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Showing metabocard for 4-Methoxy-1-naphthaldehyde (HMDB0246489)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:27 UTC
Update Date2021-09-26 22:55:37 UTC
HMDB IDHMDB0246489
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methoxy-1-naphthaldehyde
Description4-Methoxy-1-naphthaldehyde 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 a small amount of articles have been published on 4-Methoxy-1-naphthaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methoxy-1-naphthaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methoxy-1-naphthaldehyde 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 HMDB0246489 (4-Methoxy-1-naphthaldehyde)

  Mrv1652309112101302D          

 14 15  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    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
    2.8579   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
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3D MOL for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

HMDB0246489
     RDKit          3D
4-Methoxy-1-naphthaldehyde
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7016   -0.1203    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.5010    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.1106    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -1.4756    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -2.1005    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.3580    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -2.0722   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -1.5598   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.0074   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.7799   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.1441   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    2.7359   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    1.9609   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.5818   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.9262    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.5033   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.6450    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -2.1328    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -3.1747    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -3.1787    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.3802   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.7586   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    3.8052   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.4127   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

  Mrv1652309112101302D          

 14 15  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.1434   -0.4125    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
    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
    2.8579   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246489

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3

> <INCHI_KEY>
MVXMNHYVCLMLDD-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.21

> <EXACT_MASS>
186.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.611341817554063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxynaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5175536516666663

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858470632738348

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.55540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxynaphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

HMDB0246489
     RDKit          3D
4-Methoxy-1-naphthaldehyde
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7016   -0.1203    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    0.5010    0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.1106    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -1.4756    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -2.1005    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.3580    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -2.0722   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -1.5598   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    0.0074   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    0.7799   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    2.1441   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    2.7359   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    1.9609   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.5818   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -0.9262    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.5033   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.6450    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -2.1328    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -3.1747    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -3.1787    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.3802   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.7586   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    3.8052   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.4127   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    3                                                  
CONECT   13    6   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

COMPND    HMDB0246489
HETATM    1  C1  UNL     1       3.702  -0.120   0.298  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.472   0.501   0.146  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.245  -0.111   0.103  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.135  -1.476   0.215  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.091  -2.101   0.174  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.274  -1.358   0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.525  -2.072  -0.022  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.643  -1.560  -0.157  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.195   0.007  -0.101  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.323   0.780  -0.259  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.211   2.144  -0.371  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.981   2.736  -0.326  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.145   1.961  -0.168  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.069   0.582  -0.052  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.676  -0.926   1.080  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.148  -0.503  -0.647  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.417   0.645   0.722  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.001  -2.133   0.342  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.168  -3.175   0.263  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.501  -3.179   0.079  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.309   0.380  -0.301  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.096   2.759  -0.495  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.840   3.805  -0.410  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.146   2.413  -0.129  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7    9
CONECT    7    8    8   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
END
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SMILES for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

COC1=CC=C(C=O)C2=CC=CC=C12
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INCHI for HMDB0246489 (4-Methoxy-1-naphthaldehyde)

InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxy-1-naphthalaldehydeHMDB
4-Methoxy-1-naphthalenecarboxaldehydeHMDB
Chemical FormulaC12H10O2
Average Molecular Weight186.21
Monoisotopic Molecular Weight186.068079562
IUPAC Name4-methoxynaphthalene-1-carbaldehyde
Traditional Name4-methoxynaphthalene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
InChI KeyMVXMNHYVCLMLDD-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
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • 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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID76852
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85217
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 ]