ContaminantDB: 3-deoxy-D-manno-octulosonate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:46:11 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041966

Identification

Common Name

3-deoxy-D-manno-octulosonate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Dehydro-3-deoxy-D-octonate	ChEBI
3-Deoxy-D-manno-2-octulosonate	ChEBI
3-Deoxy-D-manno-2-octulosonic acid	ChEBI
3-Deoxy-D-manno-octulosonate	ChEBI
3-Deoxyoctulosonic acid	ChEBI
KDO	ChEBI
Ketodeoxyoctonate	Kegg
2-Dehydro-3-deoxy-D-octonic acid	Generator
3-Deoxy-D-manno-octulosonic acid	Generator
3-Deoxyoctulosonate	Generator
Ketodeoxyoctonic acid	Generator
Keto-3-deoxy-D-manno-octulosonate	Generator
3-Deoxy-D-manno-oct-2-ulopyranosonic acid	MeSH
3-Deoxy-manno-oct-2-ulopyranosonic acid	MeSH
oligo-alpha(2,8)-3-Deoxy-D-manno-2-octulosonic acid	MeSH
kdo Sugar acid	MeSH

Chemical Formula

C₈H₁₄O₈

Average Molecular Mass

238.192 g/mol

Monoisotopic Mass

238.069 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

Traditional Name

3-deoxy-D-manno-octulosonate

SMILES

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

InChI Identifier

InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1

InChI Key

KYQCXUMVJGMDNG-SHUUEZRQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Octose monosaccharide
Medium-chain keto acid
Sugar acid
Alpha-keto acid
Beta-hydroxy ketone
Monosaccharide
Keto acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-deoxy-D-manno-octulosonic acid (CHEBI:32817 )

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	64.9 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.24 m³·mol⁻¹	ChemAxon
Polarizability	20.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-2590000000-c8365537f240bd17c092	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-9420000000-7c62b05f704b94da4ed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074m-9200000000-1f9f181dd8666e848b35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002s-7920000000-37d0c8b357cc7b9ec55b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9400000000-35aeded87e6a52f7d9d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06rf-9300000000-6953cb4ddc486610ea71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-7950000000-446f15944c20db6ad35a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-b31695a3aea736e88e0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e15cd12fb8544fac2178	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fl9-1960000000-51fe300eedf94aa4af65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-9700000000-ffaef97a55c72fe661fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fu-9100000000-08188961ad90e14c8a7e	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

HMDB0304125

FooDB ID

FDB030420

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

106511

ChEBI ID

32817

PubChem Compound ID

Not Available

Kegg Compound ID

C01187

YMDB ID

Not Available

ECMDB ID

ECMDB20069

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-deoxy-D-manno-octulosonate (CHEM041966)

Structure for CHEM041966: 3-deoxy-D-manno-octulosonate