D-Mannuronic Acid

Identification

Name
D-Mannuronic Acid
Accession Number
DB01982  (EXPT02116)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
1986-14-7
Weight
Average: 194.1394
Monoisotopic: 194.042652674
Chemical Formula
C6H10O7
InChI Key
AEMOLEFTQBMNLQ-BYHBOUFCSA-N
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1
IUPAC Name
(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlgQ1Not AvailableSphingomonas sp.
UAlgQ2Not AvailableSphingomonas sp.
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C02024
PubChem Compound
657117
PubChem Substance
46506836
ChemSpider
571317
ChEBI
16224
HET
MAV
PDB Entries
1hv6 / 1j1n / 1y3n / 1y3p / 2pyh / 3a09 / 4ojz / 4ovp

Clinical Trials

Clinical Trials
Not Available

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 Solubility295.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.79 m3·mol-1ChemAxon
Polarizability16.35 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.578
Blood Brain Barrier+0.5892
Caco-2 permeable-0.7
P-glycoprotein substrateNon-substrate0.6735
P-glycoprotein inhibitor INon-inhibitor0.9619
P-glycoprotein inhibitor IINon-inhibitor0.9857
Renal organic cation transporterNon-inhibitor0.9366
CYP450 2C9 substrateNon-substrate0.8459
CYP450 2D6 substrateNon-substrate0.9061
CYP450 3A4 substrateNon-substrate0.7387
CYP450 1A2 substrateNon-inhibitor0.9586
CYP450 2C9 inhibitorNon-inhibitor0.977
CYP450 2D6 inhibitorNon-inhibitor0.9713
CYP450 2C19 inhibitorNon-inhibitor0.9793
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.97
Ames testNon AMES toxic0.9426
CarcinogenicityNon-carcinogens0.9428
BiodegradationReady biodegradable0.7998
Rat acute toxicity1.6092 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9828
hERG inhibition (predictor II)Non-inhibitor0.9744
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Glucuronic acid derivatives
Alternative Parents
Beta hydroxy acids and derivatives / Pyrans / Oxanes / Monosaccharides / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 3 more
Substituents
Glucuronic acid or derivatives / Beta-hydroxy acid / Hydroxy acid / Pyran / Monosaccharide / Oxane / Hemiacetal / Secondary alcohol / Carboxylic acid derivative / Carboxylic acid
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-mannopyranuronic acid (CHEBI:16224)

Targets

Kind
Protein
Organism
Sphingomonas sp.
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Not Available
Gene Name
algQ1
Uniprot ID
Q9KWT6
Uniprot Name
AlgQ1
Molecular Weight
60284.585 Da
Kind
Protein
Organism
Sphingomonas sp.
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Not Available
Gene Name
algQ2
Uniprot ID
Q9KWT5
Uniprot Name
AlgQ2
Molecular Weight
59610.685 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:51