AFCDB: Lactose (FDB001145)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:51 UTC

Update date

2019-11-26 02:56:00 UTC

Primary ID

FDB001145

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lactose

Description

Occurs in mammalian milk (human 6-7%, cow 4-5%), fruits of sapodilla Achras sapota, and a few other plants. Nutrient. obtained industrially from whey Lactose is a disaccharide sugar that is found most notably in milk and is formed from galactose and glucose. Lactose makes up around 2-8% of milk (by weight), although the amount varies among species and individuals. It is extracted from sweet or sour whey. [Wikipedia]. Lactose in the urine is a biomarker for the consumption of milk. Lactose is found in many foods, some of which are tortilla, swamp cabbage, scrapple, and spearmint.

CAS Number

63-42-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	586 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	11.25	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	31.32 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

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

InChI Key

GUBGYTABKSRVRQ-QKKXKWKRSA-N

Isomeric SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

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
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylglucose (CHEBI:17716 )
Disaccharides (C00243 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 42.11%; H 6.48%; O 51.42%	DFC
Melting Point	201-202 oC
Boiling Point	Not Available
Experimental Water Solubility	195 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	0
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01tc-0419000000-7756e1f28bcc76e75af1	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1915000000-f7a01cbe1a1eba1f39b1	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01we-4920000000-0dcd848ee51f4218f67a	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2379000000-abb41b2f1a43083992ca	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-3923000000-87a71f93194716a7f75d	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-6900000000-a0954b0f7ffc379d1dee	2017-07-26	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

76293

ChEMBL ID

Not Available

KEGG Compound ID

C00243

Pubchem Compound ID

84571

Pubchem Substance ID

Not Available

ChEBI ID

17716

Phenol-Explorer ID

Not Available

DrugBank ID

DB04465

HMDB ID

HMDB00186

CRC / DFC (Dictionary of Food Compounds) ID

EAFUS ID

Dr. Duke ID

BIGG ID

KNApSAcK ID

HET ID

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Lactose

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti encephalopathic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti hepatotic	62868	Any compound that is able to prevent damage to the liver.	DUKE
neoplastic			DUKE
sweetener	50505	Substance that sweeten food, beverages, medications, etc.	DUKE

Enzymes

Name	Gene Name	UniProt ID
Lactase-phlorizin hydrolase	LCT	P09848
Beta-galactosidase	GLB1	P16278
Alpha-lactalbumin	LALBA	P00709

Pathways

Name	SMPDB Link	KEGG Link
Galactose Metabolism	SMP00043	map00052
Lactose Degradation	SMP00457	Not Available
Lactose Synthesis	SMP00444	Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Lactose (FDB001145)

Structure for FDB001145 (Lactose)