ContaminantDB: L-RHAMNOSE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:05 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007395

Identification

Common Name

L-RHAMNOSE

Class

Small Molecule

Description

A methylpentose whose L- isomer is found naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides. [PubChem]

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal	ChEBI
L-Rha	ChEBI
L-Rhamnose	ChEBI
Deoxymannose	MeSH
Rhamnose	MeSH
Rhamnose, L isomer	MeSH
Rhamnose, L-isomer	MeSH

Chemical Formula

C₆H₁₂O₅

Average Molecular Mass

164.157 g/mol

Monoisotopic Mass

164.068 g/mol

CAS Registry Number

3615-41-6

IUPAC Name

(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

Traditional Name

6-deoxy-L-mannose

SMILES

[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O

InChI Identifier

InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1

InChI Key

PNNNRSAQSRJVSB-BXKVDMCESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Medium-chain aldehyde
Beta-hydroxy aldehyde
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aldehyde (CHEBI:16055 )
L-rhamnose (CHEBI:16055 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	258 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.5	ChemAxon
logS	0.2	ALOGPS
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.8 m³·mol⁻¹	ChemAxon
Polarizability	15.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)	splash10-014i-0920000000-3f32654cd6b207d5192c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)	splash10-014i-0910000000-3efed9ba21b4acc1a0a7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0920000000-15cadd38d19e98599380	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0920000000-845777ce5ccb02564dd4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0910000000-a3998948f1f154365fea	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-09ff33efc7ead61776ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-c17a9df600308d9b31be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-0a4i-9300000000-aba9c0e75315919d15ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 2V, negative	splash10-03di-0900000000-5bc4a1e81d1743e4d888	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, negative	splash10-114r-4900000000-cce3aaf678cc70d6861a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, negative	splash10-0pb9-9700000000-4f6230f5365dba6dd52f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, negative	splash10-0a4i-9100000000-9477982822aed3518682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, negative	splash10-0a4i-9000000000-594366ab16c0cac99671	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, negative	splash10-0a4i-9000000000-f0b38b5601df3611821c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-0udi-3900000000-a5276b0d1c6f7703894f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-004i-2900000000-2a20cb5f730a3fd74448	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-0089-9000000000-643fd0369e6935a5767c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-0532-9400000000-2e4332a61dcaf8add5aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-3900000000-ff3539fb021325c23c4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9200000000-b270b5d83d44008211ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f516852459b277fdb157	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ly9-9600000000-efc90d58c6475abfcecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abi-9100000000-3b89500afd7b488df6fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-7b10fe17f3ce9401fd3f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02961

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Rhamnose

Chemspider ID

Not Available

ChEBI ID

16055

PubChem Compound ID

19233

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB23077

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19913595

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225

L-RHAMNOSE (CHEM007395)

Structure for CHEM007395: L-RHAMNOSE