AFCDB: Sucrose (FDB001131)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:51 UTC

Update date

2019-11-26 02:55:58 UTC

Primary ID

FDB001131

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sucrose

Description

Sweetening agent and food source assimilated by most organismsand is also used in food products as a preservative, antioxidant, moisture control agent, stabiliser and thickening agent. Widespread in seeds, leaves, fruits, flowers and roots of plants, where it functions as an energy store for metabolism and as a carbon source for biosynth. Annual world production is in excess of 90 x 106 tons mainly from the juice of sugar cane and sugar beet which contain respectively ca. 20% and ca. 17% of the sugar. Sucrose is found in many foods, some of which are rowanberry, brassicas, calabash, and hedge mustard.

CAS Number

57-50-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	824 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4.5	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	11.84	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	31.51 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

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

InChI Identifier

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

InChI Key

CZMRCDWAGMRECN-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a disaccharide (SUCROSE )

Ontology

Disposition

Source:

Endogenous

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	Mp 185-187°	DFC
Boiling Point	Not Available
Experimental Water Solubility	2100 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	-3.70	HANSCH,C ET AL. (1995)
Experimental pKa	12.6
Isoelectric point	Not Available
Charge	0
Optical Rotation	[a]D +66.5 (H2O)	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Sucrose, 8 TMS, GC-MS Spectrum	splash10-03xr-0964100000-b1da9d86f314e79e4fbc	Spectrum
Predicted GC-MS	Sucrose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3551139000-25be8b9e4918e1fd3cb3	Spectrum
Predicted GC-MS	Sucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0nt9-9576000000-4af9cf7cb58154231f7b	Spectrum
Predicted GC-MS	Sucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_3_50, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_3_53, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_3_55, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_19, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_21, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_23, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_24, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_25, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_27, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_29, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_30, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sucrose, TMS_4_32, 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	splash10-000x-0709000000-09b3d35b7d6a4dc357bf	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001s-3920000000-c84d50bd01956b1b810c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-9410000000-e8dd5d98ff469d52dd33	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002o-0908000000-be3594ef8896c1cb86fb	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9633000000-4209813458884c7aec8e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7900000000-3b2f87c483af7aa103ce	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00258

CRC / DFC (Dictionary of Food Compounds) ID

BTP29-X:BTP29-X

EAFUS ID

3563

Dr. Duke ID

SACCHAROSE|SUCROSE|SUGAR

BIGG ID

33807

KNApSAcK ID

C00001151

HET ID

SUC

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1284821

SuperScent ID

Not Available

Wikipedia ID

Sucrose

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
aggregant			DUKE
anti hiccup			DUKE
anti ophthalmic			DUKE
antioxidant	22586	A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.	DUKE
atherogenic			DUKE
collyrium			DUKE
demulcent			DUKE
flatugenic			DUKE
hypercholesterolemic			DUKE
preservative	65255	Substances which are added to food in order to prevent decomposition caused by microbial growth or by undesirable chemical changes.	DUKE
sweetener	50505	Substance that sweeten food, beverages, medications, etc.	DUKE
triglycerigenic			DUKE
uricogenic			DUKE
vulnerary	73336	A drug used in treating and healing of wounds.	DUKE

Enzymes

Name	Gene Name	UniProt ID
Alpha-galactosidase A	GLA	P06280
Sucrase-isomaltase, intestinal	SI	P14410
Lysosomal alpha-glucosidase	GAA	P10253
Maltase-glucoamylase, intestinal	MGAM	O43451
Neutral alpha-glucosidase C	GANC	Q8TET4

Pathways

Name	SMPDB Link	KEGG Link
Galactose Metabolism	SMP00043	map00052
Starch and Sucrose Metabolism	SMP00058	map00500

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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Sucrose (FDB001131)

Structure for FDB001131 (Sucrose)