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Showing metabocard for 2,3-Naphthalenedicarboxaldehyde (HMDB0247313)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:19:11 UTC
Update Date2021-09-26 22:56:56 UTC
HMDB IDHMDB0247313
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Naphthalenedicarboxaldehyde
Description7149-49-7, also known as 2,3-NDA, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 7149-49-7. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-naphthalenedicarboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Naphthalenedicarboxaldehyde 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 HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)


  Mrv1652306031609382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

HMDB0247313
     RDKit          3D
2,3-Naphthalenedicarboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.8923    1.1908   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.6376   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    0.7691   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.3917    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.6646    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.2662    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.5313    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.8344    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.4539    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.7008   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.3280   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.5915   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.2957   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -2.5806   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    2.7228    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    2.4593    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3468    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.9924    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -1.4139    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.5388   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -2.4035   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.8313   -0.4215 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
 12 13  1  0
 13 14  2  0
 12  3  1  0
 10  5  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)


  Mrv1652306031609382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247313

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC2=CC=CC=C2C=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H

> <INCHI_KEY>
ZIPLKLQPLOWLTM-UHFFFAOYSA-N

> <FORMULA>
C12H8O2

> <MOLECULAR_WEIGHT>
184.194

> <EXACT_MASS>
184.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00344627961524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2,3-dicarbaldehyde

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.387727262

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8993664617976505

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
55.67620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-2,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

HMDB0247313
     RDKit          3D
2,3-Naphthalenedicarboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.8923    1.1908   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.6376   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813    0.7691   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.3917    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.6646    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.2662    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.5313    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.8344    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.4539    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.7008   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.3280   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.5915   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.2957   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -2.5806   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    2.7228    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    2.4593    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3468    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    0.9924    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -1.4139    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.5388   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -2.4035   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -0.8313   -0.4215 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
 12 13  1  0
 13 14  2  0
 12  3  1  0
 10  5  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    9   11                                                       
CONECT    6   10   12                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    3    5   10                                                  
CONECT   10    4    6    9                                                  
CONECT   11    5    7   12                                                  
CONECT   12    6    8   11                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

COMPND    HMDB0247313
HETATM    1  O1  UNL     1      -3.892   1.191  -0.224  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.748   1.638  -0.080  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.581   0.769  -0.063  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.335   1.392   0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.803   0.665   0.135  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.062   1.266   0.304  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.224   0.531   0.334  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.092  -0.834   0.189  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.887  -1.454   0.023  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.718  -0.701  -0.006  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.487  -1.328  -0.172  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.679  -0.592  -0.205  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.941  -1.296  -0.384  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.904  -2.581  -0.506  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.593   2.723   0.039  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.267   2.459   0.217  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.100   2.347   0.413  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.197   0.992   0.464  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.009  -1.414   0.212  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.795  -2.539  -0.091  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.567  -2.404  -0.285  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.893  -0.831  -0.422  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13
CONECT   13   14   14   22
END
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SMILES for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

O=CC1=CC2=CC=CC=C2C=C1C=O
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INCHI for HMDB0247313 (2,3-Naphthalenedicarboxaldehyde)

InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-NDAMeSH
2,3-NaphthalenedicarbaldehydeMeSH
2,3-NaphthalenedicarboxaldehydeMeSH
Naphthalene-2,3-dialdehydeMeSH
Naphthalene-2,3-dicarboxaldehydeMeSH
Chemical FormulaC12H8O2
Average Molecular Weight184.194
Monoisotopic Molecular Weight184.052429498
IUPAC Namenaphthalene-2,3-dicarbaldehyde
Traditional Namenaphthalene-2,3-dicarbaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC2=CC=CC=C2C=C1C=O
InChI Identifier
InChI=1S/C12H8O2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-8H
InChI KeyZIPLKLQPLOWLTM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.23ALOGPS
logP2.39ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.68 m³·mol⁻¹ChemAxon
Polarizability19 ųChemAxon
Number of Rings2ChemAxon
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]+138.73430932474
DeepCCS[M-H]-136.34730932474
DeepCCS[M-2H]-171.73730932474
DeepCCS[M+Na]+146.96530932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.632859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-139.032859911
AllCCS[M+HCOO]-139.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-NaphthalenedicarboxaldehydeO=CC1=CC2=CC=CC=C2C=C1C=O3020.2Standard polar33892256
2,3-NaphthalenedicarboxaldehydeO=CC1=CC2=CC=CC=C2C=C1C=O1724.9Standard non polar33892256
2,3-NaphthalenedicarboxaldehydeO=CC1=CC2=CC=CC=C2C=C1C=O1858.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Naphthalenedicarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-00f5b4e39c6985ec91ee2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 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 - 2,3-Naphthalenedicarboxaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-10f6d9dee60d1f5a5ca62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 20V, Positive-QTOFsplash10-000i-0900000000-12672d60cc30ad341d3b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 40V, Positive-QTOFsplash10-066r-0900000000-1ab76ed761400c30717f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-a1b7e6aeffb371281a742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-2e5030e1fe121b5a99a12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 40V, Negative-QTOFsplash10-0a7i-0900000000-268de46145587e70ea312019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-71d471c1cfb9716282962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 20V, Positive-QTOFsplash10-0a6r-0900000000-a2bdfa163e4916db68d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 40V, Positive-QTOFsplash10-05o0-0900000000-9b6782e6d0dfcfa6b5882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 10V, Negative-QTOFsplash10-0a6r-0900000000-1994ad472cd5011898ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 20V, Negative-QTOFsplash10-004i-0900000000-e8aba3d0757ea056d0a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Naphthalenedicarboxaldehyde 40V, Negative-QTOFsplash10-0560-0900000000-22b9e687a747bf9cde9f2021-10-12Wishart 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 ID87023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96400
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 ]