ContaminantDB: (alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:15:41 UTC

Update Date

2016-11-09 01:21:26 UTC

Accession Number

CHEM036136

Identification

Common Name

(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine	HMDB
(alpha-delta-Mannosyl)2-beta-delta-mannosyl-N-acetylglucosamine	HMDB
N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6S)-4-{[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	Generator, HMDB
(a-D-Mannosyl)2-b-D-mannosyl-N-acetylglucosamine	Generator
(Α-D-mannosyl)2-β-D-mannosyl-N-acetylglucosamine	Generator, HMDB

Chemical Formula

C₂₆H₄₅NO₂₁

Average Molecular Mass

707.630 g/mol

Monoisotopic Mass

707.248 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6S)-4-{[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

SMILES

CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+/m0/s1

InChI Key

ANPUOEHHKRCFGW-NRDBFSGKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Oligosaccharide
Acylaminosugar
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Primary alcohol
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	215 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8.5	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	356.7 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	67.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-010u-0198066100-fa5ea6818fb41cfee483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0396041000-7c693744d0030daad2d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-1895022000-7aed0cd48d7b3e0fcf8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kdi-1220292000-8f7e5153267a71ca03e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01y9-3656129000-e93b889946e91273e08a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kor-5943001000-6bc030714de0124a6aca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pvl-0163644900-8c2d5240c22dc441794f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kfw-1942021100-34c2e6d867f63225e46e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9704301000-f4900205705853eddea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-1110039300-262d3edcdbfe7d53879f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-8100019200-69b8d6d507ad8d74f9e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9310002000-17b68c9fbd05ffa8251f	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

Not Available

HMDB ID

HMDB0006537

FooDB ID

FDB023965

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

1862557

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30776576

ChEBI ID

Not Available

PubChem Compound ID

53477854

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine (CHEM036136)

Structure for CHEM036136: (alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine