Bovine Metabolome Database: Showing metabocard for TG(16:1(9Z)/15:0/16:1(9Z)) (BMDB0102555)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 03:44:56 UTC

Update Date

2020-04-22 19:36:48 UTC

BMDB ID

BMDB0102555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tracylglycerol(16:1/15:0/16:1)	HMDB
Triacylglycerol	HMDB
TAG(47:2)	HMDB
TAG(16:1/15:0/16:1)	HMDB
Triglyceride	HMDB
Tracylglycerol(47:2)	HMDB
TG(16:1/15:0/16:1)	HMDB
TG(47:2)	HMDB
1-(9Z-Hexadecenoyl)-2-pentadecanoyl-3-(9Z-hexadecenoyl)-glycerol	HMDB
1-Palmitoleoyl-2-pentadecanoyl-3-palmitoleoyl-glycerol	HMDB
TG(16:1(9Z)/15:0/16:1(9Z))	Lipid Annotator

Chemical Formula

C₅₀H₉₂O₆

Average Molecular Weight

789.2619

Monoisotopic Molecular Weight

788.689390676

IUPAC Name

3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate

Traditional Name

3-[(9Z)-hexadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-47(56-50(53)44-41-38-35-32-27-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,47H,4-18,21,24-46H2,1-3H3/b22-19-,23-20-

InChI Key

AVFPBQUWBFZKNB-IKJQKJQYSA-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	10.63	ALOGPS
logP	17.76	ChemAxon
logS	-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	47	ChemAxon
Refractivity	238.92 m³·mol⁻¹	ChemAxon
Polarizability	103.66 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 (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-395ff9852bdde9f527cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-395ff9852bdde9f527cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0000090300-09e299f1abdb7c0fbbd7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-d7b6a19402b4c372686c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-d7b6a19402b4c372686c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-0010090300-396d9b87bc02f4a8d5ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-7ae17ac6d2f287f45aab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-7ae17ac6d2f287f45aab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000090-7ae17ac6d2f287f45aab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0090070700-76527477a66702f65eae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-0090010000-9b2c0fa4f0b624db5f5e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-1003-1091010000-f5a120742f437fab4a0e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002r-2150053900-3b5280876cf7422abc4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9250125200-944ec89c2002b1005dc3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1290022000-25d0e33f90f57d4dbb6b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-996d686446c80fa7d66f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-996d686446c80fa7d66f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xr8-0040090400-2d15a1982f42eb17e3cb	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

HMDB0048435

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

131759272

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(16:1(9Z)/15:0/16:1(9Z)) (BMDB0102555)

Structure for BMDB0102555 (TG(16:1(9Z)/15:0/16:1(9Z)))