Showing Compound 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol (FDB027906)

Record Information

Version

1.0

Creation date

2011-09-21 01:31:46 UTC

Update date

2015-07-21 06:59:16 UTC

Primary ID

FDB027906

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol

Description

1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2 di-(9Z,12Z,15Z-octadecatrienoyl)-3-( Gal alpha 1-6Gal beta 1)-sn-glycerol	hmdb
1,2 Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Gal alpha 1-6Gal beta 1)-sn-glycerol	hmdb
1,2 Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(Gala1-6Galb1)-sn-glycerol	hmdb
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-a-1-6-galactosyl-b-1)-glycerol	Generator
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-α-1-6-galactosyl-β-1)-glycerol	Generator
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	hmdb
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	hmdb

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	6.06	ALOGPS
logP	8.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	257.63 m³·mol⁻¹	ChemAxon
Polarizability	105.83 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

C51H84O15

IUPAC name

(2S)-1-(octadeca-9,12,15-trienoyloxy)-3-{[(2R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12,15-trienoate

InChI Identifier

InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1

InChI Key

KDYAPQVYJXUQNY-YVPLAEGQSA-N

Isomeric SMILES

[H][C@@](COC(=O)CCCCCCCC=CCC=CCC=CCC)(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)C(O)C2O)[C@]([H])(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC

Average Molecular Weight

937.2037

Monoisotopic Molecular Weight

936.581022018

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53480666

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11127

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

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB