NAV

2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

Identification

Generic Name
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM
DrugBank Accession Number
DB04663
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 274.1193
Monoisotopic: 274.008983084
Chemical Formula
C6H11O10P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
C-glycosyl compounds / Monosaccharide phosphates / Sugar acids and derivatives / Beta hydroxy acids and derivatives / Monoalkyl phosphates / Alpha hydroxy acids and derivatives / Tetrahydrofurans / Secondary alcohols / 1,2-diols / Hemiacetals
show 6 more
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Alpha-hydroxy acid / Beta-hydroxy acid / C-glycosyl compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
show 18 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LXQWHMQOSMCJIZ-ZGEUXELVSA-N
InChI
InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid
SMILES
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@](O)([C@@H]1O)C(O)=O

References

General References
Not Available
PubChem Compound
5494415
PubChem Substance
46507360
ChemSpider
4591865
ZINC
ZINC000012504457
PDBe Ligand
CKP
PDB Entries
2dcn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility26.4 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.4Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)1.21Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area173.98 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity47.18 m3·mol-1Chemaxon
Polarizability21.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9782
Blood Brain Barrier+0.9093
Caco-2 permeable-0.7395
P-glycoprotein substrateNon-substrate0.6958
P-glycoprotein inhibitor INon-inhibitor0.8262
P-glycoprotein inhibitor IINon-inhibitor0.9871
Renal organic cation transporterNon-inhibitor0.9133
CYP450 2C9 substrateNon-substrate0.7947
CYP450 2D6 substrateNon-substrate0.8384
CYP450 3A4 substrateNon-substrate0.5857
CYP450 1A2 substrateNon-inhibitor0.8903
CYP450 2C9 inhibitorNon-inhibitor0.8986
CYP450 2D6 inhibitorNon-inhibitor0.9216
CYP450 2C19 inhibitorNon-inhibitor0.8887
CYP450 3A4 inhibitorNon-inhibitor0.9636
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9781
Ames testNon AMES toxic0.763
CarcinogenicityNon-carcinogens0.9087
BiodegradationReady biodegradable0.7751
Rat acute toxicity2.0676 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9538
hERG inhibition (predictor II)Non-inhibitor0.8879
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9820000000-afc4a23fad3d6c37ebd2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9460000000-293aab13a0726334e713
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fba-9020000000-c57f11417e39c4ea62ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9600000000-d2a5a15addaad8bfe434
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9010000000-b1ee497522cd84c12bb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9200000000-377dca4c2fe9950c5186
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4bf2b9a14f4e1c8fc62a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-138.24333
predicted
DeepCCS 1.0 (2019)
[M+H]+141.65715
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.15813
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52