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Showing metabocard for (Carbamoylamino)peroxyurea (HMDB0257890)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:01:58 UTC
Update Date2021-09-26 23:14:30 UTC
HMDB IDHMDB0257890
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Carbamoylamino)peroxyurea
Description(Carbamoylamino)peroxyurea belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on (Carbamoylamino)peroxyurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (carbamoylamino)peroxyurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Carbamoylamino)peroxyurea 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257890 ((Carbamoylamino)peroxyurea)

  Mrv1652309112121022D          

 14 13  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0257890 ((Carbamoylamino)peroxyurea)

HMDB0257890
     RDKit          3D
(Carbamoylamino)peroxyurea
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.2511   -0.1061    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.7192   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.7921    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.0949   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4758   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.9477   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    1.6191   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.9429   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.5035   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.4041    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.0413    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -0.7054    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    0.0775    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.5364    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    0.3515    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.0507    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.1636   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.8865    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.2971    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.5225   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    2.1477   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.6768   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.0673   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.4199    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7653    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.1516    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -1.6164    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.0664   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0257890 ((Carbamoylamino)peroxyurea)

  Mrv1652309112121022D          

 14 13  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257890

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCC(=O)OCCOC(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-4H,1-2,5-8H2

> <INCHI_KEY>
BZUFKMXELVWQIR-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.674389109426155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(but-3-enoyloxy)ethyl but-3-enoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.355804791333333

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.783383714705818

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
51.40060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(but-3-enoyloxy)ethyl but-3-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257890 ((Carbamoylamino)peroxyurea)

HMDB0257890
     RDKit          3D
(Carbamoylamino)peroxyurea
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.2511   -0.1061    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.7192   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.7921    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.0949   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4758   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    0.9477   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    1.6191   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.9429   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.5035   -0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.4041    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -1.0413    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -0.7054    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    0.0775    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -0.5364    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0646    0.3515    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.0507    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.1636   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.8865    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.2971    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    2.5225   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    2.1477   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.6768   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.0673   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -0.4199    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7653    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.1516    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -1.6164    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    0.0664   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
M  END
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PDB for HMDB0257890 ((Carbamoylamino)peroxyurea)

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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.907   5.335   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0257890 ((Carbamoylamino)peroxyurea)

COMPND    HMDB0257890
HETATM    1  C1  UNL     1      -5.251  -0.106   0.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.282  -0.719  -0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.887  -0.792   0.544  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.032  -0.095  -0.454  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.097  -0.476  -1.647  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.171   0.948  -0.153  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.361   1.619  -1.040  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.791   0.943  -1.672  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.780   0.503  -0.823  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.718  -0.404   0.146  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.708  -1.041   0.452  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.954  -0.705   0.956  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.124   0.078   0.492  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.218  -0.536   0.063  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.065   0.352   1.581  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.266  -0.051   0.196  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.505  -1.164  -0.993  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.620  -1.886   0.614  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.909  -0.297   1.531  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.037   2.522  -0.460  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.960   2.148  -1.856  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.281   1.677  -2.382  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.488   0.067  -2.308  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.687  -0.420   1.995  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.192  -1.765   0.906  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.079   1.152   0.504  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.300  -1.616   0.036  1.00  0.00           H  
HETATM   28  H14 UNL     1       6.049   0.066  -0.267  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   24   25
CONECT   13   14   14   26
CONECT   14   27   28
END
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SMILES for HMDB0257890 ((Carbamoylamino)peroxyurea)

C=CCC(=O)OCCOC(=O)CC=C
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INCHI for HMDB0257890 ((Carbamoylamino)peroxyurea)

InChI=1S/C10H14O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-4H,1-2,5-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(But-3-enoyloxy)ethyl but-3-enoic acidHMDB
Chemical FormulaC10H14O4
Average Molecular Weight198.218
Monoisotopic Molecular Weight198.089208931
IUPAC Name2-(but-3-enoyloxy)ethyl but-3-enoate
Traditional Name2-(but-3-enoyloxy)ethyl but-3-enoate
CAS Registry NumberNot Available
SMILES
C=CCC(=O)OCCOC(=O)CC=C
InChI Identifier
InChI=1S/C10H14O4/c1-3-5-9(11)13-7-8-14-10(12)6-4-2/h3-4H,1-2,5-8H2
InChI KeyBZUFKMXELVWQIR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Carbamoylamino)peroxyurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-6d2841944393824e82042021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Carbamoylamino)peroxyurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10605781
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21862929
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]