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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:10:02 UTC

Update Date

2022-09-22 17:44:27 UTC

HMDB ID

HMDB0258539

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Succinamide

Description

Succinamide belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, succinamide is considered to be a fatty amide. Based on a literature review very few articles have been published on Succinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Succinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Succinamide 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

Not Available

Chemical Formula

C₄H₈N₂O₂

Average Molecular Weight

116.12

Monoisotopic Molecular Weight

116.058577506

IUPAC Name

butanediamide

Traditional Name

succinamide

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(N)=O

InChI Identifier

InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)

InChI Key

SNCZNSNPXMPCGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.9	ALOGPS
logP	-2	ChemAxon
logS	0.22	ALOGPS
pKa (Strongest Acidic)	15.87	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.18 m³·mol⁻¹	ChemAxon
Polarizability	10.96 Å³	ChemAxon
Number of Rings	0	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]+	128.794	30932474
DeepCCS	[M-H]-	126.763	30932474
DeepCCS	[M-2H]-	162.359	30932474
DeepCCS	[M+Na]+	136.82	30932474
AllCCS	[M+H]+	127.6	32859911
AllCCS	[M+H-H2O]+	123.4	32859911
AllCCS	[M+NH4]+	131.5	32859911
AllCCS	[M+Na]+	132.7	32859911
AllCCS	[M-H]-	123.2	32859911
AllCCS	[M+Na-2H]-	126.4	32859911
AllCCS	[M+HCOO]-	130.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinamide	NC(=O)CCC(N)=O	1775.3	Standard polar	33892256
Succinamide	NC(=O)CCC(N)=O	1253.6	Standard non polar	33892256
Succinamide	NC(=O)CCC(N)=O	1496.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Succinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(N)=O	1469.2	Semi standard non polar	33892256
Succinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(N)=O	1482.8	Standard non polar	33892256
Succinamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(N)=O	2505.5	Standard polar	33892256
Succinamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C	1589.1	Semi standard non polar	33892256
Succinamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C	1635.8	Standard non polar	33892256
Succinamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C	1994.0	Standard polar	33892256
Succinamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C	1653.0	Semi standard non polar	33892256
Succinamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C	1617.4	Standard non polar	33892256
Succinamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C	2404.1	Standard polar	33892256
Succinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1711.2	Semi standard non polar	33892256
Succinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1660.2	Standard non polar	33892256
Succinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1822.9	Standard polar	33892256
Succinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1790.8	Semi standard non polar	33892256
Succinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1743.5	Standard non polar	33892256
Succinamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1729.5	Standard polar	33892256
Succinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(N)=O	1711.3	Semi standard non polar	33892256
Succinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(N)=O	1681.7	Standard non polar	33892256
Succinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(N)=O	2547.2	Standard polar	33892256
Succinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C(C)(C)C	2040.8	Semi standard non polar	33892256
Succinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C(C)(C)C	1981.5	Standard non polar	33892256
Succinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N[Si](C)(C)C(C)(C)C	2070.3	Standard polar	33892256
Succinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C(C)(C)C	2073.4	Semi standard non polar	33892256
Succinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C(C)(C)C	2012.0	Standard non polar	33892256
Succinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)=O)[Si](C)(C)C(C)(C)C	2330.2	Standard polar	33892256
Succinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2338.5	Semi standard non polar	33892256
Succinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2256.4	Standard non polar	33892256
Succinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2113.7	Standard polar	33892256
Succinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2631.0	Semi standard non polar	33892256
Succinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2534.0	Standard non polar	33892256
Succinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2155.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Succinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-9300000000-2a07cb80a1e6155d6150	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinamide 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 - Succinamide 10V, Positive-QTOF	splash10-014i-3900000000-89d8c6b66b681c4ae0a8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinamide 20V, Positive-QTOF	splash10-0ue9-9400000000-7a2464c1916e9ff93292	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinamide 40V, Positive-QTOF	splash10-0kmi-9000000000-9afdb40052103e6deaa6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinamide 10V, Negative-QTOF	splash10-014i-2900000000-6090e42e5e697ffe7563	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinamide 20V, Negative-QTOF	splash10-014l-9600000000-9be629358f108a21ce09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinamide 40V, Negative-QTOF	splash10-0006-9000000000-7c52fbd6aa3e8fadc86a	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

7745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Succinamide (HMDB0258539)

MOL for HMDB0258539 (Succinamide)

3D MOL for HMDB0258539 (Succinamide)

3D SDF for HMDB0258539 (Succinamide)

3D-SDF for HMDB0258539 (Succinamide)

PDB for HMDB0258539 (Succinamide)

3D PDB for HMDB0258539 (Succinamide)

SMILES for HMDB0258539 (Succinamide)

INCHI for HMDB0258539 (Succinamide)

Structure for HMDB0258539 (Succinamide)

3D Structure for HMDB0258539 (Succinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra