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Showing metabocard for Acenaphthylene (HMDB0247900)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:03:13 UTC
Update Date2021-09-26 22:57:50 UTC
HMDB IDHMDB0247900
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcenaphthylene
DescriptionAcenaphthylene belongs to the class of organic compounds known as acenaphthylenes. These are aromatic polycyclic compounds containing an acenaphthylene moiety. Acenaphthylene is a carbotricyclic compound, consisting of a naphthalene with positions C1 and C8 connected by an ethylene bridge. Based on a literature review a significant number of articles have been published on Acenaphthylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acenaphthylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acenaphthylene 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 HMDB0247900 (Acenaphthylene)


  Mrv0541 02241204302D          

 12 14  0  0  0  0            999 V2000
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247900 (Acenaphthylene)

HMDB0247900
     RDKit          3D
Acenaphthylene
 20 22  0  0  0  0  0  0  0  0999 V2000
    2.1729    1.1631    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -0.1322    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.9054    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.2240    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -2.5598    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.5814    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -0.2415   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.7947   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    2.0950   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.3624   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.3088   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.0356    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.9971   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.5774    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -2.9623    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -3.6113    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.8083    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.5722   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.9081   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    3.3670   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11  1  1  0
 12  3  1  0
 12  7  1  0
  1 13  1  0
  2 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
M  END
Download

3D SDF for HMDB0247900 (Acenaphthylene)


  Mrv0541 02241204302D          

 12 14  0  0  0  0            999 V2000
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247900

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC2=C3C1=CC=CC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

> <INCHI_KEY>
HXGDTGSAIMULJN-UHFFFAOYSA-N

> <FORMULA>
C12H8

> <MOLECULAR_WEIGHT>
152.1919

> <EXACT_MASS>
152.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09719296624823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acenaphthylene

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.3293177919999994

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.905000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenaphthylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247900 (Acenaphthylene)

HMDB0247900
     RDKit          3D
Acenaphthylene
 20 22  0  0  0  0  0  0  0  0999 V2000
    2.1729    1.1631    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -0.1322    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.9054    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.2240    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318   -2.5598    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.5814    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -0.2415   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.7947   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    2.0950   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.3624   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.3088   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.0356    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.9971   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.5774    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -2.9623    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -3.6113    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -1.8083    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.5722   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.9081   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    3.3670   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11  1  1  0
 12  3  1  0
 12  7  1  0
  1 13  1  0
  2 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
M  END
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PDB for HMDB0247900 (Acenaphthylene)

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       1.860   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.240  -2.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.430  -2.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    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    1   12                                                  
CONECT   12   11    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END
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3D PDB for HMDB0247900 (Acenaphthylene)

COMPND    HMDB0247900
HETATM    1  C1  UNL     1       2.173   1.163   0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.437  -0.132   0.076  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.188  -0.905   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.819  -2.224   0.119  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.532  -2.560   0.094  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.509  -1.581   0.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.144  -0.242  -0.023  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.047   0.795  -0.093  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.537   2.095  -0.135  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.179   2.362  -0.107  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.726   1.309  -0.035  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.201   0.036   0.004  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.882   1.997  -0.002  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.418  -0.577   0.124  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.606  -2.962   0.174  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.826  -3.611   0.131  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.556  -1.808   0.004  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.093   0.572  -0.114  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.247   2.908  -0.190  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.220   3.367  -0.138  1.00  0.00           H  
CONECT    1    2    2   11   13
CONECT    2    3   14
CONECT    3    4    4   12
CONECT    4    5   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
END
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SMILES for HMDB0247900 (Acenaphthylene)

C1=CC2=C3C1=CC=CC3=CC=C2
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INCHI for HMDB0247900 (Acenaphthylene)

InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cyclopenta[de]naphthaleneChEBI
Acenaphthylene, radical ion (1-)HMDB
Chemical FormulaC12H8
Average Molecular Weight152.1919
Monoisotopic Molecular Weight152.062600256
IUPAC Nameacenaphthylene
Traditional Nameacenaphthylene
CAS Registry NumberNot Available
SMILES
C1=CC2=C3C1=CC=CC3=CC=C2
InChI Identifier
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
InChI KeyHXGDTGSAIMULJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acenaphthylenes. These are aromatic polycyclic compounds containing an acenaphthylene moiety. Acenaphthylene is a carbotricyclic compound, consisting of a naphthalene with positions C1 and C8 connected by an ethylene bridge.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAcenaphthylenes
Sub ClassNot Available
Direct ParentAcenaphthylenes
Alternative Parents
Substituents
  • Acenaphthylene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP3.9ALOGPS
logP3.33ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.9 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings3ChemAxon
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]+137.38930932474
DeepCCS[M-H]-134.66730932474
DeepCCS[M-2H]-170.59530932474
DeepCCS[M+Na]+145.8130932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-131.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcenaphthyleneC1=CC2=C3C1=CC=CC3=CC=C22194.5Standard polar33892256
AcenaphthyleneC1=CC2=C3C1=CC=CC3=CC=C21436.3Standard non polar33892256
AcenaphthyleneC1=CC2=C3C1=CC=CC3=CC=C21430.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acenaphthylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0900000000-a7d4af1f29212902e70f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acenaphthylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-2900000000-8fe3cda3c4bf54e8f7102014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 10V, Positive-QTOFsplash10-0udi-0900000000-f39082732ce28a84c7002016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 20V, Positive-QTOFsplash10-0udi-0900000000-f39082732ce28a84c7002016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 40V, Positive-QTOFsplash10-0udi-0900000000-f39082732ce28a84c7002016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 10V, Negative-QTOFsplash10-0udi-0900000000-bbbc6ccfca4c6af336192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 20V, Negative-QTOFsplash10-0udi-0900000000-bbbc6ccfca4c6af336192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 40V, Negative-QTOFsplash10-0udi-0900000000-bbbc6ccfca4c6af336192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 10V, Positive-QTOFsplash10-0udi-0900000000-fa23e3482c2e552a16792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 20V, Positive-QTOFsplash10-0udi-0900000000-fa23e3482c2e552a16792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 40V, Positive-QTOFsplash10-0udi-0900000000-81bf32b94f3f52af02c92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 10V, Negative-QTOFsplash10-0udi-0900000000-a0f09305b79f9aa2e36b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 20V, Negative-QTOFsplash10-0udi-0900000000-a0f09305b79f9aa2e36b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acenaphthylene 40V, Negative-QTOFsplash10-0udi-0900000000-a0f09305b79f9aa2e36b2021-10-12Wishart 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 ID8807
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcenaphthylene
METLIN IDNot Available
PubChem Compound9161
PDB IDNot Available
ChEBI ID33081
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1132511
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 ]