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Showing Compound D-Sedoheptulose 7-phosphate (FDB022407)

Record Information
Version1.0
Creation date2011-09-21 00:13:32 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022407
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Sedoheptulose 7-phosphate
DescriptionD-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050) Sedoheptulose 7-phosphate was increased in blood from a patient affected with a deficiency of transaldolase (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature.(wikipedia) [HMDB]
CAS Number2646-35-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
D-Sedoheptulose 7-phosphoric acidGenerator
7-(Dihydrogen phosphate) sedoheptuloseHMDB
D-Sedoheptulose-7-pHMDB
D-Sedoheptulose-7-phosphateHMDB
Heptulose-7-phosphateHMDB
Sedoheptulose 7-phosphateHMDB
Sedoheptulose-7-pHMDB
Sedoheptulose-7-phosphateHMDB
7-(Dihydrogen ate) sedoheptuloseHMDB
7-(dihydrogen phosphate) sedoheptulosehmdb
D-Sedoheptulose 7-ateHMDB
D-Sedoheptulose 7-phosphatehmdb
D-Sedoheptulose 7-phosphic acidhmdb
D-Sedoheptulose-7-ateHMDB
d-sedoheptulose-7-phmdb
D-sedoheptulose-7-phosphatehmdb
Heptulose-7-ateHMDB
heptulose-7-phosphatehmdb
Sedoheptulose 7-ateHMDB
sedoheptulose 7-phosphatehmdb
Sedoheptulose-7-ateHMDB
sedoheptulose-7-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility30.7 g/LALOGPS
logP-2.3ALOGPS
logP-3.5ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H15O10P
IUPAC name{[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}phosphonic acid
InChI IdentifierInChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7?/m1/s1
InChI KeyCBIDVWSRUUODHL-QTSLKERKSA-N
Isomeric SMILESOCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Average Molecular Weight290.1618
Monoisotopic Molecular Weight290.040283212
Classification
Description Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Alkyl phosphate
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxide
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Sedoheptulose 7-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05u2-9760000000-23220eac824fb093768eSpectrum
Predicted GC-MSD-Sedoheptulose 7-phosphate, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-4300149000-6fba19ca6cd4460a42b0Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1490000000-d647c8b819afa525ac312016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-6940000000-948baa6c0020169263a32016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-6900000000-f2ead32bc69a7827f2732016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-009i-8790000000-18c40c04e91399064ede2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-b41f9c2b1d3edf3ab8282016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-63453353080e289559332016-09-12View Spectrum
NMRNot Available
ChemSpider ID17216052
ChEMBL IDNot Available
KEGG Compound IDC00281
Pubchem Compound ID22833559
Pubchem Substance IDNot Available
ChEBI ID15721
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01068
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID34485
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDsedoheptulose 7-phosphate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
SedoheptulokinaseSHPKQ9UHJ6
TransaldolaseTALDO1P37837
Pathways
NameSMPDB LinkKEGG Link
Pentose Phosphate PathwaySMP00031 map00030
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference