesulfonic acid 40V, Positive-QTOFsplash10-0a6u-9000000000-8858debe4363628545bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanesulfonic acid 10V, Negative-QTOFsplash10-014i-0900000000-5fcc392ab8f8879987482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanesulfonic acid 20V, Negative-QTOFsplash10-014i-1900000000-2a0dadd44b607d17662e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanesulfonic acid 40V, Negative-QTOFsplash10-001i-9000000000-15dd4d6a9c8ceab6a5fd2021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49937
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 ]