Bovine Metabolome Database: Showing metabocard for DG(18:1(9Z)/14:0/0:0) (BMDB0007211)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:32:48 UTC

Update Date

2020-05-11 18:28:57 UTC

BMDB ID

BMDB0007211

Secondary Accession Numbers

BMDB07211

Metabolite Identification

Common Name

DG(18:1(9Z)/14:0/0:0)

Description

DG(18:1(9Z)/14:0/0:0) 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(18:1(9Z)/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(9Z)-Octadecenoyl-2-tetradecanoyl-sn-glycerol	ChEBI
DG (18:1(9Z)/14:0/0:0)	ChEBI
Diglyceride	HMDB
DAG(18:1/14:0)	HMDB
DAG(32:1)	HMDB
Diacylglycerol(18:1/14:0)	HMDB
1-Oleoyl-2-myristoyl-sn-glycerol	HMDB
DG(32:1)	HMDB
Diacylglycerol	HMDB
DG(18:1/14:0)	HMDB
Diacylglycerol(32:1)	HMDB
1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycerol	HMDB
DG(18:1(9Z)/14:0/0:0)	Lipid Annotator

Chemical Formula

C₃₅H₆₆O₅

Average Molecular Weight

566.8955

Monoisotopic Molecular Weight

566.491025222

IUPAC Name

(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m0/s1

InChI Key

HMLMESHNDWTNJR-ASUORMEESA-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

1,2-diacyl-sn-glycerol (CHEBI:75446 )

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	9.82	ALOGPS
logP	11.64	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	33	ChemAxon
Refractivity	168.82 m³·mol⁻¹	ChemAxon
Polarizability	73.97 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	splash10-0080-6984584000-f5498c14bb44eb1aaf42	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(18:1(9Z)/14:0/0:0),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, Positive	splash10-001i-0000090000-b10bae501036cc2e6a49	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0099090000-b52ed2072e40ba89d471	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0099090000-b891294f22488166d5f3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000090000-e397b91a89d2222952f3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0088090000-0adc22fca8ff6c4ed1fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0088090000-cf59c144cca4867b0207	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-017i-0092060000-cda522c04a9321f36418	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05e9-2091000000-18a2fc7318c3fd31830a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-1290000000-d1e1f8e5917a49bd8c44	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-42f8dfc382daebbac87b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000090000-42f8dfc382daebbac87b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-0009000000-940a5f42e0441de0c049	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ti-2591170000-d8606b7252d0df44fa7f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ds-5492010000-5ccc920c3296aafc6521	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08g0-9570000000-faf5dbdb141d62303506	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

HMDB0007211

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

53478086

PDB ID

Not Available

ChEBI ID

75446

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for DG(18:1(9Z)/14:0/0:0) (BMDB0007211)

Structure for BMDB0007211 (DG(18:1(9Z)/14:0/0:0))