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Showing metabocard for N-Hydroxy-1-aminonaphthalene (HMDB0062503)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:54:14 UTC
Update Date2023-02-21 17:30:57 UTC
HMDB IDHMDB0062503
Secondary Accession Numbers
  • HMDB62503
Metabolite Identification
Common NameN-Hydroxy-1-aminonaphthalene
DescriptionN-Hydroxy-1-aminonaphthalene, also known as 1-Naphthylhydroxylamine or N-Hydroxy-1-naphthylamine, is classified as a member of the Naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. N-Hydroxy-1-aminonaphthalene is considered to be practically insoluble (in water) and relatively neutral
Structure
Data?1677000657
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

  Mrv1652303231703542D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

HMDB0062503
     RDKit          3D
N-Hydroxy-1-aminonaphthalene
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9991   -0.6830    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -0.1988   -0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.5393   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.9187   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    2.5889    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    1.8796    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.4918    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.2237    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5994   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -2.3041   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.5738   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.1875   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.4972    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.3702   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    2.4758   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    3.6650    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    2.3790    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.3431    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -2.1493   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.3908   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -2.1034   -0.1622 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  7  1  0
  1 13  1  0
  2 14  1  0
  4 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
M  END
Download

3D SDF for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

  Mrv1652303231703542D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062503

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H

> <INCHI_KEY>
CWFINLADSFPMHF-UHFFFAOYSA-N

> <FORMULA>
C10H9NO

> <MOLECULAR_WEIGHT>
159.188

> <EXACT_MASS>
159.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.79120398185673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(naphthalen-1-yl)hydroxylamine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.470992481333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.25666429678136

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.072092221814938

> <JCHEM_PKA_STRONGEST_BASIC>
4.788566651411379

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.49540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-hydroxy-1-naphthylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

HMDB0062503
     RDKit          3D
N-Hydroxy-1-aminonaphthalene
 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9991   -0.6830    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -0.1988   -0.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.5393   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    1.9187   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    2.5889    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    1.8796    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.4918    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.2237    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5994   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -2.3041   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.5738   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.1875   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.4972    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.3702   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    2.4758   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    3.6650    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    2.3790    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.3431    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313   -2.1493   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -3.3908   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -2.1034   -0.1622 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  7  1  0
  1 13  1  0
  2 14  1  0
  4 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
M  END
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PDB for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

COMPND    HMDB0062503
HETATM    1  O1  UNL     1      -2.999  -0.683   0.947  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.435  -0.199  -0.162  1.00  0.00           N  
HETATM    3  C1  UNL     1      -1.242   0.539  -0.086  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.268   1.919  -0.040  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.064   2.589   0.029  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.130   1.880   0.051  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.133   0.492   0.004  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.320  -0.224   0.024  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.312  -1.599  -0.022  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.111  -2.304  -0.092  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.055  -1.574  -0.112  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.054  -0.187  -0.064  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.489  -1.497   0.698  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.880  -0.370  -1.075  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.215   2.476  -0.054  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.008   3.665   0.067  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.090   2.379   0.106  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.236   0.343   0.076  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.231  -2.149  -0.005  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.142  -3.391  -0.130  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.012  -2.103  -0.162  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14
CONECT    3    4    4   12
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
END
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SMILES for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

ONC1=CC=CC2=CC=CC=C12
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INCHI for HMDB0062503 (N-Hydroxy-1-aminonaphthalene)

InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxyaminonaphthaleneChEBI
1-NaphthylhydroxylamineChEBI
alpha-NaphthylhydroxylamineChEBI
N-1-NaphthylhydroxylamineChEBI
N-Hydroxy-1-aminonaphthaleneChEBI
N-Hydroxy-1-naphthalenamineChEBI
N-Hydroxy-1-naphthylamineChEBI
a-NaphthylhydroxylamineGenerator
Α-naphthylhydroxylamineGenerator
Chemical FormulaC10H9NO
Average Molecular Weight159.188
Monoisotopic Molecular Weight159.068413914
IUPAC NameN-(naphthalen-1-yl)hydroxylamine
Traditional Namen-hydroxy-1-naphthylamine
CAS Registry Number607-30-7
SMILES
ONC1=CC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H
InChI KeyCWFINLADSFPMHF-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
  • 1-hydroxylamino, 4-unsubstituted benzenoid
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Arylhydroxamate
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.62 g/lALOGPS
LogP2.14ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14789
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11828
PDB IDNot Available
ChEBI ID34871
Food Biomarker OntologyNot Available
VMH IDM02580
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]