Bovine Metabolome Database: Showing metabocard for alpha-D-Allofuranose (BMDB0062580)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:51:34 UTC

Update Date

2020-03-13 17:37:01 UTC

BMDB ID

BMDB0062580

Secondary Accession Numbers

BMDB62580

Metabolite Identification

Common Name

alpha-D-Allofuranose

Description

alpha-D-Allofuranose, also known as α-D-allofuranose, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review a significant number of articles have been published on alpha-D-Allofuranose.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
WURCS=2.0/1,1,0/[a2222h-1a_1-4]/1/	ChEBI
a-D-Allofuranose	Generator
Α-D-allofuranose	Generator

Chemical Formula

C₆H₁₂O₆

Average Molecular Weight

180.156

Monoisotopic Molecular Weight

180.063388106

IUPAC Name

(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

Traditional Name

α-D-allofuranose

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]1([H])O[C@]([H])(O)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1

InChI Key

AVVWPBAENSWJCB-RXRWUWDJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-allofuranose (CHEBI:50255 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-2.9	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	35.92 m³·mol⁻¹	ChemAxon
Polarizability	16.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-1900000000-e25547d5bf852791d9c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-0595d4c1f22a9da08315	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-0ab3ee422b880ce787dd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02di-2900000000-276e3555831b038f5030	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-4900000000-0866b6758fef0aa70b07	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9100000000-095c8745671ba83b008c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-1900000000-66e2ece06ab945db0023	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ikd-9600000000-4b6deff1445966f8fd70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01oy-9000000000-839ee4f6e8f98c54e6e9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9400000000-260d8b7c9ba1f71c9f13	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-0b54945601e6821e5786	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e5e8e9feffca5eb595a0	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 27999311	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0304814

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098404

KNApSAcK ID

Not Available

Chemspider ID

10254579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21627865

PDB ID

Not Available

ChEBI ID

50255

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Qian L, Zhao A, Zhang Y, Chen T, Zeisel SH, Jia W, Cai W: Metabolomic Approaches to Explore Chemical Diversity of Human Breast-Milk, Formula Milk and Bovine Milk. Int J Mol Sci. 2016 Dec 17;17(12). pii: ijms17122128. doi: 10.3390/ijms17122128. [PubMed:27999311 ]

Showing metabocard for alpha-D-Allofuranose (BMDB0062580)

Structure for BMDB0062580 (alpha-D-Allofuranose)