Showing Compound Card for Sedoheptulose 1,7-bisphosphate (CDB005250)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
Record Information
Version1.0
Created at2020-04-17 19:24:22 UTC
Updated at2020-11-18 16:39:36 UTC
CannabisDB IDCDB005250
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameSedoheptulose 1,7-bisphosphate
DescriptionSedoheptulose 1,7-bisphosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Sedoheptulose 1,7-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are monosaccharides comprising a phosphated group linked tot he carbohydrate unit. Sedoheptulose 1,7-bisphosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
altro-Heptulose 1,7-biphosphateChEBI, HMDB
D-altro-Heptulose 1,7-biphosphateChEBI, KEGG
D-Sedoheptulose 1,7-bisphosphateChEBI, KEGG
altro-Heptulose 1,7-biphosphoric acidGenerator, HMDB
Sedoheptulose 1,7-bisphosphoric acidGenerator
D-altro-Heptulose 1,7-biphosphoric acidGenerator
D-Sedoheptulose 1,7-bisphosphoric acidGenerator
altro Heptulose 1,7-BisphosphateMeSH
D-Sedoheptulose 1,7-diphosphateHMDB
D-altro-Heptulose 1,7-bisphosphateHMDB
Sedoheptulose 1,7-bisphosphateHMDB
Chemical FormulaC7H16O13P2
Average Molecular Weight370.14
Monoisotopic Molecular Weight370.0066
IUPAC Name{[(3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonooxy)heptyl]oxy}phosphonic acid
Traditional Namesedoheptulose 1,7-bisphosphate
CAS Registry Number815-91-8
SMILES
O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChI KeyOKHXOUGRECCASI-SHUUEZRQSA-N
Chemical Taxonomy
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
  • Heptose monosaccharide
  • Monosaccharide phosphate
  • Glycerone 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
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.5ALOGPS
logP-4.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area231.51 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity65.27 m³·mol⁻¹ChemAxon
Polarizability28.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSedoheptulose 1,7-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9812000000-89e1f3c83fa5fb790408Spectrum
Predicted GC-MSSedoheptulose 1,7-bisphosphate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0077-6924026000-72068c6e0e0bd236a3c3Spectrum
Predicted GC-MSSedoheptulose 1,7-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSedoheptulose 1,7-bisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1449000000-bdc810a6f38e6acfa2672016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-4911000000-75c70e044d501546322d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000e-9800000000-37ddc2ef1990d4acc39b2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00os-6922000000-b6f948267750931218e42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-0e8dfa987ccac2c508172016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f5325e6f93a21599e5cf2016-09-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Fructose-bisphosphate aldolase AALDOA16p11.2P04075 details
Fructose-bisphosphate aldolase CALDOC17cen-q12P09972 details
Fructose-bisphosphate aldolase BALDOB9q21.3-q22.2P05062 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0060274
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID144412
KEGG Compound IDC00447
BioCyc IDD-SEDOHEPTULOSE-1-7-P2
BiGG IDNot Available
Wikipedia LinkSedoheptulose-bisphosphatase
METLIN IDNot Available
PubChem Compound164735
PDB IDNot Available
ChEBI ID17969
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Fructose-bisphosphate aldolase A
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
Gene Name:
ALDOA
Uniprot ID:
P04075
Molecular weight:
39419.675
Enzyme Details
2. Fructose-bisphosphate aldolase C
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Not Available
Gene Name:
ALDOC
Uniprot ID:
P09972
Molecular weight:
39455.505
Enzyme Details
3. Fructose-bisphosphate aldolase B
General function:
Involved in fructose-bisphosphate aldolase activity
Specific function:
Not Available
Gene Name:
ALDOB
Uniprot ID:
P05062
Molecular weight:
39472.715