ContaminantDB: N-Succinyl-2-amino-6-ketopimelate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 00:30:34 UTC

Update Date

2016-11-09 01:22:19 UTC

Accession Number

CHEM040746

Identification

Common Name

N-Succinyl-2-amino-6-ketopimelate

Class

Small Molecule

Description

A tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Succinyl-2-amino-6-oxo-L-pimelic acid	ChEBI
N-Succinyl-epsilon-keto-L-aminopimelic acid	ChEBI
N-Succinyl-L-2-amino-6-oxoheptanedioate	Kegg
N-Succinyl-L-2-amino-6-oxopimelate	Kegg
(S)-2-(Succinylamino)-6-oxoheptanedioate	Kegg
N-Succinyl-2-amino-6-oxo-L-pimelate	Generator
N-Succinyl-epsilon-keto-L-aminopimelate	Generator
N-Succinyl-L-2-amino-6-oxoheptanedioic acid	Generator
N-Succinyl-L-2-amino-6-oxopimelic acid	Generator
(S)-2-(Succinylamino)-6-oxoheptanedioic acid	Generator
N-Succinyl-2-amino-6-ketopimelic acid	Generator
(2S)-2-(3-carboxypropanamido)-6-Oxoheptanedioate	HMDB
(2S)-2-(3-carboxypropanamido)-6-Oxoheptanedioic acid	HMDB
L-2-succinylamino-6-Oxoheptanedioate	HMDB
L-2-succinylamino-6-Oxoheptanedioic acid	HMDB
N-Succinyl-2-L-amino-6-oxoheptanedioate	HMDB
N-Succinyl-2-L-amino-6-oxoheptanedioic acid	HMDB
Succinyl-epsilon-keto-alpha-aminopimelate	HMDB

Chemical Formula

C₁₁H₁₅NO₈

Average Molecular Mass

289.239 g/mol

Monoisotopic Mass

289.080 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

Traditional Name

(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid

SMILES

OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

InChI Key

SDVXSCSNVVZWDD-LURJTMIESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Tricarboxylic acid or derivatives
Alpha-keto acid
Fatty amide
Keto acid
Fatty acyl
N-acyl-amine
Alpha-hydroxy ketone
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:35266 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-0.55	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.57 m³·mol⁻¹	ChemAxon
Polarizability	25.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9880000000-0f0ff4f7e373c0b3162c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00du-9408600000-fd466a0230c24aa5db92	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fkc-0290000000-2cf1a6c8c873c44c176a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fdo-1970000000-e6da5433a70177935ddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i3-7900000000-a6e1749a519577b39b0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-007c-0190000000-cfcf85c3db41c68abca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-009g-1590000000-73abaab210b9727b9f16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-5910000000-b01ea1042bed0446bc1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0790000000-d2b9c6f92d7b00453793	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-4930000000-f2f2e3269f8edd762cf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9700000000-787d11c10df4c3cb6d65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0590000000-2961efd3a4f8e021c893	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002g-0960000000-6adfe9927596ba357d75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-70678263ddcfe89f4fb6	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0012266

FooDB ID

FDB028904

Phenol Explorer ID

Not Available

KNApSAcK ID

C00007598

BiGG ID

Not Available

BioCyc ID

N-SUCCINYL-2-AMINO-6-KETOPIMELATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB12266

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-Succinyl-2-amino-6-ketopimelate (CHEM040746)

Structure for CHEM040746: N-Succinyl-2-amino-6-ketopimelate