Bovine Metabolome Database: Showing metabocard for TG(15:0/18:1(11Z)/18:0) (BMDB0098019)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 17:55:12 UTC

Update Date

2020-04-22 19:08:07 UTC

BMDB ID

BMDB0098019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(15:0/18:1(11Z)/18:0)

Description

TG(15:0/18:1(11Z)/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(15:0/18:1(11Z)/18:0) is made up of one pentadecanoyl(R1), one 11Z-octadecenoyl(R2), and one octadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-(11Z-octadecenoyl)-3-octadecanoyl-glycerol	HMDB
1-Pentadecanoyl-2-vaccenoyl-3-stearoyl-glycerol	HMDB
TAG(15:0/18:1/18:0)	HMDB
TAG(51:1)	HMDB
TG(15:0/18:1/18:0)	HMDB
TG(51:1)	HMDB
Tracylglycerol(15:0/18:1/18:0)	HMDB
Tracylglycerol(51:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/18:1(11Z)/18:0)	Lipid Annotator

Chemical Formula

C₅₄H₁₀₂O₆

Average Molecular Weight

847.404

Monoisotopic Molecular Weight

846.767641004

IUPAC Name

(2S)-1-(octadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate

Traditional Name

(2S)-1-(octadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m0/s1

InChI Key

KWCLNLBHMAVVEV-KMIVGPLPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Adiposome
Cell membrane
Membrane

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	10.69	ALOGPS
logP	19.9	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	256.21 m³·mol⁻¹	ChemAxon
Polarizability	113.42 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-6942b20d755c5ceed4ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-6942b20d755c5ceed4ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0901-0000094030-5d84067ec016d2934967	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00sl-0090010010-5d1ad702a00c2b153a1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-0090000000-5de743dc0a275488ca34	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-1090000000-bbfd6e4977c84849173a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6020030390-778941d78d471c6a0ada	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9120010210-c461c80f0ff671d3ac98	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0600-6496030100-71ba6a7c2c5bdde7fe09	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-7efa901f448438413634	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-7efa901f448438413634	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0y4o-0090099090-5dd04f761c16850ec2cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0071051090-483a25bff7677652e5f0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bu0-0098011000-7b1334db2ea25c0f0839	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-0093010000-52afe99274c48fcdee8f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-16f674a111206aacacc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-16f674a111206aacacc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000090-16f674a111206aacacc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-85857a306981778e5ad1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-85857a306981778e5ad1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07vj-0020094030-af2474204419bdab39af	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0043223

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

131754350

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 TG(15:0/18:1(11Z)/18:0) (BMDB0098019)

Structure for BMDB0098019 (TG(15:0/18:1(11Z)/18:0))