SUCROSE MONOPALMITATE (CED0020692)

Record Information

Version

1.0

Creation Date

2016-05-19 02:27:50 UTC

Update Date

2026-04-03 10:12:20 UTC

Accession Number

CHEM007588

Identification

Common Name

SUCROSE MONOPALMITATE

Class

Small Molecule

Description

SUCROSE MONOPALMITATE (C28H52O12) is an organic compound used industrially as a nutrient and flavouring. SUCROSE MONOPALMITATE belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 580.71 g/mol, SUCROSE MONOPALMITATE is a heavy molecule. This compound is identified in three recorded sources. Within the category of food, food processing, and cookware, it is associated with the treatment of hops and the preparation of malt. Additionally, it is found in household cleaning and consumer products, specifically within tobacco product cases.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-D-Glucopyranoside, b-D-fructofuranosyl, hexadecanoate	Generator
a-D-Glucopyranoside, b-D-fructofuranosyl, hexadecanoic acid	Generator
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, hexadecanoic acid	Generator
Α-D-glucopyranoside, β-D-fructofuranosyl, hexadecanoate	Generator
Α-D-glucopyranoside, β-D-fructofuranosyl, hexadecanoic acid	Generator
(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoic acid	Generator

Chemical Formula

C₂₈H₅₂O₁₂

Average Molecular Mass

580.712 g/mol

Monoisotopic Mass

580.346 g/mol

CAS Registry Number

26446-38-8

IUPAC Name

(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoate

Traditional Name

(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoate

SMILES

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

InChI Identifier

InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)38-26-23(34)20(17-30)39-28(26,18-31)40-27-25(36)24(35)22(33)19(16-29)37-27/h19-20,22-27,29-31,33-36H,2-18H2,1H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1

InChI Key

ODCGMAWJSFNWJQ-ZRVLSRDKSA-N

Chemical Taxonomy

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

C-glycosyl compound
Disaccharide
O-glycosyl compound
Ketal
Fatty acid ester
Fatty acyl
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.39	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	142.37 m³·mol⁻¹	ChemAxon
Polarizability	64.49 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-0410900000-74be9c1bda27cee287ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-0910200000-008a632d07a5831f279b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-3910100000-ccc3b90a99918119d554	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-1219220000-ac9f7378a9c7e48b77e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xs-1937400000-04d97554a48f782fe4e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-7593100000-b14b5c335db47cb82f68	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6633.0	Log mg/kg	[3700:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
547	Preparation Of Malt	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
597	Chemosterilants	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	3.42537
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	3.65891
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	3.97031
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	286.874
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	2.72472
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	5.91654
Click to view 3D structure	P-selectin	Q01102	Mus musculus	Predicted (SEA)	2.88042
Click to view 3D structure	E-selectin	Q00690	Mus musculus	Predicted (SEA)	2.88042
Click to view 3D structure	L-selectin	P18337	Mus musculus	Predicted (SEA)	2.88042
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	6.85073
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	14.1686
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	809.009
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Asialoglycoprotein receptor 1	P34927	Mus musculus	Predicted (SEA)	9.6533
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	4.12601
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	469.976
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	4.51525
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	749.61
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1212.5
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	5.3716
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	7.94062
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	9.57545
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	46.5538
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	864.204