Showing Compound Lactulose (FDB022215)

Record Information

Version

1.0

Creation date

2011-09-21 00:10:13 UTC

Update date

2015-10-09 22:30:48 UTC

Primary ID

FDB022215

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lactulose

Description

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

CAS Number

4618-18-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,5-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	HMDB
4-O-b-D-galactopyranosyl-D-Fructofuranose	hmdb
4-O-b-D-Galactopyranosyl-D-fructose	hmdb
4-O-beta-D-galactopyranosyl-D-Fructofuranose	hmdb
4-O-beta-D-Galactopyranosyl-D-fructose	hmdb
4-O-beta-delta-galactopyranosyl-delta-Fructofuranose	hmdb
4-O-beta-delta-Galactopyranosyl-delta-fructose	hmdb
4-O-β-D-galactopyranosyl-D-fructofuranose	Generator
4-O-β-D-galactopyranosyl-D-fructose	Generator
Amivalex	MeSH

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	792 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.5	ChemAxon
logS	0.36	ALOGPS
pKa (Strongest Acidic)	10.28	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	5	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	31.56 Å³	ChemAxon
Number of Rings	2	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

C12H22O11

IUPAC name

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12?/m1/s1

InChI Key

JCQLYHFGKNRPGE-DNMRROERSA-N

Isomeric SMILES

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

Average Molecular Weight

342.2965

Monoisotopic Molecular Weight

342.116211546

Classification

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
C-glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03dj-1391000000-3cd7d2eb33cffdbe7c0a	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0gx9-9882000000-bc1917fd2317412bcf0d	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aos-4963000000-e25ea9ff5112e9dc3878	2012-07-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum