Showing Compound Sucrose acetate isobutyrate (FDB016131)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:15 UTC

Update date

2018-05-29 01:24:49 UTC

Primary ID

FDB016131

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sucrose acetate isobutyrate

Description

Sucrose acetate isobutyrate 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. Based on a literature review very few articles have been published on Sucrose acetate isobutyrate.

CAS Number

126-13-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
[(2R,3R,4S,5S)-5-[(Acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoic acid	Generator
Isobutyric acid, hexaester with sucrose diacetate	HMDB
Isobutyric acid, hexaester with sucrose diacetate (8ci)	HMDB
Isobutyric acid, hexaester with sucrose diacetate (8CI)	biospider
Saccharose acetate isobutyrate	HMDB
SAIB	HMDB
SAIB 100S	HMDB
Sucrose acetate 2-methylpropanoate	HMDB
Sucrose acetate isobutyrate	MeSH
Sucrose acetic acid isobutyric acid	Generator

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	2.2	ALOGPS
logP	6.46	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	238.09 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	197.19 m³·mol⁻¹	ChemAxon
Polarizability	87.07 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

C40H62O19

IUPAC name

[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

InChI Identifier

InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1

InChI Key

UVGUPMLLGBCFEJ-SWTLDUCYSA-N

Isomeric SMILES

CC(C)C(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C

Average Molecular Weight

846.9089

Monoisotopic Molecular Weight

846.388529802

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
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 56.73%; H 7.38%; O 35.89%	DFC
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
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-2008900100-9ea4b0ddd835a8218c12	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00sj-3009600000-d16d1b81b90bd2a1ad32	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ka-7019200000-660f56eef38e03a6fbc3	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bu9-9001600200-0de35e73ada79a8b65f5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a5l-9004300100-457c88db528360b8dab9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-9001100000-ead597fcb81340d101c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002k-4000200490-e411629eed06eceb866d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000200-090f2e3fdc9a88d8032e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9001011200-47f100e9d33d6e1579e9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054k-0000000970-12b9c37328ce86fc203c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05dm-5000103960-6a3a288b4b8987c21e7a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2009000100-ce87e040df4b32566f74	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

29072

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31339

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37136

CRC / DFC (Dictionary of Food Compounds) ID

KOO06-V:KOO06-V

EAFUS ID

3564

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Sucrose_acetate_isobutyrate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sucrose acetate isobutyrate (FDB016131)

Structure for FDB016131 (Sucrose acetate isobutyrate)