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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:47:41 UTC

Update Date

2021-09-26 23:15:10 UTC

HMDB ID

HMDB0258354

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentazirinocyclodiphosphathiazene

Description

Pentazirinocyclodiphosphathiazene belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. Based on a literature review very few articles have been published on Pentazirinocyclodiphosphathiazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentazirinocyclodiphosphathiazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentazirinocyclodiphosphathiazene 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

HMDB0258354
     RDKit          3D
Pentazirinocyclodiphosphathiazene
 42 47  0  0  0  0  0  0  0  0999 V2000
    1.0047    2.2785    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0786    0.4789 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2960    3.5854   -0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.6154   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    4.0734    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1883    0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.3012    0.0702 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1980   -1.4099    1.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -2.6503    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5923    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.0739   -1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.5439   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -1.3180   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -1.0524   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.2995   -0.2653 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8779   -0.4231    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.4087    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.6596    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.0673   -1.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.5788   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.5011   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.2416   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    4.4415   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.6810   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    3.4108    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    5.1552    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -2.7558    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -3.5581    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -1.0087    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.7689    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.0924   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.8493   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.2803   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.3092   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.1944    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.4402    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.9587    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -2.5016    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.3760   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -1.3852   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.2117   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.4953   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  2  0
 22  2  1  0
  5  3  1  0
 10  8  1  0
 13 11  1  0
 18 16  1  0
 21 19  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

  Mrv1652309112121482D          

 22 27  0  0  0  0            999 V2000
    1.9634   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -0.1081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    0.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    1.2992    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -0.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    2.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.0309    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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258354

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N8OP2S/c19-22(18-9-10-18)12-20(14-1-2-14,15-3-4-15)11-21(13-22,16-5-6-16)17-7-8-17/h1-10H2

> <INCHI_KEY>
IQMLWPPOVFMTOU-UHFFFAOYSA-N

> <FORMULA>
C10H20N8OP2S

> <MOLECULAR_WEIGHT>
362.33

> <EXACT_MASS>
362.095602466

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.967270482841485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentakis(aziridin-1-yl)-1lambda6,2,4,6,3lambda5,5lambda5-thiatriazadiphosphinin-1-one

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.9466668316666658

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.771675348153458

> <JCHEM_POLAR_SURFACE_AREA>
69.43

> <JCHEM_REFRACTIVITY>
89.77949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentakis(aziridin-1-yl)-1lambda6,2,4,6,3lambda5,5lambda5-thiatriazadiphosphinin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258354
     RDKit          3D
Pentazirinocyclodiphosphathiazene
 42 47  0  0  0  0  0  0  0  0999 V2000
    1.0047    2.2785    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0786    0.4789 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2960    3.5854   -0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.6154   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    4.0734    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1883    0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.3012    0.0702 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1980   -1.4099    1.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -2.6503    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5923    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.0739   -1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.5439   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -1.3180   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -1.0524   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.2995   -0.2653 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8779   -0.4231    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.4087    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.6596    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.0673   -1.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.5788   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.5011   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.2416   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    4.4415   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.6810   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    3.4108    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    5.1552    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -2.7558    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -3.5581    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -1.0087    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.7689    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.0924   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.8493   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.2803   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.3092   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.1944    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.4402    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.9587    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -2.5016    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.3760   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -1.3852   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.2117   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.4953   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  2  0
 22  2  1  0
  5  3  1  0
 10  8  1  0
 13 11  1  0
 18 16  1  0
 21 19  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  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       3.665  -3.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.125  -3.075   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.895  -1.742   0.000  0.00  0.00           N+0
HETATM    4  P   UNK     0       2.895  -0.202   0.000  0.00  0.00           P+0
HETATM    5  N   UNK     0       2.368   1.245   0.000  0.00  0.00           N+0
HETATM    6  P   UNK     0       3.358   2.425   0.000  0.00  0.00           P+0
HETATM    7  N   UNK     0       4.875   2.158   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       5.402   0.711   0.000  0.00  0.00           S+0
HETATM    9  N   UNK     0       4.412  -0.469   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.866   1.186   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.615  -0.238   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.140  -0.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.192  -1.665   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.214   3.456   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.707   3.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.738   4.920   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.573   3.950   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.996   5.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.521   5.164   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.378  -0.469   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.199  -1.459   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.069   0.058   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5    9   20                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   14   17                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11                                                       
CONECT   14    6   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17    6   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17                                                       
CONECT   20    4   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   54    0
END

COMPND    HMDB0258354
HETATM    1  O1  UNL     1       1.005   2.279   1.755  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.202   2.079   0.479  1.00  0.00           S  
HETATM    3  N1  UNL     1      -0.296   3.585  -0.161  1.00  0.00           N  
HETATM    4  C1  UNL     1      -1.384   3.615  -1.093  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.567   4.073   0.351  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.005   1.188   0.821  1.00  0.00           N  
HETATM    7  P1  UNL     1      -1.385  -0.301   0.070  1.00  0.00           P  
HETATM    8  N3  UNL     1      -2.198  -1.410   1.148  1.00  0.00           N  
HETATM    9  C3  UNL     1      -1.512  -2.650   1.512  1.00  0.00           C  
HETATM   10  C4  UNL     1      -1.707  -1.592   2.485  1.00  0.00           C  
HETATM   11  N4  UNL     1      -2.423  -0.074  -1.340  1.00  0.00           N  
HETATM   12  C5  UNL     1      -3.774  -0.544  -1.288  1.00  0.00           C  
HETATM   13  C6  UNL     1      -2.780  -1.318  -1.997  1.00  0.00           C  
HETATM   14  N5  UNL     1      -0.094  -1.052  -0.475  1.00  0.00           N  
HETATM   15  P2  UNL     1       1.479  -0.300  -0.265  1.00  0.00           P  
HETATM   16  N6  UNL     1       1.878  -0.423   1.413  1.00  0.00           N  
HETATM   17  C7  UNL     1       3.240  -0.409   1.855  1.00  0.00           C  
HETATM   18  C8  UNL     1       2.390  -1.660   1.948  1.00  0.00           C  
HETATM   19  N7  UNL     1       2.581  -1.067  -1.324  1.00  0.00           N  
HETATM   20  C9  UNL     1       3.894  -0.579  -1.570  1.00  0.00           C  
HETATM   21  C10 UNL     1       2.850  -0.501  -2.627  1.00  0.00           C  
HETATM   22  N8  UNL     1       1.259   1.242  -0.603  1.00  0.00           N  
HETATM   23  H1  UNL     1      -1.459   4.441  -1.846  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.916   2.681  -1.365  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.164   3.411   1.013  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.703   5.155   0.525  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.499  -2.756   1.024  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.111  -3.558   1.413  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.806  -1.009   2.792  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.476  -1.769   3.282  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.516   0.092  -1.852  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.121  -0.849  -0.284  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.446  -2.280  -1.563  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.711  -1.309  -3.105  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.419   0.194   2.768  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.004  -0.440   1.072  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.078  -1.959   2.981  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.627  -2.502   1.267  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.251   0.376  -1.174  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.663  -1.385  -1.700  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.803  -1.212  -3.464  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.433   0.495  -2.879  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6    6   22
CONECT    3    4    5
CONECT    4    5   23   24
CONECT    5   25   26
CONECT    6    7
CONECT    7    8   11   14   14
CONECT    8    9   10
CONECT    9   10   27   28
CONECT   10   29   30
CONECT   11   12   13
CONECT   12   13   31   32
CONECT   13   33   34
CONECT   14   15
CONECT   15   16   19   22   22
CONECT   16   17   18
CONECT   17   18   35   36
CONECT   18   37   38
CONECT   19   20   21
CONECT   20   21   39   40
CONECT   21   41   42
END

HMDB0258354
     RDKit          3D
Pentazirinocyclodiphosphathiazene
 42 47  0  0  0  0  0  0  0  0999 V2000
    1.0047    2.2785    1.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    2.0786    0.4789 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2960    3.5854   -0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.6154   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    4.0734    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    1.1883    0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.3012    0.0702 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1980   -1.4099    1.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -2.6503    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.5923    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.0739   -1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.5439   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -1.3180   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -1.0524   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.2995   -0.2653 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8779   -0.4231    1.4133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -0.4087    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.6596    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.0673   -1.3237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.5788   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -0.5011   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.2416   -0.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    4.4415   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.6810   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    3.4108    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    5.1552    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -2.7558    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -3.5581    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -1.0087    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.7689    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.0924   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.8493   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.2803   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.3092   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.1944    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -0.4402    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.9587    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -2.5016    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.3760   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -1.3852   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.2117   -3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.4953   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  2  0
 22  2  1  0
  5  3  1  0
 10  8  1  0
 13 11  1  0
 18 16  1  0
 21 19  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,3,5,5-Pentazridino-1-thia-2,4,6-triaza-3,5-diphosphorine-1-oxide	HMDB
Pentakis(aziridino)thiatriazadiphosphorine oxide	HMDB
Pentazirino-cyclo-diphosphathiazene	HMDB

Chemical Formula

C₁₀H₂₀N₈OP₂S

Average Molecular Weight

362.33

Monoisotopic Molecular Weight

362.095602466

IUPAC Name

pentakis(aziridin-1-yl)-1lambda6,2,4,6,3lambda5,5lambda5-thiatriazadiphosphinin-1-one

Traditional Name

pentakis(aziridin-1-yl)-1lambda6,2,4,6,3lambda5,5lambda5-thiatriazadiphosphinin-1-one

CAS Registry Number

Not Available

SMILES

O=S1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1

InChI Identifier

InChI=1S/C10H20N8OP2S/c19-22(18-9-10-18)12-20(14-1-2-14,15-3-4-15)11-21(13-22,16-5-6-16)17-7-8-17/h1-10H2

InChI Key

IQMLWPPOVFMTOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Aziridines

Sub Class

Not Available

Direct Parent

Aziridines

Alternative Parents

Substituents

Azacycle
Aziridine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.8	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.78 m³·mol⁻¹	ChemAxon
Polarizability	32.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	163.18	30932474
DeepCCS	[M-H]-	160.822	30932474
DeepCCS	[M-2H]-	194.734	30932474
DeepCCS	[M+Na]+	169.852	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	157.0	32859911
AllCCS	[M+HCOO]-	155.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentazirinocyclodiphosphathiazene	O=S1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1	3768.1	Standard polar	33892256
Pentazirinocyclodiphosphathiazene	O=S1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1	3650.3	Standard non polar	33892256
Pentazirinocyclodiphosphathiazene	O=S1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1	3237.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentazirinocyclodiphosphathiazene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5019000000-69a8928dff1c80ffb00f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentazirinocyclodiphosphathiazene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

65478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72601

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 Pentazirinocyclodiphosphathiazene (HMDB0258354)

MOL for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

3D MOL for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

3D SDF for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

3D-SDF for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

PDB for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

3D PDB for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

SMILES for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

INCHI for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

Structure for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

3D Structure for HMDB0258354 (Pentazirinocyclodiphosphathiazene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra