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Showing metabocard for Antipyrine (HMDB0015503)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2023-02-21 17:18:31 UTC
HMDB IDHMDB0015503
Secondary Accession Numbers
  • HMDB15503
Metabolite Identification
Common NameAntipyrine
DescriptionAntipyrine, also known as phenazone or fenazona, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. In humans, antipyrine is involved in the antipyrine action pathway. Antipyrine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Antipyrine.
Structure
Data?1676999911
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015503 (Antipyrine)

1435
  Mrv0541 02231215292D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0015503 (Antipyrine)

HMDB0015503
     RDKit          3D
Antipyrine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7703    0.1437    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.4183   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.2746   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.2304   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.8678   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.3787   -0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.1063   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -0.2290   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.4912   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.4319    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.1032    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    0.1549    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.1010    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.0431    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.8655    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.8833    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.2620   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    1.8656   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.2691   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.7500   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -0.6440    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.0618    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.4112    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.5697    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -1.8368    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.5647    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 13  2  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0015503 (Antipyrine)

1435
  Mrv0541 02231215292D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015503

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N(C(=O)C=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

> <INCHI_KEY>
VEQOALNAAJBPNY-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.2258

> <EXACT_MASS>
188.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.403569601512736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2189718436666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3706652076238215

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
56.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0015503 (Antipyrine)

HMDB0015503
     RDKit          3D
Antipyrine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7703    0.1437    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    0.4183   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    1.2746   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.2304   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.8678   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.3787   -0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.1063   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -0.2290   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.4912   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.4319    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.1032    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    0.1549    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.1010    0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -1.0431    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.8655    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.8833    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.2620   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    1.8656   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.2691   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.7500   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -0.6440    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -0.0618    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063    0.4112    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.5697    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -1.8368    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.5647    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 13  2  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0015503 (Antipyrine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1435                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   0.931   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.791   0.502   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       7.036   1.407   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.561   2.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.791  -1.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.545   1.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.021   2.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.501   0.931   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.466   4.118   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.124  -1.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.457  -1.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.124  -3.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.457  -3.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.791  -4.118   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    5    6                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    7    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    1    2    7                                                  
CONECT    7    4    6                                                       
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5   12                                                       
CONECT   11    5   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0015503 (Antipyrine)

COMPND    HMDB0015503
HETATM    1  C1  UNL     1       3.770   0.144   0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.409   0.418  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.122   1.275  -1.215  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.744   1.230  -1.344  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.051   1.868  -2.184  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.238   0.379  -0.409  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.151   0.106  -0.271  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.949  -0.229  -1.371  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.294  -0.491  -1.228  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.902  -0.432   0.009  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.138  -0.103   1.112  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.797   0.155   0.947  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.260  -0.101   0.288  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.137  -1.043   1.379  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.045   0.866   1.120  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.890  -0.883   0.721  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.509   0.262  -0.486  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.796   1.866  -1.821  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.451  -0.269  -2.329  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.914  -0.750  -2.072  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.962  -0.644   0.085  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.635  -0.062   2.077  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.206   0.411   1.814  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.118  -1.570   1.497  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.391  -1.837   1.174  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.920  -0.565   2.349  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   13
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   14
CONECT   14   24   25   26
END
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SMILES for HMDB0015503 (Antipyrine)

CN1N(C(=O)C=C1C)C1=CC=CC=C1
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INCHI for HMDB0015503 (Antipyrine)

InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-oneChEBI
2,3-Dimethyl-1-phenyl-5-pyrazoloneChEBI
FenazonaChEBI
PhenazoneChEBI
PhenazonumChEBI
AnalgesineHMDB
AnodyninHMDB
AnodynineHMDB
AntipirinHMDB
AntipyrinHMDB
AntipyrinumHMDB
AzophenHMDB
AzophenumHMDB
FenazoneHMDB
PhenozoneHMDB
PyramidoneHMDB
Chemical FormulaC11H12N2O
Average Molecular Weight188.2258
Monoisotopic Molecular Weight188.094963016
IUPAC Name1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Traditional Nameantipyrine
CAS Registry Number60-80-0
SMILES
CN1N(C(=O)C=C1C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyVEQOALNAAJBPNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Monocyclic benzene moiety
  • Pyrazolinone
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point114 °CNot Available
Boiling Point243.00 to 246.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility47.4 g/LNot Available
LogP0.38HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available137.849http://allccs.zhulab.cn/database/detail?ID=AllCCS00000943
Predicted Molecular Properties
PropertyValueSource
Water Solubility47.4 g/LALOGPS
logP1.18ALOGPS
logP1.22ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)0.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability20.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.11331661259
DarkChem[M-H]-139.9631661259
DeepCCS[M+H]+138.61730932474
DeepCCS[M-H]-136.22130932474
DeepCCS[M-2H]-171.2130932474
DeepCCS[M+Na]+145.66930932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+143.632859911
AllCCS[M+Na]+144.832859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AntipyrineCN1N(C(=O)C=C1C)C1=CC=CC=C12629.4Standard polar33892256
AntipyrineCN1N(C(=O)C=C1C)C1=CC=CC=C11763.6Standard non polar33892256
AntipyrineCN1N(C(=O)C=C1C)C1=CC=CC=C11770.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Antipyrine CI-B (Non-derivatized)splash10-000i-0900000000-1ac29db9e7ca9b1271ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Antipyrine EI-B (Non-derivatized)splash10-0550-9600000000-0c90aa2dd40a0fac3c482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Antipyrine EI-B (Non-derivatized)splash10-000i-9600000000-297680e0a5f2e22c7de52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Antipyrine CI-B (Non-derivatized)splash10-000i-0900000000-1ac29db9e7ca9b1271ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Antipyrine EI-B (Non-derivatized)splash10-0550-9600000000-0c90aa2dd40a0fac3c482018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Antipyrine EI-B (Non-derivatized)splash10-000i-9600000000-297680e0a5f2e22c7de52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Antipyrine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ri-4900000000-83deafb6ee63b89d88302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Antipyrine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Antipyrine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-001a-0900000000-94d2c7fe629bedc897b32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-ebc5f64904e52ff3d68e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-602baaec0430c9c48fc72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-a3fafbc8e8baf10dba962017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-ad19708445bbe9cd2bff2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-052s-2900000000-efb8c895ae384b102f762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-0a4i-4900000000-80fc3f4f0ffbc6d8c8bb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-3a2d3f4534b07f6de8752017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-dbaaf801a6650b53331b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-0258999e6a4bf7041dea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-4b511d8866a35ece5abd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-0a4s-2900000000-eea7fbb638b6e5146e902017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-0a4i-4900000000-80478740d36be900a6e72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-01q1-0900000000-e6dcb2d1a0ca860186fb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-ae7f87ba95e0fc52493e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-1011-1900000000-a520cee151b2f2b6fcd12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-4fe0a2e33ea5e0c5c8762017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-01wb-0900000000-1eaec6590298997b716e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-65a45a9258dc65cd80a42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOFsplash10-000i-0900000000-478b62fc9b49f02d00a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOFsplash10-0pea-4900000000-56c25ac15fc6499fff0a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOFsplash10-056r-9700000000-189e518b80900e1831f52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOFsplash10-004i-9300000000-3975b66276ed6889196d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-QFT , positive-QTOFsplash10-000i-0900000000-5e1eb3bf34fe1cf987632017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOFsplash10-0006-0900000000-f8b01a9e69af21118a262017-09-14HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01435 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01435 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01435
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2121
KEGG Compound IDC13244
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAntipyrine
METLIN IDNot Available
PubChem Compound2206
PDB IDNot Available
ChEBI ID31225
Food Biomarker OntologyNot Available
VMH IDANTIPYRENE
MarkerDB IDNot Available
Good Scents IDrw1498571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available