P. aeruginosa Metabolome Database: <i>N</i>-succinyl-L,L-2,6-diaminopimelate (PAMDB110126)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB110126

Identification

Name:

N-succinyl-L,L-2,6-diaminopimelate

Description:

Dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

N-succinyl-L-2,6-diaminoheptanedioate
N-succinyl-LL-2,6-diaminoheptanedioate
L,L-SDAP

Chemical Formula:

C₁₁H₁₆N₂O₇

Average Molecular Weight:

288.26

Monoisotopic Molecular Weight:

291.119225975

InChI Key:

GLXUWZBUPATPBR-BQBZGAKWSA-L

InChI:

InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1

CAS number:

26605-36-7

IUPAC Name:

(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate

Traditional IUPAC Name:

(6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid

SMILES:

C(CC([N+])C(=O)[O-])CC(NC(CCC([O-])=O)=O)C([O-])=O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of chemical entities 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

Chemical entities

Super Class

Organic compounds

Class

Organic acids and derivatives

Sub Class

Carboxylic acids and derivatives

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Alpha-amino acid
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Solid

Charge:

-2

Melting point:

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	5.8 mg/mL	ALOGPS
logP	-3.1	ALOGPS
logP	-3.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.98 m³·mol^-1	ChemAxon
Polarizability	27.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

superpathway of L-lysine, L-threonine and L-methionine biosynthesis IP4-PWY
L-lysine biosynthesis IDAPLYSINESYN-PWY

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fs-0290000000-94b59924e5c6f873d3e9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1960000000-f57f28932db38b283c8c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054k-7900000000-66284b4cc1812fbb9f0c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0190000000-fa97ecde1f805141dc72	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00g1-1490000000-777a3c340c9bca9df3ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-9800000000-f1025c9e017254c3c356	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	26605-36-7
ChEBI	58087
HMDB	HMDB12267
IAF1260	43785
KEGG	C04421
PubChem	25245299

N-succinyl-L,L-2,6-diaminopimelate (PAMDB110126)

Structure for N-succinyl-L,L-2,6-diaminopimelate (PAMDB110126)