Showing Compound 1-18:2-2-16:2-monogalactosyldiacylglycerol (FDB030218)

Record Information

Version

1.0

Creation date

2015-05-07 18:50:16 UTC

Update date

2019-11-26 03:21:39 UTC

Primary ID

FDB030218

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-18:2-2-16:2-monogalactosyldiacylglycerol

Description

1-18:2-2-16:2-monogalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:2-2-16:2-monogalactosyldiacylglycerol can be found in a number of food items such as mandarin orange (clementine, tangerine), herbs and spices, japanese chestnut, and sea-buckthornberry, which makes 1-18:2-2-16:2-monogalactosyldiacylglycerol a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.00078 g/L	ALOGPS
logP	7.52	ALOGPS
logP	9.67	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	213.78 m³·mol⁻¹	ChemAxon
Polarizability	90.38 Å³	ChemAxon
Number of Rings	1	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

C43H74O10

IUPAC name

2-(hexadeca-7,10-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12-dienoate

InChI Identifier

InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3

InChI Key

DJVQAKQVQXIHEL-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC

Average Molecular Weight

751.055

Monoisotopic Molecular Weight

750.528198583

Classification

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Octadecanoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monogalactosyldiacylglycerol-34:4 (CPD-2189 )

Ontology

No ontology term

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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gxa-0090510500-9f0f32fafca823cb9b12	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-0193220100-4d2d32409c7a2ae5374d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q0-0291123100-b65feca524a1957fe939	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ta-0190110200-69d11dfa2400247b2337	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1290100000-07e466c625ee21beee27	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-4190000000-8ce9e4661003ae72c080	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 1-18:2-2-16:2-monogalactosyldiacylglycerol (FDB030218)

Structure for FDB030218 (1-18:2-2-16:2-monogalactosyldiacylglycerol)