Bovine Metabolome Database: Showing metabocard for DG(18:0/15:0/0:0) (BMDB0007155)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:31:41 UTC

Update Date

2020-05-11 18:28:11 UTC

BMDB ID

BMDB0007155

Secondary Accession Numbers

BMDB07155

Metabolite Identification

Common Name

DG(18:0/15:0/0:0)

Description

DG(18:0/15:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(18:0/15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DG(18:0/15:0/0:0)	Lipid Annotator
1-stearoyl-2-pentadecanoyl-sn-glycerol	Lipid Annotator, HMDB
Diacylglycerol(33:0)	Lipid Annotator, HMDB
Diacylglycerol(18:0/15:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
DAG(18:0/15:0)	Lipid Annotator, HMDB
DAG(33:0)	Lipid Annotator, HMDB
DG(18:0/15:0)	Lipid Annotator, HMDB
1-octadecanoyl-2-pentadecanoyl-sn-glycerol	Lipid Annotator, HMDB
DG(33:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₆H₇₀O₅

Average Molecular Weight

582.938

Monoisotopic Molecular Weight

582.52232535

IUPAC Name

(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl octadecanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H70O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1

InChI Key

MFDDLXWAILMNJR-UMSFTDKQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

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	10.04	ALOGPS
logP	12.45	ChemAxon
logS	-7.5	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	35	ChemAxon
Refractivity	172.3 m³·mol⁻¹	ChemAxon
Polarizability	76.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-7193775000-96dd7a4ed399fda4ebe1	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(18:0/15:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1093050000-759578937d20df57a18d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-1090000000-eb47f2e76d8e6c3ba574	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lu-1190000000-de8e8e7b159677db1187	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000009000-49b2b159cdae957b2e78	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kh-0099071000-4f96c4e0b17bae382bcb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6z-0099036000-d11c6fd972037413bca0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-cdf45767eab8a4271d53	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-cdf45767eab8a4271d53	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03r0-0009000000-2df44bea42df0d836245	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000009000-e0eb2565984ef7efb01a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kh-0099071000-9de8a8e4cbea86efad44	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6z-0099036000-395643500f91d74a29d7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-005a-0191040000-90ffd9d13872b6b74112	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00os-4292010000-7be6103c6ad2ada2a3aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9561000000-bee1757e958c3da0d743	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

All Tissues

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
All Tissues	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0007155

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024349

KNApSAcK ID

Not Available

Chemspider ID

24765952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478047

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(18:0/15:0/0:0) (BMDB0007155)

Structure for BMDB0007155 (DG(18:0/15:0/0:0))