Showing Compound Card for 1-Deoxy-D-xylulose 5-phosphate (CDB005317)

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Record Information
Version1.0
Created at2020-04-17 19:31:05 UTC
Updated at2020-11-18 16:39:43 UTC
CannabisDB IDCDB005317
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Deoxy-D-xylulose 5-phosphate
Description1-Deoxy-D-xylulose 5-phosphate, also known as D-1-deoxyxylulose-5-p or DOXP, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. 1-Deoxy-D-xylulose 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Deoxy-D-xylulose 5-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, 1-Deoxy-D-xylulose 5-phosphate has been detected, but not quantified in, several different foods, such as alaska wild rhubarbs, lambsquarters, abalones, pistachio, and radish. This could make 1-deoxy-D-xylulose 5-phosphate a potential biomarker for the consumption of these foods. The 5-phospho derivative of 1-deoxy-D-xylulose. 1-Deoxy-D-xylulose 5-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Deoxy-D-xylulose 5-phosphoric acidGenerator
1-Deoxy-D-threo-pentulose 5-phosphateHMDB
D-1-Deoxyxylulose-5-PHMDB
Deoxyxylulose-5-phosphateHMDB
DOXPHMDB
DXPHMDB
1-Deoxylulose 5-phosphateMeSH, HMDB
Chemical FormulaC5H11O7P
Average Molecular Weight214.11
Monoisotopic Molecular Weight214.0242
IUPAC Name{[(2R,3S)-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
Traditional Name1-deoxy-D-xylulose-5-phosphate
CAS Registry Number190079-18-6
SMILES
CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
InChI Identifier
InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1
InChI KeyAJPADPZSRRUGHI-RFZPGFLSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose-5-phosphate
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Acyloin
  • Beta-hydroxy ketone
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Alpha-hydroxy ketone
  • Ketone
  • 1,2-diol
  • Secondary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-1.9ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.77 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Deoxy-D-xylulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-9500000000-8bdb536a3dd0ef5e39ffSpectrum
Predicted GC-MS1-Deoxy-D-xylulose 5-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-7591000000-ee5996fd8cd465a4edc0Spectrum
Predicted GC-MS1-Deoxy-D-xylulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 3V, negativesplash10-01ot-9270000000-b40ebd2ce0f33b3f693e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, negativesplash10-01ot-9260000000-313f108a7d35cb99b1622020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, negativesplash10-01ot-9240000000-f72fd1d5f497f6d989ef2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, negativesplash10-0002-9210000000-d382f418d8862323dc752020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, negativesplash10-0002-9200000000-a6b735cea549110efe422020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, negativesplash10-002b-9100000000-9742f6b19565894a0d8b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, negativesplash10-002b-9100000000-bd325d267b7e6b71673e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, negativesplash10-004j-9000000000-f1c6ab4253b6848315922020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, negativesplash10-004i-9000000000-a6e482b3b78021124eba2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, negativesplash10-004i-9000000000-4334bb5f5a870626df312020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, negativesplash10-004i-9000000000-98754795005ce7805b4e2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, negativesplash10-004i-9000000000-b0d36103ede8b31d79432020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, negativesplash10-004i-9000000000-f0ffb61356bcf5c5199c2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, negativesplash10-004i-9000000000-ff08b6632b019189148b2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, negativesplash10-004i-9000000000-be768ed2b60441a509e02020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, negativesplash10-004i-9000000000-7ad3b32caec174e842b12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, negativesplash10-03fr-1090600000-cf9d96109f22ac8ed3802020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, negativesplash10-03di-1090400000-aaf200bf4025563ede892020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, negativesplash10-03di-1090100000-a3ccf75dc5cacdd462a82020-07-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-2940000000-5e70f58c1f6619c745962015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-7900000000-67299c05b993067eaee52015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9200000000-303ff032b1dd45390bac2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9320000000-41ec442dafa3cc090e2d2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-5d0fcbc94e864a9d20062015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2ee0f7b4883b35fcb5522015-09-15View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0001213
DrugBank IDDB02496
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022494
KNApSAcK IDC00007292
Chemspider ID391473
KEGG Compound IDC11437
BioCyc IDDEOXYXYLULOSE-5P
BiGG IDNot Available
Wikipedia Link1-Deoxy-D-xylulose 5-phosphate
METLIN ID6085
PubChem Compound443201
PDB IDNot Available
ChEBI ID16493
References
General ReferencesNot Available