Showing metabocard for 2-Naphthaldehyde (MMDBc0029978)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:11 UTC
Update Date2024-04-30 19:43:51 UTC
Metabolite IDMMDBc0029978
Metabolite Identification
Common Name2-Naphthaldehyde
Description2-naphthaldehyde is a member of the chemical class known as Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecfc0582f0>

Structure #1
  Mrv0541 02241206572D          

 12 13  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecfc0582f0>

HMDB0060349
     RDKit          3D
2-Naphthaldehyde
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3764   -0.2095    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.5278    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1026    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.1202   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.5342   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.7140   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.0954   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2347   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.9937    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.3407    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.5193    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9145    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.4836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.7467   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.5093   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.0502   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.4931   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.6524    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.2946    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.8778    0.9308 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  3  1  0
 11  6  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecfc0582f0>

Structure #1
  Mrv0541 02241206572D          

 12 13  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029978

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H

> <INCHI_KEY>
PJKVFARRVXDXAD-UHFFFAOYSA-N

> <FORMULA>
C11H8O

> <MOLECULAR_WEIGHT>
156.1806

> <EXACT_MASS>
156.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.826419865618895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalene-2-carbaldehyde

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.675224917333334

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.116831602854996

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.092200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecfc0582f0>

HMDB0060349
     RDKit          3D
2-Naphthaldehyde
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3764   -0.2095    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.5278    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1026    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.1202   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.5342   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.7140   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.0954   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2347   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.9937    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.3407    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.5193    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9145    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.4836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.7467   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.5093   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.0502   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.4931   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.6524    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.2946    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.8778    0.9308 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  3  1  0
 11  6  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for #<Metabolite:0x00007fecfc0582f0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    9   12                                                       
CONECT    9    5    7    8                                                  
CONECT   10    3    6   11                                                  
CONECT   11    4    7   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for #<Metabolite:0x00007fecfc0582f0>

COMPND    HMDB0060349
HETATM    1  O1  UNL     1       4.376  -0.210   0.158  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.411   0.528   0.440  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.054   0.103   0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.756  -1.120  -0.413  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.468  -1.534  -0.678  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.592  -0.714  -0.362  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.898  -1.095  -0.613  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.944  -0.235  -0.279  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.706   0.994   0.299  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.395   1.341   0.535  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.322   0.519   0.220  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.980   0.915   0.477  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.585   1.484   0.890  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.608  -1.747  -0.651  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.282  -2.509  -1.136  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.132  -2.050  -1.066  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.980  -0.493  -0.458  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.541   1.652   0.554  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.186   2.295   0.985  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.175   1.878   0.931  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   12
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12
CONECT   12   20
END
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SMILES for #<Metabolite:0x00007fecfc0582f0>

O=CC1=CC2=CC=CC=C2C=C1
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INCHI for #<Metabolite:0x00007fecfc0582f0>

InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
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Synonyms
ValueSource
2-FormylnaphthaleneChEBI
2-NaphthalenecarboxaldehydeChEBI
beta-FormylnaphthaleneChEBI
beta-NaphthaldehydeChEBI
b-FormylnaphthaleneGenerator
Β-formylnaphthaleneGenerator
b-NaphthaldehydeGenerator
Β-naphthaldehydeGenerator
Molecular FormulaC11H8O
Average Mass156.1806
Monoisotopic Mass156.057514878
IUPAC Namenaphthalene-2-carbaldehyde
Traditional Name2-naphthaldehyde
CAS Registry Number66-99-9
SMILES
O=CC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
InChI KeyPJKVFARRVXDXAD-UHFFFAOYSA-N