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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:25:07 UTC

Update Date

2021-09-26 23:02:57 UTC

HMDB ID

HMDB0251114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Di-8-ANEPPS

Description

Di-8-ANEPPS 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 Di-8-ANEPPS. This compound has been identified in human blood as reported by (PMID: 31557052 ). Di-8-anepps is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Di-8-ANEPPS 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112110252D          

 42 44  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    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
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   -1.4289    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.7105    0.0000 O   0  5  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  2  33   1  42  -1
M  END

HMDB0251114
     RDKit          3D
Di-8-ANEPPS
 94 96  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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  9 18  1  0
 18 19  2  0
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 23 24  1  0
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 41 21  1  0
 38 26  1  0
  1 43  1  0
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 32 88  1  0
 32 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 42 94  1  0
M  CHG  2  29   1  36  -1
M  END

  Mrv1652309112110252D          

 42 44  0  0  0  0            999 V2000
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.7105    0.0000 O   0  5  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  9 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  2  33   1  42  -1
M  END
> <DATABASE_ID>
HMDB0251114

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3

> <INCHI_KEY>
IXFSUSNUALIXLU-UHFFFAOYSA-N

> <FORMULA>
C36H52N2O3S

> <MOLECULAR_WEIGHT>
592.88

> <EXACT_MASS>
592.369864716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28981625259004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[6-(dioctylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
1.324843089355869

> <ALOGPS_LOGS>
-8.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197875989082412

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5950715952979841

> <JCHEM_PKA_STRONGEST_BASIC>
6.164405226981519

> <JCHEM_POLAR_SURFACE_AREA>
64.32000000000001

> <JCHEM_REFRACTIVITY>
179.37529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[6-(dioctylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251114
     RDKit          3D
Di-8-ANEPPS
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 40 93  1  0
 42 94  1  0
M  CHG  2  29   1  36  -1
M  END

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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.000   9.240   0.000  0.00  0.00           N+1
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      -2.667  13.860   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.897  15.194   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.437  12.526   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0251114
HETATM    1  C1  UNL     1      -9.209  -2.063  -1.104  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.113  -2.408  -2.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.834  -2.699  -1.264  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.052  -3.837  -0.332  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.877  -4.217   0.458  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.242  -3.318   1.422  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.640  -2.040   1.014  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.556  -2.226  -0.020  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.961  -0.939  -0.426  1.00  0.00           N  
HETATM   10  C9  UNL     1      -3.779  -0.073  -1.176  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.305   1.282  -1.525  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.085   2.145  -0.333  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.356   2.280   0.502  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.453   2.884  -0.304  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.709   2.992   0.522  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.467   3.865   1.723  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.057   5.238   1.231  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.628  -0.732  -0.063  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.167  -0.546   1.238  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.167  -0.382   1.529  1.00  0.00           C  
HETATM   21  C20 UNL     1       1.111  -0.399   0.509  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.464  -0.258   0.743  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.418  -0.291  -0.263  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.827  -0.147   0.117  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.750  -0.201  -0.809  1.00  0.00           C  
HETATM   26  C25 UNL     1       7.163  -0.064  -0.485  1.00  0.00           C  
HETATM   27  C26 UNL     1       7.613   0.151   0.790  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.955   0.257   1.087  1.00  0.00           C  
HETATM   29  N2  UNL     1       9.842   0.145   0.100  1.00  0.00           N1+
HETATM   30  C28 UNL     1      11.276   0.242   0.335  1.00  0.00           C  
HETATM   31  C29 UNL     1      11.801   1.634   0.206  1.00  0.00           C  
HETATM   32  C30 UNL     1      13.274   1.683   0.476  1.00  0.00           C  
HETATM   33  S1  UNL     1      14.218   0.683  -0.626  1.00  0.00           S  
HETATM   34  O1  UNL     1      15.694   0.924  -0.297  1.00  0.00           O  
HETATM   35  O2  UNL     1      13.999  -0.773  -0.483  1.00  0.00           O  
HETATM   36  O3  UNL     1      13.994   1.153  -2.231  1.00  0.00           O1-
HETATM   37  C31 UNL     1       9.432  -0.066  -1.161  1.00  0.00           C  
HETATM   38  C32 UNL     1       8.109  -0.176  -1.492  1.00  0.00           C  
HETATM   39  C33 UNL     1       2.969  -0.472  -1.545  1.00  0.00           C  
HETATM   40  C34 UNL     1       1.608  -0.616  -1.811  1.00  0.00           C  
HETATM   41  C35 UNL     1       0.690  -0.580  -0.788  1.00  0.00           C  
HETATM   42  C36 UNL     1      -0.639  -0.738  -1.031  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.645  -2.967  -0.637  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.051  -1.530  -1.604  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.749  -1.370  -0.348  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.926  -1.556  -2.727  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.378  -3.300  -2.677  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.590  -1.781  -0.737  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.080  -2.961  -2.037  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.966  -3.646   0.305  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.301  -4.733  -0.993  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.194  -5.165   1.039  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.131  -4.672  -0.268  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.966  -3.076   2.274  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.437  -3.900   1.996  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.272  -1.168   0.875  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.024  -1.708   1.958  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.799  -2.886   0.449  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.976  -2.769  -0.864  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.983  -0.622  -2.166  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.819  -0.047  -0.734  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.031   1.746  -2.227  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.374   1.170  -2.144  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.813   3.164  -0.713  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.261   1.823   0.303  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.078   2.983   1.335  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.650   1.286   0.897  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.208   3.897  -0.686  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.659   2.265  -1.216  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.520   3.432  -0.087  1.00  0.00           H  
HETATM   71  H29 UNL     1      -6.974   1.953   0.819  1.00  0.00           H  
HETATM   72  H30 UNL     1      -5.717   3.439   2.412  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.404   3.948   2.337  1.00  0.00           H  
HETATM   74  H32 UNL     1      -6.319   5.380   0.164  1.00  0.00           H  
HETATM   75  H33 UNL     1      -4.989   5.397   1.361  1.00  0.00           H  
HETATM   76  H34 UNL     1      -6.599   6.045   1.781  1.00  0.00           H  
HETATM   77  H35 UNL     1      -1.894  -0.532   2.038  1.00  0.00           H  
HETATM   78  H36 UNL     1       0.519  -0.235   2.557  1.00  0.00           H  
HETATM   79  H37 UNL     1       2.809  -0.115   1.760  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.094  -0.001   1.149  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.516  -0.346  -1.866  1.00  0.00           H  
HETATM   82  H40 UNL     1       6.937   0.254   1.651  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.323   0.426   2.084  1.00  0.00           H  
HETATM   84  H42 UNL     1      11.748  -0.391  -0.449  1.00  0.00           H  
HETATM   85  H43 UNL     1      11.579  -0.221   1.305  1.00  0.00           H  
HETATM   86  H44 UNL     1      11.229   2.375   0.789  1.00  0.00           H  
HETATM   87  H45 UNL     1      11.683   1.983  -0.867  1.00  0.00           H  
HETATM   88  H46 UNL     1      13.524   1.351   1.516  1.00  0.00           H  
HETATM   89  H47 UNL     1      13.645   2.737   0.337  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.141  -0.161  -1.991  1.00  0.00           H  
HETATM   91  H49 UNL     1       7.777  -0.348  -2.522  1.00  0.00           H  
HETATM   92  H50 UNL     1       3.645  -0.505  -2.364  1.00  0.00           H  
HETATM   93  H51 UNL     1       1.325  -0.754  -2.841  1.00  0.00           H  
HETATM   94  H52 UNL     1      -0.966  -0.880  -2.057  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   18
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   74   75   76
CONECT   18   19   19   42
CONECT   19   20   77
CONECT   20   21   21   78
CONECT   21   22   41
CONECT   22   23   23   79
CONECT   23   24   39
CONECT   24   25   25   80
CONECT   25   26   81
CONECT   26   27   27   38
CONECT   27   28   82
CONECT   28   29   29   83
CONECT   29   30   37
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   37   38   38   90
CONECT   38   91
CONECT   39   40   40   92
CONECT   40   41   93
CONECT   41   42   42
CONECT   42   94
END

HMDB0251114
     RDKit          3D
Di-8-ANEPPS
 94 96  0  0  0  0  0  0  0  0999 V2000
   -9.2088   -2.0626   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126   -2.4084   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341   -2.6990   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0519   -3.8366   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769   -4.2171    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -3.3178    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -2.0405    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -2.2264   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.9386   -0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -0.0727   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    1.2816   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    2.1451   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    2.2799    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    2.8838   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7092    2.9919    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    3.8649    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0573    5.2380    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.7322   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5459    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.3822    1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -0.3992    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.2582    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.2909   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.1472    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.2005   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.0644   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6127    0.1514    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.2570    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    0.1448    0.0996 N   0  0  0  0  0  4  0  0  0  0  0  0
   11.2764    0.2415    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008    1.6341    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2743    1.6832    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178    0.6832   -0.6262 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.6941    0.9237   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -0.7732   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9943    1.1525   -2.2311 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.4320   -0.0662   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091   -0.1758   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-(4-{2-[6-(dioctylamino)naphthalen-2-yl]ethenyl}pyridin-1-ium-1-yl)propyl]trioxo--sulphanuide	HMDB

Chemical Formula

C₃₆H₅₂N₂O₃S

Average Molecular Weight

592.88

Monoisotopic Molecular Weight

592.369864716

IUPAC Name

4-{2-[6-(dioctylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

Traditional Name

4-{2-[6-(dioctylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2

InChI Identifier

InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3

InChI Key

IXFSUSNUALIXLU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Styrene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Pyridine
Pyridinium
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Alkanesulfonic acid
Sulfonyl
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic zwitterion
Organic oxide
Organic oxygen compound
Amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	1.32	ChemAxon
logS	-8.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.32 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	179.38 m³·mol⁻¹	ChemAxon
Polarizability	74.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.938	30932474
DeepCCS	[M-H]-	235.542	30932474
DeepCCS	[M-2H]-	268.755	30932474
DeepCCS	[M+Na]+	243.85	30932474
AllCCS	[M+H]+	243.8	32859911
AllCCS	[M+H-H2O]+	243.0	32859911
AllCCS	[M+NH4]+	244.5	32859911
AllCCS	[M+Na]+	244.7	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	220.8	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Di-8-ANEPPS	CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	7041.3	Standard polar	33892256
Di-8-ANEPPS	CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	4544.4	Standard non polar	33892256
Di-8-ANEPPS	CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	5107.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2015390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2733611

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Di-8-ANEPPS (HMDB0251114)

MOL for HMDB0251114 (Di-8-ANEPPS)

3D MOL for HMDB0251114 (Di-8-ANEPPS)

3D SDF for HMDB0251114 (Di-8-ANEPPS)

3D-SDF for HMDB0251114 (Di-8-ANEPPS)

PDB for HMDB0251114 (Di-8-ANEPPS)

3D PDB for HMDB0251114 (Di-8-ANEPPS)

SMILES for HMDB0251114 (Di-8-ANEPPS)

INCHI for HMDB0251114 (Di-8-ANEPPS)

Structure for HMDB0251114 (Di-8-ANEPPS)

3D Structure for HMDB0251114 (Di-8-ANEPPS)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized