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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:09:50 UTC

Update Date

2021-09-26 22:59:10 UTC

HMDB ID

HMDB0248719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Attophos

Description

Attophos belongs to the class of organic compounds known as aryl phosphomonoesters. These are aryl phosphates in which the phosphate is monosubstituted. Based on a literature review a significant number of articles have been published on Attophos. This compound has been identified in human blood as reported by (PMID: 31557052 ). Attophos is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Attophos 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

HMDB0248719
     RDKit          3D
Attophos
 32 35  0  0  0  0  0  0  0  0999 V2000
    6.5692   -0.1986   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.4768   -0.6913 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5346   -0.6958    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.4855   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4444   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.8521   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.5133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.1512   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.3694   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.7048   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.3920   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.0098    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.0010    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.7360    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -1.6549    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.2167    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    0.0969    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    1.0055    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    0.5957    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.3123    0.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    1.4731   -0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.0013   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.5981   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.4676    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    1.5654    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.1360   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2220   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -2.7124    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -1.9193    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535    0.4362    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    2.0803    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6770   -0.3993 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
  2  5  1  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 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 22  9  1  0
 20 12  1  0
 19 14  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 23 32  1  0
M  END

  Mrv1652309112104102D          

 23 26  0  0  0  0            999 V2000
   -4.1519   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.9521    0.0000 O   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
  1  6  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248719

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC1=CC2=C(C=C1)N=C(S2)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9N2O4PS2/c17-21(18,19)20-8-5-6-10-12(7-8)23-14(16-10)13-15-9-3-1-2-4-11(9)22-13/h1-7H,(H2,17,18,19)

> <INCHI_KEY>
BTKMJKKKZATLBU-UHFFFAOYSA-N

> <FORMULA>
C14H9N2O4PS2

> <MOLECULAR_WEIGHT>
364.33

> <EXACT_MASS>
363.974136124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
34.468875219631556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-6-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.422531259474755

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.741170242651329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8272948094002852

> <JCHEM_PKA_STRONGEST_BASIC>
0.7729020878024061

> <JCHEM_POLAR_SURFACE_AREA>
92.54

> <JCHEM_REFRACTIVITY>
106.1202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-6-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248719
     RDKit          3D
Attophos
 32 35  0  0  0  0  0  0  0  0999 V2000
    6.5692   -0.1986   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.4768   -0.6913 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5346   -0.6958    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.4855   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4444   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.8521   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.5133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.1512   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.3694   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.7048   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.3920   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.0098    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.0010    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.7360    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -1.6549    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.2167    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    0.0969    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    1.0055    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    0.5957    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.3123    0.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    1.4731   -0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.0013   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.5981   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.4676    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    1.5654    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.1360   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2220   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -2.7124    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -1.9193    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535    0.4362    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    2.0803    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6770   -0.3993 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
  2  5  1  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 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 22  9  1  0
 20 12  1  0
 19 14  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 23 32  1  0
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      -7.750  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.750  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.417   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.083  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.083  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.417  -2.843   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.618  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -3.618  -0.057   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       5.198   1.777   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       5.198   3.317   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.738   1.777   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.658   1.777   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0248719
HETATM    1  O1  UNL     1       6.569  -0.199  -2.027  1.00  0.00           O  
HETATM    2  P1  UNL     1       6.520   0.477  -0.691  1.00  0.00           P  
HETATM    3  O2  UNL     1       6.535  -0.696   0.554  1.00  0.00           O  
HETATM    4  O3  UNL     1       7.864   1.486  -0.474  1.00  0.00           O  
HETATM    5  O4  UNL     1       5.102   1.444  -0.623  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.847   0.852  -0.519  1.00  0.00           C  
HETATM    7  C2  UNL     1       3.686  -0.513  -0.513  1.00  0.00           C  
HETATM    8  C3  UNL     1       2.501  -1.151  -0.407  1.00  0.00           C  
HETATM    9  C4  UNL     1       1.328  -0.369  -0.292  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.152  -0.705  -0.152  1.00  0.00           N  
HETATM   11  C5  UNL     1      -0.979  -0.392  -0.011  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.359  -0.010   0.162  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.270  -1.001   0.395  1.00  0.00           N  
HETATM   14  C7  UNL     1      -4.513  -0.736   0.531  1.00  0.00           C  
HETATM   15  C8  UNL     1      -5.562  -1.655   0.778  1.00  0.00           C  
HETATM   16  C9  UNL     1      -6.834  -1.217   0.903  1.00  0.00           C  
HETATM   17  C10 UNL     1      -7.233   0.097   0.806  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.224   1.005   0.562  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.897   0.596   0.429  1.00  0.00           C  
HETATM   20  S1  UNL     1      -3.368   1.312   0.149  1.00  0.00           S  
HETATM   21  S2  UNL     1      -0.168   1.473  -0.099  1.00  0.00           S  
HETATM   22  C13 UNL     1       1.426   1.001  -0.290  1.00  0.00           C  
HETATM   23  C14 UNL     1       2.705   1.598  -0.408  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.054  -1.468   0.237  1.00  0.00           H  
HETATM   25  H2  UNL     1       8.039   1.565   0.502  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.596  -1.136  -0.618  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.488  -2.222  -0.400  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.379  -2.712   0.875  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.663  -1.919   1.091  1.00  0.00           H  
HETATM   30  H7  UNL     1      -8.253   0.436   0.908  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.389   2.080   0.455  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.682   2.677  -0.399  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   24
CONECT    4   25
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   22
CONECT   10   11   11
CONECT   11   12   21
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   28
CONECT   16   17   17   29
CONECT   17   18   30
CONECT   18   19   19   31
CONECT   19   20
CONECT   21   22
CONECT   22   23   23
CONECT   23   32
END

