Showing Compound Melibiitol (FDB024080)

Record Information

Version

1.0

Creation date

2011-09-21 00:39:33 UTC

Update date

2017-04-03 05:02:16 UTC

Primary ID

FDB024080

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Melibiitol

Description

Melibiitol 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. Melibiitol is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

302-72-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-a-D-galactopyranose	Generator
6-O-(D-gluco-2,3,4,5,6-Pentahydroxyhexyl)-a-D-galactopyranose	Generator
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose	ChEBI
6-O-(D-gluco-2,3,4,5,6-Pentahydroxyhexyl)-alpha-D-galactopyranose	ChEBI
6-O-(D-Gluco-2,3,4,5,6-pentahydroxyhexyl)-α-D-galactopyranose	Generator
6-O-(D-gluco-2,3,4,5,6-Pentahydroxyhexyl)-α-D-galactopyranose	Generator
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-a-D-galactopyranose	Generator
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-alpha-D-galactopyranose	ChEBI
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]-α-D-galactopyranose	Generator
6-O-a-D-Galactosyl-D-glucitol	Generator

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	273 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.5	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	32.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H24O11

IUPAC name

(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol

InChI Identifier

InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

InChI Key

PYZZIILDSAJNLZ-QZNPSGCDSA-N

Isomeric SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

Average Molecular Weight

344.3124

Monoisotopic Molecular Weight

344.13186161

Classification

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
Fatty alcohol
Sugar alcohol
Monosaccharide
Oxane
Hemiacetal
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

alditol (CHEBI:27527 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Urine

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Melibiitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06vi-9576000000-291895779cc86311c2b4	Spectrum
Predicted GC-MS	Melibiitol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2443119000-ddccea8c96781cccb72e	Spectrum
Predicted GC-MS	Melibiitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Melibiitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-1129000000-431d98c6ef4027c2bb2b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9252000000-38c5c4cd91e806a2b215	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9540000000-c2e9e4ffed7d6fb91533	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05mx-9582000000-bc98d5ed9b8eeecf1bf3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rl-9441000000-f7130ac69ed84f60f3db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9410000000-13f2f6e233cb1360c6a3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0596-3097000000-58eac7a7f80e17e99444	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9350000000-8c2b49c2e1da172a4cc8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-b3b5b50f8d3340e3c771	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0009000000-fc6f24e0eae1c568693e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-5934000000-42b0d70d594fe26014d9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-9500000000-b28a1f1a92c7f652782c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

389536

ChEMBL ID

Not Available

KEGG Compound ID

C05399

Pubchem Compound ID

440655

Pubchem Substance ID

Not Available

ChEBI ID

27527

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06791

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Melibiitol (FDB024080)

Structure for FDB024080 (Melibiitol)