Showing Compound Isodulcitol (FDB001176)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:52 UTC

Update date

2019-11-26 02:56:03 UTC

Primary ID

FDB001176

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isodulcitol

Description

Constituent of many glycosides in plants. Quercetin (main constituent of lemon flavin) and Naringin (from grapefruit-canning wastes) have been used as sources A methylpentose whose L- isomer is found naturally in many plant glycosides and some gram-negative bacterial lipopolysaccharides.; Rhamnose (Rham) is a naturally-occurring deoxy sugar. It can be classified as either a methyl-pentose or a 6-deoxy-hexose. Rhamnose occurs in nature in its L-form as L-rhamnose (6-deoxy-L-mannose). This is unusual, since most of the naturally-occurring sugars are in D-form. Exceptions are the methyl pentoses L-fucose and L-rhamnose and the pentose L-arabinose.; Rhamnose is a component of the outer cell membrane of acid-fast bacteria in the Mycobacterium genus, which includes the organsism that causes tuberculosis. Isodulcitol is found in many foods, some of which are tarragon, sweet basil, garden cress, and coconut.

CAS Number

3615-41-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-Deoxy-L(+)-mannose	HMDB
6-Deoxy-L-mannopyranose	HMDB
6-Deoxy-L-mannose	manual
6-Deoxy-mannose	HMDB
6-Deoxyhexopyranose	HMDB
6-Deoxyhexose	HMDB
6-Deoxymannose	HMDB
Isodulcit	HMDB
Isodulcitol	db_source
L(+)-Rhamnose	HMDB

Showing 1 to 10 of 31 entries

Predicted Properties

Property	Value	Source
Water Solubility	827 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	0.7	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	5	ChemAxon
Refractivity	35.8 m³·mol⁻¹	ChemAxon
Polarizability	15.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H36O15

IUPAC name

2,3,4,5-tetrahydroxyhexanal; 5-(1-hydroxyethyl)oxolane-2,3,4-triol; 6-methyloxane-2,3,4,5-tetrol

InChI Identifier

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

InChI Key

LSOFIIQFGYOXNZ-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C(O)C(O)C(O)C=O.CC(O)C1OC(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O

Average Molecular Weight

492.4694

Monoisotopic Molecular Weight

492.205420482

Classification

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Monosaccharide
Beta-hydroxy aldehyde
Alpha-hydroxyaldehyde
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

No ontology term

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	C 43.90%; H 7.37%; O 48.73%	DFC
Melting Point	Mp 93-95° (hydrate)	DFC
Optical Rotation	[a]D +8.9 (H2O, at equilibrium)	DFC