HMDB0248719
     RDKit          3D
Attophos
 32 35  0  0  0  0  0  0  0  0999 V2000
    6.5692   -0.1986   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    0.4768   -0.6913 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5346   -0.6958    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8645    1.4855   -0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    1.4444   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.8521   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865   -0.5133   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.1512   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.3694   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.7048   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.3920   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.0098    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.0010    0.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -0.7360    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -1.6549    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -1.2167    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2332    0.0969    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    1.0055    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    0.5957    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.3123    0.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    1.4731   -0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.0013   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    1.5981   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.4676    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    1.5654    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.1360   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -2.2220   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -2.7124    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -1.9193    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535    0.4362    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893    2.0803    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6770   -0.3993 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
  2  5  1  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 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23  6  1  0
 22  9  1  0
 20 12  1  0
 19 14  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 23 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₉N₂O₄PS₂

Average Molecular Weight

364.33

Monoisotopic Molecular Weight

363.974136124

IUPAC Name

{[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-6-yl]oxy}phosphonic acid

Traditional Name

[2-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-6-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OC1=CC2=C(C=C1)N=C(S2)C1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C14H9N2O4PS2/c17-21(18,19)20-8-5-6-10-12(7-8)23-14(16-10)13-15-9-3-1-2-4-11(9)22-13/h1-7H,(H2,17,18,19)

InChI Key

BTKMJKKKZATLBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl phosphomonoesters. These are aryl phosphates in which the phosphate is monosubstituted.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphomonoesters

Alternative Parents

Substituents

Aryl phosphomonoester
1,3-benzothiazole
Benzenoid
Azole
Thiazole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	2.84	ALOGPS
logP	3.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.12 m³·mol⁻¹	ChemAxon
Polarizability	34.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.42	30932474
DeepCCS	[M-H]-	160.025	30932474
DeepCCS	[M-2H]-	193.135	30932474
DeepCCS	[M+Na]+	168.447	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Attophos	OP(O)(=O)OC1=CC2=C(C=C1)N=C(S2)C1=NC2=CC=CC=C2S1	4446.9	Standard polar	33892256
Attophos	OP(O)(=O)OC1=CC2=C(C=C1)N=C(S2)C1=NC2=CC=CC=C2S1	3119.1	Standard non polar	33892256
Attophos	OP(O)(=O)OC1=CC2=C(C=C1)N=C(S2)C1=NC2=CC=CC=C2S1	3474.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Attophos,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	3365.5	Semi standard non polar	33892256
Attophos,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	3306.5	Standard non polar	33892256
Attophos,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	4208.1	Standard polar	33892256
Attophos,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C	3349.8	Semi standard non polar	33892256
Attophos,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C	3400.7	Standard non polar	33892256
Attophos,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C	3726.9	Standard polar	33892256
Attophos,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	3584.2	Semi standard non polar	33892256
Attophos,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	3527.4	Standard non polar	33892256
Attophos,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1	4341.2	Standard polar	33892256
Attophos,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C(C)(C)C	3731.1	Semi standard non polar	33892256
Attophos,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C(C)(C)C	3815.7	Standard non polar	33892256
Attophos,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C2N=C(C3=NC4=CC=CC=C4S3)SC2=C1)O[Si](C)(C)C(C)(C)C	3985.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Attophos GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qj-4397000000-0ca5ccc0c2e9114e1219	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Attophos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 10V, Positive-QTOF	splash10-03di-0009000000-1c09b8238656f56b5dbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 20V, Positive-QTOF	splash10-03di-0009000000-8923e3614f108d0d109b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 40V, Positive-QTOF	splash10-03dj-0169000000-673bacf94c397312689f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 10V, Negative-QTOF	splash10-03di-0009000000-90dcd0b195cfca54b543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 20V, Negative-QTOF	splash10-01t9-9305000000-0779800369fe32cb004f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Attophos 40V, Negative-QTOF	splash10-002f-9155000000-6eb3374ac93eab34344d	2021-10-12	Wishart Lab	View Spectrum

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

164160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188920

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 Attophos (HMDB0248719)

MOL for HMDB0248719 (Attophos)

3D MOL for HMDB0248719 (Attophos)

3D SDF for HMDB0248719 (Attophos)

3D-SDF for HMDB0248719 (Attophos)

PDB for HMDB0248719 (Attophos)

3D PDB for HMDB0248719 (Attophos)

SMILES for HMDB0248719 (Attophos)

INCHI for HMDB0248719 (Attophos)

Structure for HMDB0248719 (Attophos)

3D Structure for HMDB0248719 (Attophos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra