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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:22:45 UTC

Update Date

2021-09-26 22:55:23 UTC

HMDB ID

HMDB0246352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Aminobenzamide

Description

4-Aminobenzamide belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on 4-Aminobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminobenzamide 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Para-aminobenzamide	HMDB

Chemical Formula

C₇H₈N₂O

Average Molecular Weight

136.154

Monoisotopic Molecular Weight

136.063662886

IUPAC Name

4-aminobenzamide

Traditional Name

4-aminobenzamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)

InChI Key

QIKYZXDTTPVVAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
Benzamide
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.02	ALOGPS
logP	-0.005	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	15.33	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.84 m³·mol⁻¹	ChemAxon
Polarizability	13.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	132.915	30932474
DeepCCS	[M-H]-	129.707	30932474
DeepCCS	[M-2H]-	166.777	30932474
DeepCCS	[M+Na]+	142.315	30932474
AllCCS	[M+H]+	133.2	32859911
AllCCS	[M+H-H2O]+	128.8	32859911
AllCCS	[M+NH4]+	137.3	32859911
AllCCS	[M+Na]+	138.5	32859911
AllCCS	[M-H]-	126.7	32859911
AllCCS	[M+Na-2H]-	128.6	32859911
AllCCS	[M+HCOO]-	130.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Aminobenzamide	NC(=O)C1=CC=C(N)C=C1	2809.9	Standard polar	33892256
4-Aminobenzamide	NC(=O)C1=CC=C(N)C=C1	1522.0	Standard non polar	33892256
4-Aminobenzamide	NC(=O)C1=CC=C(N)C=C1	1761.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Aminobenzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	1792.7	Semi standard non polar	33892256
4-Aminobenzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	1820.5	Standard non polar	33892256
4-Aminobenzamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	2396.8	Standard polar	33892256
4-Aminobenzamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	1886.0	Semi standard non polar	33892256
4-Aminobenzamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	1851.1	Standard non polar	33892256
4-Aminobenzamide,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	2408.5	Standard polar	33892256
4-Aminobenzamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	1993.2	Semi standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2038.6	Standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C)C=C1	2037.8	Standard polar	33892256
4-Aminobenzamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	1908.8	Semi standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	1883.7	Standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C	2302.8	Standard polar	33892256
4-Aminobenzamide,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C	1941.0	Semi standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C	1952.5	Standard non polar	33892256
4-Aminobenzamide,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C	2280.8	Standard polar	33892256
4-Aminobenzamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	1972.9	Semi standard non polar	33892256
4-Aminobenzamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2022.9	Standard non polar	33892256
4-Aminobenzamide,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	1966.3	Standard polar	33892256
4-Aminobenzamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1996.1	Semi standard non polar	33892256
4-Aminobenzamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	2019.0	Standard non polar	33892256
4-Aminobenzamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1956.0	Standard polar	33892256
4-Aminobenzamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2018.3	Semi standard non polar	33892256
4-Aminobenzamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2073.7	Standard non polar	33892256
4-Aminobenzamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	1861.1	Standard polar	33892256
4-Aminobenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	2013.2	Semi standard non polar	33892256
4-Aminobenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	2005.8	Standard non polar	33892256
4-Aminobenzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N)C=C1	2482.4	Standard polar	33892256
4-Aminobenzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	2141.2	Semi standard non polar	33892256
4-Aminobenzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	2067.2	Standard non polar	33892256
4-Aminobenzamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(C(N)=O)C=C1	2479.2	Standard polar	33892256
4-Aminobenzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2477.4	Semi standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2388.9	Standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	2251.7	Standard polar	33892256
4-Aminobenzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	2304.1	Semi standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	2298.0	Standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N)C=C1)[Si](C)(C)C(C)(C)C	2371.1	Standard polar	33892256
4-Aminobenzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C	2406.6	Semi standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C	2351.6	Standard non polar	33892256
4-Aminobenzamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(N)=O)C=C1)[Si](C)(C)C(C)(C)C	2354.0	Standard polar	33892256
4-Aminobenzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2745.4	Semi standard non polar	33892256
4-Aminobenzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2589.4	Standard non polar	33892256
4-Aminobenzamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2313.5	Standard polar	33892256
4-Aminobenzamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2717.8	Semi standard non polar	33892256
4-Aminobenzamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2600.0	Standard non polar	33892256
4-Aminobenzamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2295.4	Standard polar	33892256
4-Aminobenzamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2927.1	Semi standard non polar	33892256
4-Aminobenzamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2833.4	Standard non polar	33892256
4-Aminobenzamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2303.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminobenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-5900000000-081d3f8d83e5013d35b9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminobenzamide 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-Aminobenzamide 10V, Positive-QTOF	splash10-0079-0900000000-89d1c20861b4ac20203d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 80V, Positive-QTOF	splash10-00dl-4900000000-cb1f9e16b1b77badf59d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 55V, Positive-QTOF	splash10-00di-1900000000-b319f16a7fb078a2e7be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 20V, Positive-QTOF	splash10-00di-0900000000-1dcbc2934de4fd3ebcae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 40V, Positive-QTOF	splash10-00di-0900000000-6a495bfbee36ea14ebda	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOF	splash10-00di-1900000000-7860a92c83f60114c683	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOF	splash10-00di-1900000000-601a922f2262f4824048	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOF	splash10-00di-0900000000-714fc980c9f3832e9772	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 45V, Positive-QTOF	splash10-00di-1900000000-cd0cae52c501c7cf643f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 55V, Positive-QTOF	splash10-00di-0900000000-fd0e8fa28ec7da0c6278	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 90V, Positive-QTOF	splash10-00r6-9400000000-d7770b9ebb29c4152553	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 35V, Positive-QTOF	splash10-00di-0900000000-8e5d17e82c87aaa3b33f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 60V, Positive-QTOF	splash10-00di-3900000000-c9f71ad8e982562c9dfd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOF	splash10-00di-1900000000-96603956089af0365c24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 15V, Positive-QTOF	splash10-00di-1900000000-e4005c0ccee568860490	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 90V, Positive-QTOF	splash10-0007-9100000000-61600bd3c1d07938a3a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 60V, Positive-QTOF	splash10-00di-3900000000-218c196adc2d2f6eb16e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 75V, Positive-QTOF	splash10-00dl-8900000000-6abd083e83d90b49093b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminobenzamide 30V, Positive-QTOF	splash10-00di-1900000000-84ca4b275a5c2169c64b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 10V, Positive-QTOF	splash10-0079-0900000000-cceced04cd50eb0ed9c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 20V, Positive-QTOF	splash10-0006-9600000000-7381e43f5b71580c3cdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 40V, Positive-QTOF	splash10-00kf-9100000000-6906e320c145b59da606	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 10V, Negative-QTOF	splash10-000f-9800000000-8705e9810bdfb4e8abe2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 20V, Negative-QTOF	splash10-0006-9200000000-e8fbb26d5f6ca6da9498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminobenzamide 40V, Negative-QTOF	splash10-0006-9000000000-458935bd146123d8e488	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

68568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76079

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Aminobenzamide (HMDB0246352)

MOL for HMDB0246352 (4-Aminobenzamide)

3D MOL for HMDB0246352 (4-Aminobenzamide)

3D SDF for HMDB0246352 (4-Aminobenzamide)

3D-SDF for HMDB0246352 (4-Aminobenzamide)

PDB for HMDB0246352 (4-Aminobenzamide)

3D PDB for HMDB0246352 (4-Aminobenzamide)

SMILES for HMDB0246352 (4-Aminobenzamide)

INCHI for HMDB0246352 (4-Aminobenzamide)

Structure for HMDB0246352 (4-Aminobenzamide)

3D Structure for HMDB0246352 (4-Aminobenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra