ContaminantDB: Turanose

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:37:02 UTC

Update Date

2016-11-09 01:17:52 UTC

Accession Number

CHEM024299

Identification

Common Name

Turanose

Class

Small Molecule

Description

A glycosylfructose isolated from Daphnia magna.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-O-alpha-D-Glucopyranosyl-D-fructose	ChEBI
alpha-D-GLCP-(1->3)-D-fru	ChEBI
D-(+)-Turanose	ChEBI
D-Turanose	ChEBI
3-O-a-D-Glucopyranosyl-D-fructose	Generator
3-O-Α-D-glucopyranosyl-D-fructose	Generator
a-D-GLCP-(1->3)-D-fru	Generator
Α-D-GLCP-(1->3)-D-fru	Generator
3-O-Hexopyranosylhex-2-ulose	HMDB

Chemical Formula

C₃₆H₆₆O₃₃

Average Molecular Mass

1026.889 g/mol

Monoisotopic Mass

1026.349 g/mol

CAS Registry Number

547-25-1

IUPAC Name

(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

Traditional Name

turanose

SMILES

OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(=O)CO.OCC1OC(O)(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(OC2C(O)C(O)COC2(O)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/3C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14;13-1-4-6(16)8(18)9(19)11(21-4)22-10-7(17)5(2-14)23-12(10,20)3-15;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2*4-11,13-20H,1-3H2;4,6-16,18-21H,1-3H2

InChI Key

DTUQSKSQTMCUHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy ketone
Oxane
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylfructose (CHEBI:32528 )

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	298 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-5	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.98 m³·mol⁻¹	ChemAxon
Polarizability	31.33 Å³	ChemAxon
Number of Rings	1	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-MS (1 MEOX; 8 TMS)	splash10-0uxr-0892000000-e8ab17454ea3418a8d75	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 MEOX; 8 TMS)	splash10-1000-1892000000-56f7efd87990218227e8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0941000000-7f32f8dee830f3f6bcbd	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uxs-0941000000-7205b28e43abbbe9c824	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-9558000000-ff59077c1fe357edc2cf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-07w9-6501239000-ce62c87dc5f53187c36f	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_82) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_83) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_105) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_106) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Turanose,4TBDMS,#82" TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-002v-4869000000-85a1e952e9ed60ffc211	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004s-9702000000-2ab0e4671f636f3381c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-002s-9300000000-a9c970dbec22a064e622	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9500000000-0fc14fd7b5f352a930c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004r-3910000000-23c848b14bc6766b600a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03g0-3900000000-63242df36fd6cb300707	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-3819dd93ec7566b8d343	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-01p9-9700000000-e19e19dc80f82cfe6055	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-33bf837976a7e8481f9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03gl-1908000000-61eefa62dae8fd8a80d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6901000000-8d8d2739984c831239ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9700000000-9751d050646634523820	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0036-7794000000-8e533bd6a826e2e2fb71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-7922000000-f95a7becdb85adefd933	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07g0-9800000000-2c0a51d0022f26da8707	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2229000000-341c174526e5c93c508f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9541000000-aca2ea0d8bd4d68d03b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-87cd0a5182dbce70600f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-055f-0419000000-df5328dbeb55a86aabe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ow-9701000000-c1a562ab69bbb37a00bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9600000000-d065fc1df999a062601b	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