You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:04:50 UTC
Update Date2018-05-17 02:53:56 UTC
HMDB IDHMDB0062754
Secondary Accession Numbers
  • HMDB62754
Metabolite Identification
Common NameSedoheptulose 7-phosphate(2-)
DescriptionD-sedoheptulose 7-phosphate is classified as a monosaccharide phosphate. A monosaccharide phosphate are monosaccharides comprising a phosphated group linked to the carbohydrate unit. D-sedoheptulose 7-phosphate is considered a soluble (in water), acidic compound. D-sedoheptulose 7-phosphate may be a unique E.coli metabolite. D-sedoheptulose 7-phosphate is a member of the chemical class known as Heptoses. These are monosaccharides in which the sugar unit is an heptose. D-sedoheptulose 7-phosphate is invovled in lipopolysaccharide biosynthesis, the pentose phosphate pathway (non-oxidative), the biosynthesis of secondary metabolites, the pentose phosphate pathway, and microbial metabolism in diverse environments. Sedoheptulose 7-phosphate is an intermediate in the pentose phosphate pathway. It is formed by transketolase and acted upon by transaldolase.
Structure
Thumb
Synonyms
ValueSource
Sedoheptulose 7-phosphateMeSH
Heptulose-7-phosphateMeSH
Chemical FormulaC7H15O10P
Average Molecular Weight290.1618
Monoisotopic Molecular Weight290.040283212
IUPAC Name[(2,3,4,5,7-pentahydroxy-6-oxoheptyl)oxy]phosphonic acid
Traditional Namesedoheptulose 7-phosphate
CAS Registry NumberNot Available
SMILES
OCC(=O)C(O)C(O)C(O)C(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)
InChI KeyJDTUMPKOJBQPKX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Heptose monosaccharide
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility64.2 g/lALOGPS
LogP-2.04ALOGPS
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area184.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.4 m³·mol⁻¹ChemAxon
Polarizability23.37 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-3590000000-b34117115db1142c20a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-9710000000-f24eb76da4873de6d41fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-b8503ab37c97a6fff189View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-9730000000-02687371ce694d179c1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9200000000-27d52a9bf7e9b234f147View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4a6e471e293da809c157View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05382
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound616
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available