ECMDB: 3-Oxoacyl-[acyl-carrier protein] (ECMDB23862) (M2MDB005464)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

Record Information

Version

2.0

Creation Date

2015-06-08 15:09:31 -0600

Update Date

2015-08-05 16:22:05 -0600

Secondary Accession Numbers

ECMDB23862

Identification

Name:

3-Oxoacyl-[acyl-carrier protein]

Description

An acyl-[acyl-carrier protein] where the acyl group is substituted at position 3 by an oxo group

Structure

MOL SDF PDB SMILES InChI

Synonyms:

2-dehydro-3-Deoxy-L-arabinonate
2-dehydro-3-Deoxy-L-arabinonic acid
2-dehydro-3-Deoxy-L-pentonate
2-dehydro-3-Deoxy-L-pentonic acid
3-Deoxy-L-glycero-pentulosonate
3-Deoxy-L-glycero-pentulosonic acid

Chemical Formula:

C₅H₈O₅

Weight:

Average: 148.114
Monoisotopic: 148.037173358

InChI Key:

UQIGQRSJIKIPKZ-GSVOUGTGSA-N

InChI:

InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1

CAS number:

Not Available

IUPAC Name:

(4R)-4,5-dihydroxy-2-oxopentanoic acid

Traditional IUPAC Name:

3-deoxy-L-pent-2-ulosonic acid

SMILES:

OC[C@H](O)CC(=O)C(O)=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Short-chain keto acids and derivatives

Direct Parent

Short-chain keto acids and derivatives

Alternative Parents

Substituents

Short-chain keto acid
Alpha-keto acid
Beta-hydroxy ketone
Alpha-hydroxy ketone
1,2-diol
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:17647 )
ketoaldonic acid (CHEBI:17647 )
pentonic acid (CHEBI:17647 )

Physical Properties

State:

Not Available

Charge:

-1

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	205 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.1	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.35 m³·mol⁻¹	ChemAxon
Polarizability	12.85 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:

Cytoplasm

Reactions:

Acyl-[acyl-carrier protein] + Malonyl-[acyl-carrier protein] <> 3-Oxoacyl-[acyl-carrier protein] + Carbon dioxide + Acyl-carrier protein
(3R)-3-Hydroxyacyl-[acyl-carrier protein] + NADP <> 3-Oxoacyl-[acyl-carrier protein] + NADPH + Hydrogen ion

SMPDB Pathways:

Biotin metabolism	PW000762
Fatty acid biosynthesis	PW000900

KEGG Pathways:

Biosynthesis of unsaturated fatty acids ec01040
Biotin metabolism ec00780
Fatty acid biosynthesis ec00061
Metabolic pathways eco01100

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-2900000000-00c330a2f4227a78d7a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-9800000000-50da0cf4865e909491db	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-9100000000-c9886a2e07f57b785205	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-4900000000-c1ba60eb54d29897d6ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmr-9500000000-3ee6bbb7aed126ba8bf4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00du-9000000000-82183537f0d98bf8ea33	View in MoNA
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17647
HMDB ID	Not Available
Pubchem Compound ID	192781
Kegg ID	C00685
ChemSpider ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

3-Oxoacyl-[acyl-carrier protein] (ECMDB23862) (M2MDB005464)

Structure for #<Compound:0xa74ea5b4>