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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:22:39 UTC

Update Date

2021-09-26 22:55:23 UTC

HMDB ID

HMDB0246350

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Aminoantipyrine

Description

4-Aminoantipyrine, also known as 4-AAP or 4-aminophenazone, 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. 4-Aminoantipyrine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Aminoantipyrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminoantipyrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminoantipyrine 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


  Mrv1533004241520272D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246350

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

> <INCHI_KEY>
RLFWWDJHLFCNIJ-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.868823487642306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.33496658466666696

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.0696218784018321

> <JCHEM_POLAR_SURFACE_AREA>
49.57000000000001

> <JCHEM_REFRACTIVITY>
60.04170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoantipyrine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.044  -2.739   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246350
HETATM    1  C1  UNL     1      -3.479  -0.659   0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.179   0.028   0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.958   1.379  -0.001  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.993   2.341  -0.112  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.605   1.532  -0.120  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.067   2.651  -0.367  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.005   0.344   0.063  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.399   0.142   0.007  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.246   0.695   0.936  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.624   0.492   0.875  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.154  -0.277  -0.135  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.327  -0.839  -1.074  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.955  -0.623  -0.992  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.962  -0.527   0.291  1.00  0.00           N  
HETATM   15  C11 UNL     1      -0.740  -1.938   0.541  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.614  -1.469  -0.277  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.294   0.084   0.347  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.543  -1.129   1.487  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.082   3.100   0.575  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.657   2.268  -0.895  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.894   1.308   1.753  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.284   0.945   1.630  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.224  -0.438  -0.187  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.741  -1.456  -1.885  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.365  -1.100  -1.770  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.369  -2.033   1.593  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.664  -2.527   0.436  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.001  -2.294  -0.193  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    4   19   20
CONECT    5    6    6    7
CONECT    7    8   14
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15
CONECT   15   26   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-AAP	ChEBI
4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one	ChEBI
4-Aminoantipyrene	ChEBI
4-Aminophenazone	ChEBI
Aminoantipyrin	ChEBI
Aminoantipyrine	ChEBI
Aminoazophenazone	ChEBI
Aminoazophene	ChEBI
Ampyrone	ChEBI
Metapirazone	ChEBI
Solnapyrin-a	ChEBI
Solvapyrin-a	ChEBI
4 Aminophenazone	HMDB
4 Aminoantipyrine	HMDB
4-Amino-1,5-dimethyl-2-phenyl-3H-pyrazolone	HMDB
4 Amino 1,5 dimethyl 2 phenyl 3H pyrazolone	HMDB

Chemical Formula

C₁₁H₁₃N₃O

Average Molecular Weight

203.245

Monoisotopic Molecular Weight

203.105862051

IUPAC Name

4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

aminoantipyrine

CAS Registry Number

Not Available

SMILES

CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

InChI Key

RLFWWDJHLFCNIJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

primary amino compound (CHEBI:59026 )
pyrazolone (CHEBI:59026 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.84	ALOGPS
logP	0.33	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	0.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.04 m³·mol⁻¹	ChemAxon
Polarizability	21.87 Å³	ChemAxon
Number of Rings	2	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]+	144.996	30932474
DeepCCS	[M-H]-	142.6	30932474
DeepCCS	[M-2H]-	176.035	30932474
DeepCCS	[M+Na]+	150.908	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Aminoantipyrine	CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1	3078.2	Standard polar	33892256
4-Aminoantipyrine	CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1	2019.5	Standard non polar	33892256
4-Aminoantipyrine	CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1	2035.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Aminoantipyrine,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	1955.7	Semi standard non polar	33892256
4-Aminoantipyrine,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	1967.3	Standard non polar	33892256
4-Aminoantipyrine,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2558.0	Standard polar	33892256
4-Aminoantipyrine,2TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2006.3	Semi standard non polar	33892256
4-Aminoantipyrine,2TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2062.8	Standard non polar	33892256
4-Aminoantipyrine,2TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2294.5	Standard polar	33892256
4-Aminoantipyrine,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2201.2	Semi standard non polar	33892256
4-Aminoantipyrine,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2148.9	Standard non polar	33892256
4-Aminoantipyrine,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2687.8	Standard polar	33892256
4-Aminoantipyrine,2TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2477.6	Semi standard non polar	33892256
4-Aminoantipyrine,2TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2422.1	Standard non polar	33892256
4-Aminoantipyrine,2TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=CC=C2)N1C	2519.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminoantipyrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-2910000000-ad48200b77e042c6d56f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminoantipyrine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 30V, Positive-QTOF	splash10-0a4i-9300000000-0875a952bcfc888c1cd9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 30V, Positive-QTOF	splash10-0a4i-9300000000-33b1ef07d0950241017f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 40V, Positive-QTOF	splash10-0a6r-9100000000-f19beb72b809d5e40c37	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 6V, Positive-QTOF	splash10-0udi-1590000000-04f233a564e878c22f83	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 50V, Positive-QTOF	splash10-0a6r-9000000000-69adcd13af07973f2711	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 6V, Positive-QTOF	splash10-0udi-0190000000-44a5e7f96f1696b55ea2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 20V, Positive-QTOF	splash10-0a4i-9700000000-19a243e4dd2df9f1040d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 10V, Positive-QTOF	splash10-0udi-0190000000-228b3e4ac185b60089bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 6V, Positive-QTOF	splash10-0udi-2690000000-b9514b518b209f88ed5f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 50V, Positive-QTOF	splash10-0a6r-9000000000-e6e1ed1727fa7b11eadd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 50V, Positive-QTOF	splash10-0006-0900000000-26d716d31bade9155810	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 6V, Positive-QTOF	splash10-0udi-0290000000-a33bf30d2ee524f1e223	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 10V, Positive-QTOF	splash10-0udi-0190000000-62c7aab9be63d51b68c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 10V, Positive-QTOF	splash10-0udi-2490000000-60125b6dd40f6ad47079	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 6V, Positive-QTOF	splash10-0udi-2490000000-30056e93b26120d4c146	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 30V, Positive-QTOF	splash10-0udi-4490000000-5b873e1ba1c26e92cfa1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 15V, Positive-QTOF	splash10-0udi-0090000000-2fecc44f1b63518a6355	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 45V, Positive-QTOF	splash10-0a4i-9410000000-efeb4bc6cc162c47b095	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminoantipyrine 60V, Positive-QTOF	splash10-0a4i-9300000000-d57c1d27a9f98c91b2d3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 10V, Positive-QTOF	splash10-0udi-1090000000-9d5f3195bea29a71a1d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 20V, Positive-QTOF	splash10-0a4i-9120000000-e8d1776d55ec1051d428	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 40V, Positive-QTOF	splash10-0pb9-9000000000-aaa28254a10bc453e3ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 10V, Negative-QTOF	splash10-00dj-3910000000-7394d23bbd034c47b48c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 20V, Negative-QTOF	splash10-0uka-7910000000-47dba75fd740754148e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminoantipyrine 40V, Negative-QTOF	splash10-0006-9100000000-b31b5a260901db6d8444	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ampyrone

METLIN ID

Not Available

PubChem Compound

2151

PDB ID

Not Available

ChEBI ID

59026

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1198741

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 4-Aminoantipyrine (HMDB0246350)

MOL for HMDB0246350 (4-Aminoantipyrine)

3D MOL for HMDB0246350 (4-Aminoantipyrine)

3D SDF for HMDB0246350 (4-Aminoantipyrine)

3D-SDF for HMDB0246350 (4-Aminoantipyrine)

PDB for HMDB0246350 (4-Aminoantipyrine)

3D PDB for HMDB0246350 (4-Aminoantipyrine)

SMILES for HMDB0246350 (4-Aminoantipyrine)

INCHI for HMDB0246350 (4-Aminoantipyrine)

Structure for HMDB0246350 (4-Aminoantipyrine)

3D Structure for HMDB0246350 (4-Aminoantipyrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra