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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:12:57 UTC

Update Date

2021-09-26 22:56:44 UTC

HMDB ID

HMDB0247204

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Allantoxanamide

Description

Allantoxanamide, also known as oxonamide, belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review a small amount of articles have been published on Allantoxanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allantoxanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allantoxanamide 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 Stereo Labels

Synonyms

Value	Source
2,4-Dihydroxy-6-carboxamide-1,3,5-triazine	HMDB
Oxonamide	HMDB

Chemical Formula

C₄H₄N₄O₃

Average Molecular Weight

156.101

Monoisotopic Molecular Weight

156.028340005

IUPAC Name

4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxamide

Traditional Name

4,6-dioxo-1,5-dihydro-1,3,5-triazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=NC(=O)NC(=O)N1

InChI Identifier

InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)

InChI Key

HJXJVORILFDIOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Triazinone
Triazine
1,3,5-triazine
Heteroaromatic compound
Urea
Primary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.7	ALOGPS
logP	-2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.53 m³·mol⁻¹	ChemAxon
Polarizability	12.29 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]+	130.485	30932474
DeepCCS	[M-H]-	127.119	30932474
DeepCCS	[M-2H]-	164.224	30932474
DeepCCS	[M+Na]+	139.423	30932474
AllCCS	[M+H]+	134.4	32859911
AllCCS	[M+H-H2O]+	130.1	32859911
AllCCS	[M+NH4]+	138.5	32859911
AllCCS	[M+Na]+	139.6	32859911
AllCCS	[M-H]-	125.3	32859911
AllCCS	[M+Na-2H]-	126.8	32859911
AllCCS	[M+HCOO]-	128.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allantoxanamide	NC(=O)C1=NC(=O)NC(=O)N1	2627.6	Standard polar	33892256
Allantoxanamide	NC(=O)C1=NC(=O)NC(=O)N1	1527.5	Standard non polar	33892256
Allantoxanamide	NC(=O)C1=NC(=O)NC(=O)N1	1936.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allantoxanamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	1782.9	Semi standard non polar	33892256
Allantoxanamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	1847.3	Standard non polar	33892256
Allantoxanamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	3331.1	Standard polar	33892256
Allantoxanamide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	1789.3	Semi standard non polar	33892256
Allantoxanamide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	1888.8	Standard non polar	33892256
Allantoxanamide,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	3414.0	Standard polar	33892256
Allantoxanamide,1TMS,isomer #3	C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	1758.9	Semi standard non polar	33892256
Allantoxanamide,1TMS,isomer #3	C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	1795.6	Standard non polar	33892256
Allantoxanamide,1TMS,isomer #3	C[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	3244.2	Standard polar	33892256
Allantoxanamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	1833.4	Semi standard non polar	33892256
Allantoxanamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	1969.9	Standard non polar	33892256
Allantoxanamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C	2898.8	Standard polar	33892256
Allantoxanamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1	1863.2	Semi standard non polar	33892256
Allantoxanamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1	2054.3	Standard non polar	33892256
Allantoxanamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1	3107.0	Standard polar	33892256
Allantoxanamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C	1815.6	Semi standard non polar	33892256
Allantoxanamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C	2023.6	Standard non polar	33892256
Allantoxanamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C	2942.1	Standard polar	33892256
Allantoxanamide,2TMS,isomer #4	C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O	1827.7	Semi standard non polar	33892256
Allantoxanamide,2TMS,isomer #4	C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O	1937.6	Standard non polar	33892256
Allantoxanamide,2TMS,isomer #4	C[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C)C1=O	2991.5	Standard polar	33892256
Allantoxanamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	1899.5	Semi standard non polar	33892256
Allantoxanamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	2111.0	Standard non polar	33892256
Allantoxanamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C	2460.8	Standard polar	33892256
Allantoxanamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	1910.7	Semi standard non polar	33892256
Allantoxanamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2085.0	Standard non polar	33892256
Allantoxanamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2426.8	Standard polar	33892256
Allantoxanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1892.9	Semi standard non polar	33892256
Allantoxanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2083.3	Standard non polar	33892256
Allantoxanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2714.3	Standard polar	33892256
Allantoxanamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2018.2	Semi standard non polar	33892256
Allantoxanamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2162.5	Standard non polar	33892256
Allantoxanamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2221.4	Standard polar	33892256
Allantoxanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	2014.3	Semi standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	2077.7	Standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)[NH]1	3383.9	Standard polar	33892256
Allantoxanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	2003.2	Semi standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	2086.0	Standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N=C(C(N)=O)[NH]C1=O	3378.5	Standard polar	33892256
Allantoxanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	2024.5	Semi standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	2045.4	Standard non polar	33892256
Allantoxanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)[NH]C1=O	3230.3	Standard polar	33892256
Allantoxanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2233.1	Semi standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2380.9	Standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2900.3	Standard polar	33892256
Allantoxanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2253.0	Semi standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	2407.9	Standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1	3131.3	Standard polar	33892256
Allantoxanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2254.9	Semi standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2404.1	Standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C	2950.8	Standard polar	33892256
Allantoxanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2265.6	Semi standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2367.9	Standard non polar	33892256
Allantoxanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(N)=O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2972.1	Standard polar	33892256
Allantoxanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2500.1	Semi standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2670.8	Standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2641.8	Standard polar	33892256
Allantoxanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2533.8	Semi standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2667.8	Standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2614.6	Standard polar	33892256
Allantoxanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2481.2	Semi standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2647.6	Standard non polar	33892256
Allantoxanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2842.4	Standard polar	33892256
Allantoxanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.6	Semi standard non polar	33892256
Allantoxanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.0	Standard non polar	33892256
Allantoxanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2613.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allantoxanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rf-4900000000-3a6e195fd79f9f2d5efe	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allantoxanamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 10V, Positive-QTOF	splash10-0a4l-0900000000-41ae822637ba804a49d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 20V, Positive-QTOF	splash10-06r6-3900000000-1bd05555c912ca55aee5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 40V, Positive-QTOF	splash10-014l-9000000000-6b7dfde56fb6c6c12195	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 10V, Negative-QTOF	splash10-08fr-1900000000-435849abbc84dce86380	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 20V, Negative-QTOF	splash10-0006-9200000000-10c0d0401f63c3ac0aa7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allantoxanamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	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

163624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188244

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 Allantoxanamide (HMDB0247204)

MOL for HMDB0247204 (Allantoxanamide)

3D MOL for HMDB0247204 (Allantoxanamide)

3D SDF for HMDB0247204 (Allantoxanamide)

3D-SDF for HMDB0247204 (Allantoxanamide)

PDB for HMDB0247204 (Allantoxanamide)

3D PDB for HMDB0247204 (Allantoxanamide)

SMILES for HMDB0247204 (Allantoxanamide)

INCHI for HMDB0247204 (Allantoxanamide)

Structure for HMDB0247204 (Allantoxanamide)

3D Structure for HMDB0247204 (Allantoxanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra