D-Mannuronic Acid

Identification

Generic Name
D-Mannuronic Acid
DrugBank Accession Number
DB01982
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 194.1394
Monoisotopic: 194.042652674
Chemical Formula
C6H10O7
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

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 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
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Substituents
Alcohol / Aliphatic heteromonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glucuronic acid or derivatives / Hemiacetal / Hydrocarbon derivative / Hydroxy acid
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-mannopyranuronic acid (CHEBI:16224)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
1986-14-7
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
[H][C@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
KEGG Compound
C02024
PubChem Compound
657117
PubChem Substance
46506836
ChemSpider
571317
ChEBI
16224
PDBe Ligand
MAV
PDB Entries
1hv6 / 1j1n / 1y3n / 1y3p / 2pyh / 3a09 / 4ojz / 4ovp / 7bm6 / 7o6h
show 10 more

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns

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-MSsplash10-0fvi-3900000000-623cfb10797e088f31a3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3a39449d2e6aa10234be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-2900000000-010a8307eb17a5b4a8cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-48ed0829b5fce66f8d71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-bcbcf0fb9fe4df88bc0f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a71-9500000000-c499dd509a03e2597d7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0q29-9200000000-d90c328665d0b887bfa1
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]-141.1389955
predicted
DarkChem Lite v0.1.0
[M-H]-135.56544
predicted
DeepCCS 1.0 (2019)
[M+H]+141.2005955
predicted
DarkChem Lite v0.1.0
[M+H]+137.70862
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.7436955
predicted
DarkChem Lite v0.1.0
[M+Na]+145.06776
predicted
DeepCCS 1.0 (2019)

Targets

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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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52