ChemFOnt: Showing chemical card for DG(9M5/11M5/0:0) (CFc000096852)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:09:49 UTC

Chemfont ID

CFc000096852

Molecule Identification

Common Name

DG(9M5/11M5/0:0)

Definition

Diglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(9M5/11M5/0:0), in particular, consists of one chain of 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid at the C-1 position and one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-Hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid	Generator
DG(MonoMe(9,5)/MonoMe(11,5)/0:0)	SMPDB
Dag(9M5/11M5)	SMPDB
Dag(MonoMe(9,5)/MonoMe(11,5))	SMPDB
Diacylglycerol(9M5/11M5)	SMPDB
Diacylglycerol(MonoMe(9,5)/MonoMe(11,5))	SMPDB
Diglyceride	SMPDB
DG(9M5/11M5/0:0)	SMPDB

Chemical Formula

C₄₃H₇₂O₇

Average Molecular Weight

701.042

Monoisotopic Molecular Weight

700.527804658

IUPAC Name

(2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

Traditional Name

(2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1

InChI Identifier

InChI=1S/C43H72O7/c1-5-7-19-25-37-31-35(3)40(48-37)27-21-15-11-9-10-12-18-24-30-43(46)50-39(33-44)34-47-42(45)29-23-17-14-13-16-22-28-41-36(4)32-38(49-41)26-20-8-6-2/h31-32,39,44H,5-30,33-34H2,1-4H3/t39-/m0/s1

InChI Key

RQSNWJFANQBKND-KDXMTYKHSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Furan
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0116443)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(9M5/11M5) (PathBank: SMP0030319)
Phosphatidylethanolamine Biosynthesis PE(9M5/11M5) (PathBank: SMP0030400)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	8.63	ALOGPS
logP	12.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.11 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	204 m³·mol⁻¹	ChemAxon
Polarizability	90.1 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

External Links

HMDB ID

HMDB0116443

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for DG(9M5/11M5/0:0) (CFc000096852)

MOL for CFc000096852 (DG(9M5/11M5/0:0))

3D MOL for CFc000096852 (DG(9M5/11M5/0:0))

3D SDF for CFc000096852 (DG(9M5/11M5/0:0))

3D-SDF for CFc000096852 (DG(9M5/11M5/0:0))

PDB for CFc000096852 (DG(9M5/11M5/0:0))

3D PDB for CFc000096852 (DG(9M5/11M5/0:0))

SMILES for CFc000096852 (DG(9M5/11M5/0:0))

INCHI for CFc000096852 (DG(9M5/11M5/0:0))

Structure for CFc000096852 (DG(9M5/11M5/0:0))

3D Structure for CFc000096852 (DG(9M5/11M5/0:0))