Record Information
Version1.0
Creation date2015-05-07 19:13:18 UTC
Update date2019-11-26 03:21:44 UTC
Primary IDFDB030421
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-deoxy-D-manno-octulosonate 8-phosphate
Description3-deoxy-d-manno-octulosonate 8-phosphate is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 3-deoxy-d-manno-octulosonate 8-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 3-deoxy-d-manno-octulosonate 8-phosphate can be found in a number of food items such as green zucchini, okra, nopal, and grape, which makes 3-deoxy-d-manno-octulosonate 8-phosphate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility17.1 g/LALOGPS
logP-2.6ALOGPS
logP-3.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.11 m³·mol⁻¹ChemAxon
Polarizability25.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15O11P
IUPAC name(4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid
InChI IdentifierInChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChI KeyRTNBXJBOAIDPME-SHUUEZRQSA-N
Isomeric SMILESO[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
Average Molecular Weight318.1719
Monoisotopic Molecular Weight318.035197834
Classification
Description Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Octose monosaccharide
  • Monosaccharide phosphate
  • Medium-chain keto acid
  • Monoalkyl phosphate
  • Sugar acid
  • Alpha-keto acid
  • Alkyl phosphate
  • Beta-hydroxy ketone
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Keto acid
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0v4i-4589000000-a0dbdc38e7189054c0432019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-9520000000-f4aa6d55907b36b551492019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dm-9400000000-53b3540010db720e7b3b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00os-4901000000-a0d90f1eeb6901c73e622019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-cba540efff9aece0cff82019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3686de00134eedb01c8f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gba-1649000000-301fcfea8fe82ef529712021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9600000000-7b163bc18fc31548da2f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-f92c01da457c5dc15e282021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-3069000000-1bf921f2359673cb81752021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9110000000-025343be14f1a004cfca2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-6c57b702ebcbe8046cd52021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference