P. aeruginosa Metabolome Database: 7,8-diaminopelargonate (PAMDB110143)

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

PAMDB110143

Identification

Name:

7,8-diaminopelargonate

Description:

Conjugate acid of 7,8-diaminononanoic acid.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

7,8-diaminononanoate
DAPA

Chemical Formula:

C₉H₂₁N₂O₂

Average Molecular Weight:

189.28

Monoisotopic Molecular Weight:

190.1681279608

InChI Key:

KCEGBPIYGIWCDH-UHFFFAOYSA-O

InChI:

InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1

CAS number:

Not Available

IUPAC Name:

7,8-diammoniononanoate

Traditional IUPAC Name:

Not Available

SMILES:

CC(C(CCCCCC([O-])=O)[N+])[N+]

Chemical Taxonomy

Taxonomy Description

Not Available

Kingdom

Not Available

Super Class

Not Available

Class

Not Available

Sub Class

Not Available

Direct Parent

Not Available

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
3D Conformer	25245451	PubChem
Molecular Weight	189.279 g/mol	PubChem
XLogP3-AA	-1.7	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	6	PubChem
Exact Mass	189.16 g/mol	PubChem
Monoisotopic Mass	189.16 g/mol	PubChem
Topological Polar Surface Area	95.4 A^2	PubChem
Heavy Atom Count	13	PubChem
Formal Charge	1	PubChem
Complexity	145	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	2	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

biotin biosynthesis IIBIOTIN-SYNTHESIS-II-PWY
biotin biosynthesis from 8-amino-7-oxononanoate IPWY0-1507

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
ChEBI	58500
IAF1260	36673
KEGG	C01037
PubChem	25245451

7,8-diaminopelargonate (PAMDB110143)

Structure for 7,8-diaminopelargonate (PAMDB110143)