ContaminantDB: alpha,alpha-Trehalose

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:06:22 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023506

Identification

Common Name

alpha,alpha-Trehalose

Class

Small Molecule

Description

A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(GLC)2	ChEBI
alpha,Alpha'-trehalose	ChEBI
alpha-D-GLCP-(11)-alpha-D-GLCP	ChEBI
alpha-D-Glucopyranosyl-alpha-D-glucopyranoside	ChEBI
alpha-D-Trehalose	ChEBI
alpha-Trehalose	ChEBI
D-(+)-Trehalose	ChEBI
Ergot sugar	ChEBI
Mycose	ChEBI
a,Alpha'-trehalose	Generator
Α,alpha'-trehalose	Generator
a-D-GLCP-(11)-a-D-GLCP	Generator
Α-D-GLCP-(11)-α-D-GLCP	Generator
a-D-Glucopyranosyl-a-D-glucopyranoside	Generator
Α-D-glucopyranosyl-α-D-glucopyranoside	Generator
a-D-Trehalose	Generator
Α-D-trehalose	Generator
a-Trehalose	Generator
Α-trehalose	Generator
alpha,alpha-Trehalose	HMDB
D-Trehalose-anhydrous	HMDB
delta-Trehalose-anhydrous	HMDB
D-Trehalose	HMDB
Natural trehalose	HMDB
O-D-Glucopyranosyl-(1→1)-D-glucopyranoside	HMDB
alpha,Alpha'-D-trehalose	HMDB
alpha-D-Glucopyranosyl alpha-D-glucopyranoside	HMDB
Α,α'-D-trehalose	HMDB
Α,α-trehalose	HMDB
Α,α’-D-trehalose	HMDB
Α-D-glucopyranosyl α-D-glucopyranoside	HMDB
Trehalose	HMDB

Chemical Formula

C₁₂H₂₂O₁₁

Average Molecular Mass

342.297 g/mol

Monoisotopic Mass

342.116 g/mol

CAS Registry Number

99-20-7

IUPAC Name

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

Traditional Name

α,α'-trehalose

SMILES

OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2

InChI Key

HDTRYLNUVZCQOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trehalose (CHEBI:16551 )
Disaccharides (C01083 )

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	592 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-0j4m-0932000000-8d7c80edd7f55e92ea29	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-00di-9511000000-b710c7c4bd86fd5f1af0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-00di-9511000000-2e5f22e6ba282283a569	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-00di-9832000000-b3259de2e25ea7293565	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-0wos-0921000000-68fb82f427417ec703a0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-0j4m-0943000000-07c11d483e4278dc639a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-0wmm-0953000000-b74403fa3ce6ce0339eb	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0i04-0932000000-8de0421184ae3291ea53	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)	splash10-00di-8932000000-c327fe31b8d3e86dd97d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (8 TMS)	splash10-0j4l-0954000000-33e230d28780be607983	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0j4m-0932000000-8d7c80edd7f55e92ea29	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9511000000-b710c7c4bd86fd5f1af0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9511000000-2e5f22e6ba282283a569	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9832000000-b3259de2e25ea7293565	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0wos-0921000000-68fb82f427417ec703a0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0j4m-0943000000-07c11d483e4278dc639a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0wmm-0953000000-b74403fa3ce6ce0339eb	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0i04-0932000000-8de0421184ae3291ea53	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-8932000000-c327fe31b8d3e86dd97d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0j4l-0954000000-33e230d28780be607983	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0i2d-0921000000-9e633378baf1645df2a1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ni-9554000000-e418bec346785e269084	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2553419000-dd0bea0ade3ee46308dc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-1901000000-865e9e390fac7d13c2f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-9500000000-7d4c9de285c2872d2320	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-9000000000-c71f25d08b875caff6b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0006-0019000000-3b4e276ff5686c841bdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0fdx-8905000000-fafde7828ce0d63fe618	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0fdx-8905000000-f4b4b3ad528ea3bf43c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-004i-0900000000-d382926500274fb84a46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-10524d7a715f8a0ed265	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0019000000-3b4e276ff5686c841bdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-9ae5587f61124e19e967	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9400000000-912468a68a25ec147569	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0926000000-b1b3f8b4fbacdcc1180f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9200000000-0088f187ae8b6d9b5c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9200000000-8437afa67780c28771b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0006-5809000000-5a5cec80f792fdde61bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0900000000-c4415a0eb58b8c1c5640	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0926000000-af9f579519c642acb94f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9300000000-197e82f358194cd04b3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-3593000000-97d3b3b35a65f632fddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ec-0903000000-8981579ae1dd58ba65c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1901000000-4c8ec381daa00b88a539	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-5900000000-89485b49a32afa256bdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-4918000000-df3152da1740bcb45d3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03mi-3901000000-c9e67703b1ef9ca4f8cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9600000000-b9d2971c377f79dd6238	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-022c-9100000000-33d1067ccb0cb2dda51d	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum