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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2023-02-21 17:18:31 UTC

HMDB ID

HMDB0015503

Secondary Accession Numbers

HMDB15503

Metabolite Identification

Common Name

Antipyrine

Description

Antipyrine, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one	ChEBI
2,3-Dimethyl-1-phenyl-5-pyrazolone	ChEBI
Fenazona	ChEBI
Phenazone	ChEBI
Phenazonum	ChEBI
Analgesine	HMDB
Anodynin	HMDB
Anodynine	HMDB
Antipirin	HMDB
Antipyrin	HMDB
Antipyrinum	HMDB
Azophen	HMDB
Azophenum	HMDB
Fenazone	HMDB
Phenozone	HMDB
Pyramidone	HMDB

Chemical Formula

C₁₁H₁₂N₂O

Average Molecular Weight

188.2258

Monoisotopic Molecular Weight

188.094963016

IUPAC Name

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

Traditional Name

antipyrine

CAS Registry Number

60-80-0

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 Key

VEQOALNAAJBPNY-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
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazolone (CHEBI:31225 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015503)
Membrane (HMDB: HMDB0015503)

Source

Exogenous

Exogenous (HMDB: HMDB0015503)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Antipyrine Action Pathway (PathBank: SMP0000692)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	114 °C	Not Available
Boiling Point	243.00 to 246.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	47.4 g/L	Not Available
LogP	0.38	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	137.849	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000943

Predicted Molecular Properties

Property	Value	Source
Water Solubility	47.4 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.22	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Basic)	0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.42 m³·mol⁻¹	ChemAxon
Polarizability	20.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.113	31661259
DarkChem	[M-H]-	139.96	31661259
DeepCCS	[M+H]+	138.617	30932474
DeepCCS	[M-H]-	136.221	30932474
DeepCCS	[M-2H]-	171.21	30932474
DeepCCS	[M+Na]+	145.669	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.1	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.8	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	142.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6948 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	951.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	294.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	323.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	704.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	223.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	792.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	362.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	207.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antipyrine	CN1N(C(=O)C=C1C)C1=CC=CC=C1	2629.4	Standard polar	33892256
Antipyrine	CN1N(C(=O)C=C1C)C1=CC=CC=C1	1763.6	Standard non polar	33892256
Antipyrine	CN1N(C(=O)C=C1C)C1=CC=CC=C1	1770.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Antipyrine CI-B (Non-derivatized)	splash10-000i-0900000000-1ac29db9e7ca9b1271ed	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Antipyrine EI-B (Non-derivatized)	splash10-0550-9600000000-0c90aa2dd40a0fac3c48	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Antipyrine EI-B (Non-derivatized)	splash10-000i-9600000000-297680e0a5f2e22c7de5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Antipyrine CI-B (Non-derivatized)	splash10-000i-0900000000-1ac29db9e7ca9b1271ed	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Antipyrine EI-B (Non-derivatized)	splash10-0550-9600000000-0c90aa2dd40a0fac3c48	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Antipyrine EI-B (Non-derivatized)	splash10-000i-9600000000-297680e0a5f2e22c7de5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antipyrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-4900000000-83deafb6ee63b89d8830	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antipyrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antipyrine 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 - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-001a-0900000000-94d2c7fe629bedc897b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-ebc5f64904e52ff3d68e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-602baaec0430c9c48fc7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-a3fafbc8e8baf10dba96	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-ad19708445bbe9cd2bff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-052s-2900000000-efb8c895ae384b102f76	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-4900000000-80fc3f4f0ffbc6d8c8bb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-3a2d3f4534b07f6de875	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-dbaaf801a6650b53331b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-0258999e6a4bf7041dea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-4b511d8866a35ece5abd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-0a4s-2900000000-eea7fbb638b6e5146e90	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-4900000000-80478740d36be900a6e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-01q1-0900000000-e6dcb2d1a0ca860186fb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-ae7f87ba95e0fc52493e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-1011-1900000000-a520cee151b2f2b6fcd1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-4fe0a2e33ea5e0c5c876	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-ITFT , positive-QTOF	splash10-01wb-0900000000-1eaec6590298997b716e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Antipyrine LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-65a45a9258dc65cd80a4	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 10V, Positive-QTOF	splash10-000i-0900000000-75738b0061f94adaa1e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 20V, Positive-QTOF	splash10-000i-5900000000-11582ec37210a47ee370	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 40V, Positive-QTOF	splash10-0ki6-9100000000-ad117a2a6d3164d893e8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 10V, Negative-QTOF	splash10-000i-1900000000-442cd4768f9e324094e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 20V, Negative-QTOF	splash10-052r-2900000000-e823309262321fae485c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antipyrine 40V, Negative-QTOF	splash10-0fr6-9200000000-10852cc4dc4bc0e299ac	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Antipyrine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01435	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01435	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01435

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2121

KEGG Compound ID

C13244

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antipyrine

METLIN ID

Not Available

PubChem Compound

2206

PDB ID

Not Available

ChEBI ID

31225

Food Biomarker Ontology

Not Available

VMH ID

ANTIPYRENE

MarkerDB ID

Not Available

Good Scents ID

rw1498571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Showing metabocard for Antipyrine (HMDB0015503)

MOL for HMDB0015503 (Antipyrine)

3D MOL for HMDB0015503 (Antipyrine)

3D SDF for HMDB0015503 (Antipyrine)

3D-SDF for HMDB0015503 (Antipyrine)

PDB for HMDB0015503 (Antipyrine)

3D PDB for HMDB0015503 (Antipyrine)

SMILES for HMDB0015503 (Antipyrine)

INCHI for HMDB0015503 (Antipyrine)

Structure for HMDB0015503 (Antipyrine)

3D Structure for HMDB0015503 (Antipyrine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra