Hmdb loader

Showing metabocard for 1-Naphthylamine (HMDB0243964)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:20 UTC
Update Date2021-09-26 22:51:22 UTC
HMDB IDHMDB0243964
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Naphthylamine
Description1-naphthylamine, also known as 1-naftilamina or naphthalidine, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1-naphthylamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-naphthylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthylamine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243964 (1-Naphthylamine)


  Mrv1533004241514042D          

 11 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   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  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
  2 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243964 (1-Naphthylamine)

HMDB0243964
     RDKit          3D
1-Naphthylamine
 20 21  0  0  0  0  0  0  0  0999 V2000
    1.7309    1.9780    0.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.6311    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.3978    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -1.7007   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.9604   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.9515   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.2084   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -0.1845   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.1067    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    1.3790    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.3271    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.6753   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.2710    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.1620    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -2.4977   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -2.9763   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.2244   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -0.3895   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    1.8989    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    2.3861    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0243964 (1-Naphthylamine)


  Mrv1533004241514042D          

 11 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   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  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
  2 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243964

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2

> <INCHI_KEY>
RUFPHBVGCFYCNW-UHFFFAOYSA-N

> <FORMULA>
C10H9N

> <MOLECULAR_WEIGHT>
143.189

> <EXACT_MASS>
143.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.933285004160817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-1-amine

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.1337966186666666

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.129926340270457

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
47.20860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α naphthylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243964 (1-Naphthylamine)

HMDB0243964
     RDKit          3D
1-Naphthylamine
 20 21  0  0  0  0  0  0  0  0999 V2000
    1.7309    1.9780    0.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.6311    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -0.3978    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -1.7007   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.9604   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.9515   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.2084   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -0.1845   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.1067    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    1.3790    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.3271    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.6753   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.2710    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.1620    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -2.4977   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -2.9763   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.2244   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -0.3895   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    1.8989    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    2.3861    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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  2  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0243964 (1-Naphthylamine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
Download

3D PDB for HMDB0243964 (1-Naphthylamine)

COMPND    HMDB0243964
HETATM    1  N1  UNL     1       1.731   1.978   0.447  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.343   0.631   0.244  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.252  -0.398   0.146  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.863  -1.701  -0.052  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.517  -1.960  -0.151  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.436  -0.951  -0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.779  -1.208  -0.156  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.694  -0.185  -0.059  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.252   1.107   0.139  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.915   1.379   0.240  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.011   0.327   0.138  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.775   2.675  -0.317  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.981   2.271   1.410  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.304  -0.162   0.228  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.616  -2.498  -0.126  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.187  -2.976  -0.306  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.086  -2.224  -0.310  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.778  -0.389  -0.138  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.016   1.899   0.212  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.602   2.386   0.393  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
END
Download

SMILES for HMDB0243964 (1-Naphthylamine)

NC1=C2C=CC=CC2=CC=C1
Download

INCHI for HMDB0243964 (1-Naphthylamine)

InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-AminonaphthaleneChEBI
1-NaftilaminaChEBI
1-NaphthalamineChEBI
1-NaphthalenamineChEBI
1-NaphthylaminChEBI
alpha-AminonaphthaleneChEBI
alpha-NaphthylamineChEBI
Naphthalen-1-ylamineChEBI
a-AminonaphthaleneGenerator
Α-aminonaphthaleneGenerator
a-NaphthylamineGenerator
Α-naphthylamineGenerator
1 AminonaphthaleneMeSH
1 NaphthylamineMeSH
8 AminonaphthaleneMeSH
8-AminonaphthaleneMeSH
NaphthalidineMeSH
alpha NaphthylamineMeSH
Chemical FormulaC10H9N
Average Molecular Weight143.189
Monoisotopic Molecular Weight143.073499294
IUPAC Namenaphthalen-1-amine
Traditional Nameα naphthylamine
CAS Registry NumberNot Available
SMILES
NC1=C2C=CC=CC2=CC=C1
InChI Identifier
InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
InChI KeyRUFPHBVGCFYCNW-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
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP2.27ALOGPS
logP2.13ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)4.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.21 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+131.20830932474
DeepCCS[M-H]-128.13830932474
DeepCCS[M-2H]-164.99430932474
DeepCCS[M+Na]+140.49130932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NaphthylamineNC1=C2C=CC=CC2=CC=C12379.8Standard polar33892256
1-NaphthylamineNC1=C2C=CC=CC2=CC=C11526.4Standard non polar33892256
1-NaphthylamineNC1=C2C=CC=CC2=CC=C11550.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Naphthylamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC=CC=C121630.5Semi standard non polar33892256
1-Naphthylamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC=CC=C121649.8Standard non polar33892256
1-Naphthylamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC=CC=C122017.6Standard polar33892256
1-Naphthylamine,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C1700.9Semi standard non polar33892256
1-Naphthylamine,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C1756.4Standard non polar33892256
1-Naphthylamine,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C1949.7Standard polar33892256
1-Naphthylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CC=C121875.4Semi standard non polar33892256
1-Naphthylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CC=C121843.9Standard non polar33892256
1-Naphthylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC=CC=C122182.8Standard polar33892256
1-Naphthylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2122.7Semi standard non polar33892256
1-Naphthylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2161.4Standard non polar33892256
1-Naphthylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C2172.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Naphthylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-473efd90293ee4ff3d5f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Naphthylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 45V, Positive-QTOFsplash10-014i-0900000000-46638c3aeeebbb035db52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 45V, Positive-QTOFsplash10-0006-0900000000-453009874190d70216142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 35V, Positive-QTOFsplash10-014l-0900000000-422574cbe6c307b422692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 25V, Positive-QTOFsplash10-0006-0900000000-419836e7d082b241ac922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 75V, Positive-QTOFsplash10-0006-0900000000-a14a284634749ee988e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 90V, Positive-QTOFsplash10-0006-0900000000-89c1390f74503ec107f02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 55V, Positive-QTOFsplash10-014i-0900000000-7d92e9f1ed454d6057672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 120V, Positive-QTOFsplash10-004l-0900000000-d45c1b232209e2eacc2d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 105V, Positive-QTOFsplash10-0006-0900000000-c291971721e54aa8dc982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 60V, Positive-QTOFsplash10-0006-0900000000-5e40b303edb8ac8ea5c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 65V, Positive-QTOFsplash10-014i-0900000000-9ba6d77d3de58fef2b432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 150V, Positive-QTOFsplash10-00or-2900000000-e88eb9890a358354a2322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 180V, Positive-QTOFsplash10-00or-4900000000-28322091448ede31cee82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 30V, Positive-QTOFsplash10-0006-0900000000-ad416c92658493e4dd752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Naphthylamine 35V, Positive-QTOFsplash10-0006-0900000000-728a588e6f7dba08a2822021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 10V, Positive-QTOFsplash10-0006-0900000000-58b9a7195de59aa4b07e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 20V, Positive-QTOFsplash10-0006-0900000000-e21a29fd63e4bd89bc722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 40V, Positive-QTOFsplash10-014i-3900000000-b701bea23b64dc400c132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 10V, Negative-QTOFsplash10-0006-0900000000-6d24717dac4b87fb56a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 20V, Negative-QTOFsplash10-0006-0900000000-6d24717dac4b87fb56a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 40V, Negative-QTOFsplash10-0006-0900000000-b487bd5cc154bbcbe5852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 10V, Positive-QTOFsplash10-0006-0900000000-e5d0ebf20455b6c0a9532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 20V, Positive-QTOFsplash10-0006-0900000000-e5d0ebf20455b6c0a9532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 40V, Positive-QTOFsplash10-016u-3900000000-451b309996487082fc232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Naphthylamine 10V, Negative-QTOFsplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-10-12Wishart 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 IDC00058632
Chemspider ID8319
KEGG Compound IDC14790
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Naphthylamine
METLIN IDNot Available
PubChem Compound8640
PDB IDNot Available
ChEBI ID50450
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1152221
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 ]