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Showing metabocard for Methyl beta-naphthyl ketone (HMDB0032412)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:40 UTC
Update Date2023-02-21 17:22:06 UTC
HMDB IDHMDB0032412
Secondary Accession Numbers
  • HMDB32412
Metabolite Identification
Common NameMethyl beta-naphthyl ketone
DescriptionMethyl beta-naphthyl ketone, also known as 2-acetonaphthone or 1-(2-naphthalenyl)-ethanone, 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 significant number of articles have been published on Methyl beta-naphthyl ketone.
Structure
Data?1677000126
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032412 (Methyl beta-naphthyl ketone)


  Mrv1652305271900212D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    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
    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
    1.4289    0.8250    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    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
    0.7145    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032412 (Methyl beta-naphthyl ketone)

HMDB0032412
     RDKit          3D
Methyl beta-naphthyl ketone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.9211    0.2090   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.8506   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.9808   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.2987   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.9218    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.4464    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.7375    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -1.2740    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -0.5830    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6348   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.1444   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4793   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.9778   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.8776   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.4781   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.6868    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.4699    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.4150    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -2.2223    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.0229    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.1907   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.1078   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.9317   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0032412 (Methyl beta-naphthyl ketone)


  Mrv1652305271900212D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    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
    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
    1.4289    0.8250    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    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
    0.7145    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032412

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

> <INCHI_KEY>
XSAYZAUNJMRRIR-UHFFFAOYSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.2072

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932909151920736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5203700913333336

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.023986460141458

> <JCHEM_PKA_STRONGEST_BASIC>
-7.394047561066229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.91100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetonaphthone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032412 (Methyl beta-naphthyl ketone)

HMDB0032412
     RDKit          3D
Methyl beta-naphthyl ketone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.9211    0.2090   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.8506   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.9808   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.2987   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.9218    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.4464    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.7375    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -1.2740    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -0.5830    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6348   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.1444   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4793   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.9778   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.8776   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.4781   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.6868    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.4699    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.4150    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -2.2223    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.0229    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.1907   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.1078   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.9317   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0032412 (Methyl beta-naphthyl ketone)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.335   6.160   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   11   12                                                       
CONECT    9    1   11   13                                                  
CONECT   10    4    6   12                                                  
CONECT   11    7    8    9                                                  
CONECT   12    5    8   10                                                  
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032412 (Methyl beta-naphthyl ketone)

COMPND    HMDB0032412
HETATM    1  C1  UNL     1      -3.921   0.209  -0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.650   0.851  -0.551  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.713   1.981  -1.145  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.343   0.299  -0.256  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.238  -0.922   0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.008  -1.446   0.669  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.131  -0.737   0.298  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.381  -1.274   0.585  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.518  -0.583   0.224  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.471   0.635  -0.419  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.215   1.144  -0.691  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.064   0.479  -0.344  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.199   0.978  -0.610  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.893  -0.878  -0.104  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.672   0.478  -1.016  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.295   0.687   0.728  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.112  -1.470   0.675  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.081  -2.415   1.180  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.442  -2.222   1.085  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.491  -1.023   0.459  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.351   1.191  -0.709  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.146   2.108  -1.199  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.264   1.932  -1.114  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   12
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13
CONECT   13   23
END
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SMILES for HMDB0032412 (Methyl beta-naphthyl ketone)

CC(=O)C1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0032412 (Methyl beta-naphthyl ketone)

InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-AcetonaphthoneChEBI
2-Naphthyl methyl ketoneChEBI
beta-AcetonaphthaleneChEBI
beta-AcetonaphthoneChEBI
Methyl 2-naphthyl ketoneChEBI
b-AcetonaphthaleneGenerator
Β-acetonaphthaleneGenerator
b-AcetonaphthoneGenerator
Β-acetonaphthoneGenerator
Methyl b-naphthyl ketoneGenerator
Methyl β-naphthyl ketoneGenerator
1-(2-Naphthalenyl)-ethanoneHMDB
1-(2-Naphthalenyl)ethanoneHMDB
1-(2-Naphthyl)ethanoneHMDB
1-(Naphthalen-2-yl)ethanoneHMDB
1-(Naphthalenyl)-ethanoneHMDB
1-(Naphthyl)ethan-1-oneHMDB
1-Naphthalen-2-yl-ethanoneHMDB
2'-AcetonaphthoneHMDB
2-ACETYL naphthaleneHMDB
2-AcetylnaphthaleneHMDB
AcetonaphthoneHMDB
beta -AcetonaphthaleneHMDB
beta -AcetonaphthoneHMDB
beta -AcetylnaphthaleneHMDB
beta -Methyl naphthyl ketoneHMDB
beta -Naphthyl methyl ketoneHMDB
beta-AcetylnaphthaleneHMDB
beta-Naphthyl methyl ketoneHMDB
Cetone DHMDB
Ketone, methyl 2-naphthylHMDB
Methyl beta -naphthyl ketoneHMDB
Oranger crystalsHMDB
Oranger cyrstalsHMDB
Methyl beta-naphthyl ketoneChEBI
Chemical FormulaC12H10O
Average Molecular Weight170.2072
Monoisotopic Molecular Weight170.073164942
IUPAC Name1-(naphthalen-2-yl)ethan-1-one
Traditional Name2-acetonaphthone
CAS Registry Number93-08-3
SMILES
CC(=O)C1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChI KeyXSAYZAUNJMRRIR-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
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling Point300.00 to 301.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.27 mg/mL at 25 °CNot Available
LogP2.858 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.01ALOGPS
logP2.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.02ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.91 m³·mol⁻¹ChemAxon
Polarizability18.93 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
DarkChem[M+H]+139.21631661259
DarkChem[M-H]-136.91631661259
DeepCCS[M+H]+136.51730932474
DeepCCS[M-H]-134.05330932474
DeepCCS[M-2H]-169.54430932474
DeepCCS[M+Na]+144.32430932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-137.832859911
AllCCS[M+HCOO]-138.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C12502.2Standard polar33892256
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C11552.7Standard non polar33892256
Methyl beta-naphthyl ketoneCC(=O)C1=CC2=CC=CC=C2C=C11621.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-004j-2900000000-78879a4ce433795813fc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-0adi-2900000000-c2013c45db067d46a2ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-004j-2900000000-78879a4ce433795813fc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl beta-naphthyl ketone EI-B (Non-derivatized)splash10-0adi-2900000000-c2013c45db067d46a2ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl beta-naphthyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-1900000000-3eafe569189ecfbc6e7d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl beta-naphthyl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-056r-2900000000-7481bc61b4ffd53abc4c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 15V, Negative-QTOFsplash10-00kf-9600000000-6bdabf5fa4f9b4d076d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 30V, Negative-QTOFsplash10-00kf-9700000000-6e22867439b22f4327de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 60V, Negative-QTOFsplash10-00kf-9500000000-f6d4cbb6fefb881a66df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 45V, Negative-QTOFsplash10-00kf-9500000000-e5dc26981f714fcb6c252021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 90V, Negative-QTOFsplash10-0006-9200000000-e74e7ad70d8227b5a7e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 75V, Negative-QTOFsplash10-0006-9300000000-3340244905b57314f9d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 30V, Positive-QTOFsplash10-00kf-9700000000-b3922b4dc8d855e0b1542021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl beta-naphthyl ketone 45V, Positive-QTOFsplash10-00kf-9500000000-c7fc2949645177bce57a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Positive-QTOFsplash10-00di-0900000000-dca72e522419f891fcf02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Positive-QTOFsplash10-00di-0900000000-e7f37bc24a15382b9ebc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Positive-QTOFsplash10-0zfr-0900000000-3d28378b50c011a342a22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Negative-QTOFsplash10-014i-0900000000-bb4516d737868493f9bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Negative-QTOFsplash10-014i-0900000000-c89552c7b4278a1bb06b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Negative-QTOFsplash10-0fb9-0900000000-ef395d3b232fc4d8c8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Positive-QTOFsplash10-00di-0900000000-3705aa2336edcd5aeecd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Positive-QTOFsplash10-0fk9-2900000000-f9c31d5b84d5004e975d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Positive-QTOFsplash10-0ufr-1900000000-82a5a36e9bebb5e20fbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 10V, Negative-QTOFsplash10-014i-0900000000-22891996939870fec0cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 20V, Negative-QTOFsplash10-00or-0900000000-4a192207373bfa0b494c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl beta-naphthyl ketone 40V, Negative-QTOFsplash10-0gb9-0900000000-7c4847b7178c395762de2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009850
KNApSAcK IDNot Available
Chemspider ID6855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7122
PDB IDNot Available
ChEBI ID52364
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .