Milk Composition Database: Showing metabocard for DG(16:1(9Z)/20:1(11Z)/0:0)[iso2] (BMDB0062624)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:08:56 UTC

Update Date

2020-06-04 20:21:05 UTC

MCDB ID

BMDB0062624

Secondary Accession Numbers

BMDB62624

Metabolite Identification

Common Name

DG(16:1(9Z)/20:1(11Z)/0:0)[iso2]

Description

DG(16:1(9Z)/20:1(11Z)/0:0), also known as diacylglycerol(36:2) or DAG(16:1/20:1), belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, DG(16:1(9Z)/20:1(11Z)/0:0) is considered to be a diradylglycerol lipid molecule. DG(16:1(9Z)/20:1(11Z)/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₇₂O₅

Average Molecular Weight

621.0

Monoisotopic Molecular Weight

620.537975418

IUPAC Name

(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate

Traditional Name

(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m1/s1

InChI Key

FBCDXXQBGHZSLI-AVWHJSSGSA-N

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.26	ALOGPS
logP	13.06	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	81.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-0039002000-820d938176befe679c7c	2016-09-19	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	25 +/- 2 uM	PMID: 30994344	details
Detected and Quantified	55 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	118 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	2.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for DG(16:1(9Z)/20:1(11Z)/0:0)[iso2] (BMDB0062624)

Structure for BMDB0062624 (DG(16:1(9Z)/20:1(11Z)/0:0)[iso2])