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Showing metabocard for Naphthalene-2-carboxamide (HMDB0245248)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:20:21 UTC
Update Date2021-09-26 22:53:36 UTC
HMDB IDHMDB0245248
Secondary Accession NumbersNone
Metabolite Identification
Common NameNaphthalene-2-carboxamide
Descriptionnaphthalene-2-carboxamide, also known as 2-naphthamide or isonaphthoic amide, 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 naphthalene-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naphthalene-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naphthalene-2-carboxamide 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 HMDB0245248 (Naphthalene-2-carboxamide)


  Mrv1652309112100202D          

 13 14  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   -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   -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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   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  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245248 (Naphthalene-2-carboxamide)

HMDB0245248
     RDKit          3D
Naphthalene-2-carboxamide
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6227    1.0305   -0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2161   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -1.1279   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.4182   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.6303   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -1.7867   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.7726   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.9177   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.0949    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.2958    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    1.4436    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.4310    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.5880    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.0992    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.9097   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.4271   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -2.7338   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.8866   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.0254    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1052    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    2.3859    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.5587    0.3832 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
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0245248 (Naphthalene-2-carboxamide)


  Mrv1652309112100202D          

 13 14  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   -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   -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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   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  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245248

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)

> <INCHI_KEY>
JVXXKQIRGQDWOJ-UHFFFAOYSA-N

> <FORMULA>
C11H9NO

> <MOLECULAR_WEIGHT>
171.199

> <EXACT_MASS>
171.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.259730954692717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.8133628670000002

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.586172849228213

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4013052977325927

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
51.58660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2naphthylamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245248 (Naphthalene-2-carboxamide)

HMDB0245248
     RDKit          3D
Naphthalene-2-carboxamide
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6227    1.0305   -0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.2161   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -1.1279   -0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.4182   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.6303   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -1.7867   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.7726   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.9177   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    0.0949    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.2958    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    1.4436    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.4310    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.5880    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.0992    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.9097   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.4271   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -2.7338   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.8866   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.0254    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1052    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    2.3859    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.5587    0.3832 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
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0245248 (Naphthalene-2-carboxamide)

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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245248 (Naphthalene-2-carboxamide)

COMPND    HMDB0245248
HETATM    1  N1  UNL     1       3.623   1.030  -0.057  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.081  -0.216  -0.410  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.839  -1.128  -0.795  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.651  -0.418  -0.320  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.047  -1.630  -0.654  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.320  -1.787  -0.556  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.150  -0.773  -0.129  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.519  -0.918  -0.027  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.355   0.095   0.400  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.762   1.296   0.732  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.394   1.444   0.630  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.563   0.431   0.204  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.809   0.588   0.106  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.547   1.099   0.407  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.109   1.910  -0.254  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.696  -2.427  -0.989  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.796  -2.734  -0.816  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.967  -1.887  -0.298  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.436  -0.025   0.479  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.419   2.105   1.072  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.925   2.386   0.891  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.203   1.559   0.383  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   12
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13
CONECT   13   22
END
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SMILES for HMDB0245248 (Naphthalene-2-carboxamide)

NC(=O)C1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0245248 (Naphthalene-2-carboxamide)

InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-NaphthamideChEBI
2-NaphthylamideChEBI
beta-NaphthamideChEBI
beta-NaphthylamideChEBI
Isonaphthoic amideChEBI
b-NaphthamideGenerator
Β-naphthamideGenerator
b-NaphthylamideGenerator
Β-naphthylamideGenerator
1-NaphthylamideMeSH
Chemical FormulaC11H9NO
Average Molecular Weight171.199
Monoisotopic Molecular Weight171.068413914
IUPAC Namenaphthalene-2-carboxamide
Traditional Name2naphthylamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)
InChI KeyJVXXKQIRGQDWOJ-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
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP1.92ALOGPS
logP1.81ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.59ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.59 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.23430932474
DeepCCS[M-H]-134.73430932474
DeepCCS[M-2H]-170.23430932474
DeepCCS[M+Na]+145.13730932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.832859911
AllCCS[M+NH4]+143.832859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Naphthalene-2-carboxamideNC(=O)C1=CC2=CC=CC=C2C=C13310.6Standard polar33892256
Naphthalene-2-carboxamideNC(=O)C1=CC2=CC=CC=C2C=C11757.2Standard non polar33892256
Naphthalene-2-carboxamideNC(=O)C1=CC2=CC=CC=C2C=C11940.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Naphthalene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C11939.0Semi standard non polar33892256
Naphthalene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C11982.7Standard non polar33892256
Naphthalene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C12413.3Standard polar33892256
Naphthalene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C1965.9Semi standard non polar33892256
Naphthalene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C2055.4Standard non polar33892256
Naphthalene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C2308.8Standard polar33892256
Naphthalene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C12142.6Semi standard non polar33892256
Naphthalene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C12170.3Standard non polar33892256
Naphthalene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C2C=CC=CC2=C12512.8Standard polar33892256
Naphthalene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C2437.5Semi standard non polar33892256
Naphthalene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C2487.0Standard non polar33892256
Naphthalene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C2471.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Naphthalene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi0-0900000000-700de73439cd62f8d8b92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Naphthalene-2-carboxamide 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 - Naphthalene-2-carboxamide 10V, Positive-QTOFsplash10-00di-0900000000-a26067cb0e2d64e41c5e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Naphthalene-2-carboxamide 20V, Positive-QTOFsplash10-0pk9-0900000000-5f710a0be3993da5af962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Naphthalene-2-carboxamide 40V, Positive-QTOFsplash10-0kdi-0900000000-f619c2e76a97b0c175682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Naphthalene-2-carboxamide 10V, Negative-QTOFsplash10-00fr-0900000000-1e58071909ba04695fdf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Naphthalene-2-carboxamide 20V, Negative-QTOFsplash10-00bc-3900000000-cf16bb728743caa3dcad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Naphthalene-2-carboxamide 40V, Negative-QTOFsplash10-0006-9300000000-eeba5f58f78425bfc97c2021-10-12Wishart 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 ID67789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID88317
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 ]