Bovine Metabolome Database: Showing metabocard for TG(14:0/16:1(9Z)/15:0) (BMDB0097223)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:49:22 UTC

Update Date

2020-04-22 19:03:06 UTC

BMDB ID

BMDB0097223

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/16:1(9Z)/15:0)

Description

TG(14:0/16:1(9Z)/15:0) 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(14:0/16:1(9Z)/15:0) is made up of one tetradecanoyl(R1), one 9Z-hexadecenoyl(R2), and one pentadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-palmitoleoyl-3-pentadecanoyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-pentadecanoyl-glycerol	HMDB
TAG(14:0/16:1/15:0)	HMDB
TAG(45:1)	HMDB
TG(14:0/16:1/15:0)	HMDB
TG(45:1)	HMDB
Tracylglycerol(14:0/16:1/15:0)	HMDB
Tracylglycerol(45:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/16:1(9Z)/15:0)	Lipid Annotator

Chemical Formula

C₄₈H₉₀O₆

Average Molecular Weight

763.242

Monoisotopic Molecular Weight

762.673740618

IUPAC Name

(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

Traditional Name

(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,45H,4-18,20-21,23-44H2,1-3H3/b22-19-/t45-/m0/s1

InChI Key

NIDCFWLECXEARS-ZOATTWBSSA-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	10.5	ALOGPS
logP	17.23	ChemAxon
logS	-7.8	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	46	ChemAxon
Refractivity	228.6 m³·mol⁻¹	ChemAxon
Polarizability	101.1 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	splash10-001i-0000000900-905988f3def33dc24bd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-905988f3def33dc24bd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c79-0000090200-7069ca9fe5b2ddb3309e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pkc-0090010100-4c9ceae7f772ef355769	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05bf-0090000000-591f944406f9d9b792de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-2190000000-74ce05d32907270d7a7e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000900-52d989ae18b62de585a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-da45b8113907c5f75b01	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-da45b8113907c5f75b01	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i8-0040090400-e59e76ff0f5ad2efb86b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3040043900-c93b7aacd419d1098353	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9430027300-9f86f7b4c24d952b064b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053l-3292011000-a3ad57448cbe80fb7f84	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090060800-6c4f18d1f0e35fdab8c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o0-0090010000-276b32538a53b93bd245	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-0090010000-f4e3412b2a435eb85929	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-72584552b0396d2d8ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-72584552b0396d2d8ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-0010090200-871b5b1a64d173377a87	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

HMDB0042302

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

131753444

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(14:0/16:1(9Z)/15:0) (BMDB0097223)

Structure for BMDB0097223 (TG(14:0/16:1(9Z)/15:0))