Showing metabocard for 1-Nitronaphthalene-5,6-oxide (MMDBc0029963)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:48:35 UTC
Update Date2024-04-30 19:43:41 UTC
Metabolite IDMMDBc0029963
Metabolite Identification
Common Name1-Nitronaphthalene-5,6-oxide
Description1-nitronaphthalene-5,6-oxide belongs to the class of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9231fb9300>

Structure #1
  Mrv0541 02241206562D          

 14 16  0  0  0  0            999 V2000
    2.8061    1.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.5214    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  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9231fb9300>

HMDB0060331
     RDKit          3D
1-Nitronaphthalene-5,6-oxide
 21 23  0  0  0  0  0  0  0  0999 V2000
    1.9942   -2.6900   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.6348    0.0166 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5134   -1.6320    0.6914 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5627   -0.4287    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.7981    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.0141    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.0213    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.8473    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.3745    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.5820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.5734   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.2833   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.5132   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.9029    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.7570    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.9519    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.9449    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -2.5325    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -2.5150   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.3161    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.8117    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 13 14  1  0
  9  4  1  0
 14 12  1  0
 14  8  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for #<Metabolite:0x00007f9231fb9300>

Structure #1
  Mrv0541 02241206562D          

 14 16  0  0  0  0            999 V2000
    2.8061    1.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.5214    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  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029963

> <DATABASE_NAME>
MIME

> <SMILES>
O=N(=O)C1=CC=CC2=C1C=CC1OC21

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H

> <INCHI_KEY>
GSAMVXYBVGOJMK-UHFFFAOYSA-N

> <FORMULA>
C10H7NO3

> <MOLECULAR_WEIGHT>
189.1675

> <EXACT_MASS>
189.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54898775475008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-1aH,7aH-naphtho[1,2-b]oxirene

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.0981589130000007

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267018683765622

> <JCHEM_POLAR_SURFACE_AREA>
58.35

> <JCHEM_REFRACTIVITY>
51.19440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitronaphthalene-5,6-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9231fb9300>

HMDB0060331
     RDKit          3D
1-Nitronaphthalene-5,6-oxide
 21 23  0  0  0  0  0  0  0  0999 V2000
    1.9942   -2.6900   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.6348    0.0166 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5134   -1.6320    0.6914 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5627   -0.4287    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.7981    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.0141    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    2.0213    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.8473    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.3745    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.5820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.5734   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -0.2833   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.5132   -1.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.9029    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.7570    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.9519    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.9449    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -2.5325    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -2.5150   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.3161    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    1.8117    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  1  0
 13 14  1  0
  9  4  1  0
 14 12  1  0
 14  8  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 14 21  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for #<Metabolite:0x00007f9231fb9300>

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       5.238   3.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.708   3.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.850   2.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.484  -0.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.954   0.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.402   1.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.790   2.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.932   0.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.343   1.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.261   2.663   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.544  -0.516   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       7.074  -0.693   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.626  -1.753   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.269   2.840   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4    7    8                                                  
CONECT    7    2    6   10                                                  
CONECT    8    3    6   11                                                  
CONECT    9    5   10   14                                                  
CONECT   10    7    9   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for #<Metabolite:0x00007f9231fb9300>

COMPND    HMDB0060331
HETATM    1  O1  UNL     1       1.994  -2.690  -0.530  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.290  -1.635   0.017  1.00  0.00           N1+
HETATM    3  O2  UNL     1       3.513  -1.632   0.691  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.563  -0.429   0.018  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.269   0.798   0.012  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.640   2.014   0.016  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.273   2.021   0.027  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.479   0.847   0.034  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.178  -0.374   0.029  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.630  -1.582  -0.000  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.959  -1.573  -0.030  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.688  -0.283  -0.040  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.539   0.513  -1.196  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.934   0.903   0.096  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.346   0.757   0.005  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.168   2.952   0.012  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.283   2.945   0.030  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.092  -2.532   0.014  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.484  -2.515  -0.045  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.744  -0.316   0.306  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.403   1.812   0.534  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   14   20
CONECT   13   14
CONECT   14   21
END
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SMILES for #<Metabolite:0x00007f9231fb9300>

O=N(=O)C1=CC=CC2=C1C=CC1OC21
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INCHI for #<Metabolite:0x00007f9231fb9300>

InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
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SynonymsNot Available
Molecular FormulaC10H7NO3
Average Mass189.1675
Monoisotopic Mass189.042593095
IUPAC Name5-nitro-1aH,7aH-naphtho[1,2-b]oxirene
Traditional Name1-nitronaphthalene-5,6-oxide
CAS Registry NumberNot Available
SMILES
O=N(=O)C1=CC=CC2=C1C=CC1OC21
InChI Identifier
InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
InChI KeyGSAMVXYBVGOJMK-UHFFFAOYSA-N