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Showing metabocard for 2,5-Dimethylhexane (HMDB0245503)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:05 UTC
Update Date2021-09-26 22:54:00 UTC
HMDB IDHMDB0245503
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Dimethylhexane
Description2,5-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review very few articles have been published on 2,5-Dimethylhexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dimethylhexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dimethylhexane 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 HMDB0245503 (2,5-Dimethylhexane)


  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   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
  2  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
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245503 (2,5-Dimethylhexane)

HMDB0245503
     RDKit          3D
2,5-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.6796   -1.2455   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -0.2547   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.1231   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.5597    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.3041    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.3055   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9600   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.2955    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -1.5796   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.8044    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -2.1427    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.3708   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    1.3787    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.0825   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    1.8858   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.6513    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.4838    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    1.3440    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.0128    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.7167   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.7882   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -0.7623   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.3432    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    1.0726   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    2.3439   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.0810    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

3D SDF for HMDB0245503 (2,5-Dimethylhexane)


  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   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
  2  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
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
UWNADWZGEHDQAB-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.92520560812314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylhexane

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethylhexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245503 (2,5-Dimethylhexane)

HMDB0245503
     RDKit          3D
2,5-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.6796   -1.2455   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155   -0.2547   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    1.1231   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -0.5597    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.3041    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.3055   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.9600   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.2955    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -1.5796   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -0.8044    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -2.1427    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.3708   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    1.3787    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.0825   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    1.8858   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.6513    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -0.4838    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    1.3440    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.0128    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.7167   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.7882   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -0.7623   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.3432    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    1.0726   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    2.3439   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.0810    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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PDB for HMDB0245503 (2,5-Dimethylhexane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977  -0.206   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245503 (2,5-Dimethylhexane)

COMPND    HMDB0245503
HETATM    1  C1  UNL     1      -2.680  -1.245  -0.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.516  -0.255  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.107   1.123  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.623  -0.560   0.732  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.576   0.304   0.845  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.533   0.305  -0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.191  -0.960  -0.637  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.643   1.295   0.048  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.961  -1.580  -1.391  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.568  -0.804   0.092  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.404  -2.143   0.227  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.949  -0.371  -1.388  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.400   1.379   0.637  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.060   1.082  -0.980  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.477   1.886  -0.883  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.389  -1.651   0.630  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.247  -0.484   1.648  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.228   1.344   1.021  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.107   0.013   1.789  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.026   0.717  -1.185  1.00  0.00           H  
HETATM   21  H13 UNL     1       1.548  -1.788  -0.946  1.00  0.00           H  
HETATM   22  H14 UNL     1       2.882  -0.762  -1.483  1.00  0.00           H  
HETATM   23  H15 UNL     1       2.832  -1.343   0.190  1.00  0.00           H  
HETATM   24  H16 UNL     1       3.550   1.073  -0.561  1.00  0.00           H  
HETATM   25  H17 UNL     1       2.313   2.344  -0.038  1.00  0.00           H  
HETATM   26  H18 UNL     1       2.951   1.081   1.106  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0245503 (2,5-Dimethylhexane)

CC(C)CCC(C)C
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INCHI for HMDB0245503 (2,5-Dimethylhexane)

InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2,5-dimethylhexane
Traditional Name2,5-dimethylhexane
CAS Registry NumberNot Available
SMILES
CC(C)CCC(C)C
InChI Identifier
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyUWNADWZGEHDQAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP4.37ALOGPS
logP3.71ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.51 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings0ChemAxon
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]+133.3830932474
DeepCCS[M-H]-130.98730932474
DeepCCS[M-2H]-167.10130932474
DeepCCS[M+Na]+142.27330932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.632859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DimethylhexaneCC(C)CCC(C)C743.9Standard polar33892256
2,5-DimethylhexaneCC(C)CCC(C)C730.7Standard non polar33892256
2,5-DimethylhexaneCC(C)CCC(C)C728.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethylhexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-499d057fd0a31c1ce4412021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethylhexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-031372f11b0039f1e4752014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 10V, Positive-QTOFsplash10-014i-1900000000-6acc23cba6c081acdadb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 20V, Positive-QTOFsplash10-066r-9800000000-0e346d855810cae8d4962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 40V, Positive-QTOFsplash10-0a4i-9000000000-c8dc720be08d9f9432752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-059563d7459ef2898f082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-059563d7459ef2898f082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 40V, Negative-QTOFsplash10-08fs-9400000000-099fb78040aa9643675b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 10V, Positive-QTOFsplash10-066r-9800000000-c9d1156717cd142c71982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 20V, Positive-QTOFsplash10-0a4i-9000000000-ce2b84a91b513835702b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 40V, Positive-QTOFsplash10-052f-9000000000-357523582d0c307929c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-68ad4ae2a967baf4f9612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylhexane 40V, Negative-QTOFsplash10-0002-9100000000-e1f720566a5743fe05262021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID11104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,5-Dimethylhexane
METLIN IDNot Available
PubChem Compound11592
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 ]