Showing Compound beta-Trisaccharide (FDB023995)

Record Information

Version

1.0

Creation date

2011-09-21 00:38:13 UTC

Update date

2015-07-21 06:57:58 UTC

Primary ID

FDB023995

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

beta-Trisaccharide

Description

B-Trisaccharide belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on B-Trisaccharide.

CAS Number

49777-14-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
3-O-(alpha-D-Galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-D-galactose	HMDB
3-O-(alpha-delta-Galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-delta-galactose	HMDB
b-Trisaccharide	Generator
beta-Trisaccharide	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-[alpha-D-galactopyranosyl-(1->3)]- D-galactose	HMDB
O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-[alpha-D-galactopyranosyl-(1->3)]- D-Galactose	hmdb
O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-[alpha-delta-galactopyranosyl-(1->3)]- D-galactose	HMDB
O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-[alpha-delta-galactopyranosyl-(1->3)]- D-Galactose	hmdb
Β-trisaccharide	Generator, HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	234 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-6.1	ChemAxon
logS	-0.32	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.63 m³·mol⁻¹	ChemAxon
Polarizability	44.73 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

C18H32O15

IUPAC name

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

InChI Identifier

InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6?,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1

InChI Key

OZIOWHWTZWIMCZ-ZAATXKLJSA-N

Isomeric SMILES

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

Average Molecular Weight

488.4377

Monoisotopic Molecular Weight

488.174120354

Classification

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Urine

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

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

Type	Description	Splash Key	View
Predicted GC-MS	beta-Trisaccharide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-074i-6413900000-9de8f4d303eda4923949	Spectrum
Predicted GC-MS	beta-Trisaccharide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-030r-4900116000-2a821f6e580035807f0c	Spectrum
Predicted GC-MS	beta-Trisaccharide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_3_115, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_3_152, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_70, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_107, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_154, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_191, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_210, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_247, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_265, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_269, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_274, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_275, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_318, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_323, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_4_324, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_18, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_34, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_71, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_90, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_127, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_145, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	beta-Trisaccharide, TMS_5_146, 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	splash10-004i-0409400000-cdf71e1ce53ce2abcc99	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-4908000000-ce2c5fc2d81609eacf87	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-4922000000-d1a6fa825c1be653cf33	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02gc-9557700000-793e2cd4de6ceee4c308	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5934200000-6515bbc4dfa8ab60815d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03mi-7910000000-e116b3b9f54caf7efd73	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1112900000-983cd7805c39c0a930ea	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0btd-9632400000-7fa17473a7e02c908611	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9421000000-0b4c9b6a79b982c970c5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05dr-0409800000-330ba45c4fc34b892247	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06vj-3914000000-ac45282556d22bc6d7a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0292-4901100000-69ef6acbf2e5379db4ce	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53477865

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06601

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

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

Not Available

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

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound beta-Trisaccharide (FDB023995)

Structure for FDB023995 (beta-Trisaccharide)