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

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:46:11 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041966
Identification
Common Name3-deoxy-D-manno-octulosonate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Dehydro-3-deoxy-D-octonateChEBI
3-Deoxy-D-manno-2-octulosonateChEBI
3-Deoxy-D-manno-2-octulosonic acidChEBI
3-Deoxy-D-manno-octulosonateChEBI
3-Deoxyoctulosonic acidChEBI
KDOChEBI
KetodeoxyoctonateKegg
2-Dehydro-3-deoxy-D-octonic acidGenerator
3-Deoxy-D-manno-octulosonic acidGenerator
3-DeoxyoctulosonateGenerator
Ketodeoxyoctonic acidGenerator
Keto-3-deoxy-D-manno-octulosonateGenerator
3-Deoxy-D-manno-oct-2-ulopyranosonic acidMeSH
3-Deoxy-manno-oct-2-ulopyranosonic acidMeSH
oligo-alpha(2,8)-3-Deoxy-D-manno-2-octulosonic acidMeSH
kdo Sugar acidMeSH
Chemical FormulaC8H14O8
Average Molecular Mass238.192 g/mol
Monoisotopic Mass238.069 g/mol
CAS Registry NumberNot Available
IUPAC Name(4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoic acid
Traditional Name3-deoxy-D-manno-octulosonate
SMILES[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O
InChI IdentifierInChI=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 KeyKYQCXUMVJGMDNG-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar 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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility64.9 g/LALOGPS
logP-2.5ALOGPS
logP-3ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area155.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.24 m³·mol⁻¹ChemAxon
Polarizability20.91 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-2590000000-c8365537f240bd17c092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9420000000-7c62b05f704b94da4ed3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-074m-9200000000-1f9f181dd8666e848b35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-7920000000-37d0c8b357cc7b9ec55bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9400000000-35aeded87e6a52f7d9d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rf-9300000000-6953cb4ddc486610ea71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-7950000000-446f15944c20db6ad35aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9200000000-b31695a3aea736e88e0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e15cd12fb8544fac2178Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fl9-1960000000-51fe300eedf94aa4af65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-9700000000-ffaef97a55c72fe661fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9100000000-08188961ad90e14c8a7eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304125
FooDB IDFDB030420
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID106511
ChEBI ID32817
PubChem Compound IDNot Available
Kegg Compound IDC01187
YMDB IDNot Available
ECMDB IDECMDB20069
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available