D-Glycero-D-manno-heptose 7-phosphate (PAMDB001609)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001609
Identification
Name: D-Glycero-D-manno-heptose 7-phosphate
Description:D-glycero-D-manno-heptose 7-phosphate is a member of the chemical class known as Hexoses. These are monosaccharides in which the sugar unit is a hexose.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 7-O-Phosphono-D-glycero-D-manno-heptose
  • D-α,β-D-heptose-7-phosphate
  • D-α,β-D-heptose-7-phosphoric acid
  • D-glycero-α,β-D-manno-heptose 7-P
  • D-Glycero-α,β-D-manno-heptose 7-P
  • D-glycero-b-D-manno-Heptose 7-phosphate
  • D-glycero-b-D-manno-Heptose 7-phosphoric acid
  • D-Glycero-beta-D-manno-heptose 7-phosphate
  • D-glycero-beta-D-manno-Heptose 7-phosphoric acid
  • D-glycero-D-heptose 7-P
  • D-Glycero-D-manno-heptose 7-(dihydrogen phosphate)
  • D-glycero-D-manno-Heptose 7-(dihydrogen phosphoric acid)
  • D-Glycero-D-manno-Heptose 7-phosphate
  • D-glycero-D-manno-Heptose 7-phosphoric acid
  • D-glycero-β-D-manno-Heptose 7-phosphate
  • D-glycero-β-D-manno-Heptose 7-phosphoric acid
Chemical Formula: C7H15O10P
Average Molecular Weight: 290.1618
Monoisotopic Molecular Weight: 290.040283212
InChI Key: SDADNVAZGVDAIM-NNPWBXLPSA-N
InChI:InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1
CAS number: Not Available
IUPAC Name:[(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]phosphonic acid
Traditional IUPAC Name: (2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxyphosphonic acid
SMILES:O[C@H](COP(O)(O)=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom Organic compounds
Super ClassOrganophosphorus compounds
Class Organic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct Parent Monoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Oxane
  • Organic phosphate
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility34.6 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.7ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.76 m3·mol-1ChemAxon
Polarizability23.48 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
D-Sedoheptulose 7-phosphate > D-Glycero-D-manno-heptose 7-phosphate
Sedoheptulose 7-phosphate + D-Sedoheptulose 7-phosphate <> D-Glycero-D-manno-heptose 7-phosphate
D-Glycero-D-manno-heptose 7-phosphate + Adenosine triphosphate > Hydrogen ion + D-Glycero-D-manno-heptose 1,7-bisphosphate + ADP
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0590000000-cf0166b257c357e9aa63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-3930000000-f725c6f86f5714882ac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053v-9800000000-8a27746c98e1348cfec4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-7970000000-13f2194aaea0b3fc5fb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-5a8f6f13adfc10b3b849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7c9b227cb839ef2fe8a5View in MoNA
References
References:
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID28723
HMDB IDNot Available
Pubchem Compound ID46878526
Kegg IDC19882
ChemSpider ID21377859
Wikipedia IDNot Available
BioCyc IDD-ALPHABETA-D-HEPTOSE-7-PHOSPHATE
EcoCyc IDD-ALPHABETA-D-HEPTOSE-7-PHOSPHATE