Bovine Metabolome Database: Showing metabocard for TG(24:0/18:0/24:1(15Z)) (BMDB0101268)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 01:25:25 UTC

Update Date

2020-04-22 19:28:39 UTC

BMDB ID

BMDB0101268

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(24:0/18:0/24:1(15Z))

Description

TG(24:0/18:0/24:1(15Z)) 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(24:0/18:0/24:1(15Z)) is made up of one tetracosanoyl(R1), one octadecanoyl(R2), and one 15Z-tetracosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Lignoceroyl-2-stearoyl-3-nervonoyl-glycerol	HMDB
1-Tetracosanoyl-2-octadecanoyl-3-(15Z-tetracosanoyl)-glycerol	HMDB
TAG(24:0/18:0/24:1)	HMDB
TAG(66:1)	HMDB
TG(24:0/18:0/24:1)	HMDB
TG(66:1)	HMDB
Tracylglycerol(24:0/18:0/24:1)	HMDB
Tracylglycerol(66:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(24:0/18:0/24:1(15Z))	Lipid Annotator

Chemical Formula

C₆₉H₁₃₂O₆

Average Molecular Weight

1057.809

Monoisotopic Molecular Weight

1057.00239197

IUPAC Name

(2S)-2-(octadecanoyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2S)-2-(octadecanoyloxy)-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C69H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h25,28,66H,4-24,26-27,29-65H2,1-3H3/b28-25-/t66-/m1/s1

InChI Key

PUWIFYFOPBIWJD-LBWHNTCBSA-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	10.62	ALOGPS
logP	26.56	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	67	ChemAxon
Refractivity	325.22 m³·mol⁻¹	ChemAxon
Polarizability	146.03 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	splash10-004i-9000000000-80115acc8d28feadf5a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-80115acc8d28feadf5a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gf-3000009400-419ff4b90e5037c3f5c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066s-2039000300-c1016f7a66bb130cce0d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0019000100-1e213395a2ecb9288c1f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2049000000-4ab581ac6b260f955b46	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-9028005400-7e62320b02684168023d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cdi-0029301000-d63c26002d98c921b894	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1029201000-ff6768208f9265d2bfa9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9041001200-df6001184d681f8c2bac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06dr-9572103210-d178593ff4c64d22233c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-5479701320-0aee9d7c243ac8852fdd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-81de77a775ac48a9e9f6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-81de77a775ac48a9e9f6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-81de77a775ac48a9e9f6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-4b4f8d81ef936fbfb806	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-4b4f8d81ef936fbfb806	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03vo-9009009900-9e52c3318998584353e3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-c0cb8e95a645914085dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-c0cb8e95a645914085dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gf-3001009400-09e8afc2fda7aebae6c8	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

HMDB0047085

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

131757929

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(24:0/18:0/24:1(15Z)) (BMDB0101268)

Structure for BMDB0101268 (TG(24:0/18:0/24:1(15Z)))