Livestock Metabolome Database: Showing metabocard for TG(18:0/18:0/18:0) (LMDB00742)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 17:45:56 UTC

Update Date

2018-04-30 22:13:30 UTC

Lmdb

LMDB00742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(18:0/18:0/18:0)

Description

TG(18:0/18:0/18:0) 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(18:0/18:0/18:0) is made up of one octadecanoyl(R1), one octadecanoyl(R2), and one octadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Di(octadecanoyloxy)propyl octadecanoate	ChEBI
Glyceryl tristearate	ChEBI
Stearic acid triglycerin ester	ChEBI
Stearin	ChEBI
Trioctadecanoin	ChEBI
Trioctadecanoylglycerol	ChEBI
Tristearin	ChEBI
Tristearoyl-sn-glycerol	ChEBI
2,3-Di(octadecanoyloxy)propyl octadecanoic acid	Generator
Glyceryl tristearic acid	Generator
Stearate triglycerin ester	Generator
1-Stearoyl-2-stearoyl-3-stearoyl-glycerol	HMDB
TAG(18:0/18:0/18:0)	HMDB
TAG(54:0)	HMDB
TG(54:0)	HMDB
Tracylglycerol(18:0/18:0/18:0)	HMDB
Tracylglycerol(54:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Stearic acid triglyceride	HMDB
Tristearoylglycerol	HMDB
1-Octadecanoyl-2-octadecanoyl-3-octadecanoyl-glycerol	HMDB
TG(18:0/18:0/18:0)	Lipid Annotator

Chemical Formula

C₅₇H₁₁₀O₆

Average Molecular Weight

891.4797

Monoisotopic Molecular Weight

890.830241252

IUPAC Name

1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

stearin

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

InChI Key

DCXXMTOCNZCJGO-UHFFFAOYSA-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

triglyceride (CHEBI:45956 )
Triacylglycerols (LMGL03010002 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

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	10.68	ALOGPS
logP	21.59	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	56	ChemAxon
Refractivity	268.9 m³·mol⁻¹	ChemAxon
Polarizability	122.4 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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1268019000-bea2c9645ee3c4900166	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1268019000-bea2c9645ee3c4900166	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1268019000-bea2c9645ee3c4900166	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1268019000-bea2c9645ee3c4900166	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-2e72f9bb2fcaaf828b27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-0000009061-f9334cb97067aff8107c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053i-0043006090-aeaea3ab6b0a4236072a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bu0-0049003010-e3bfb827784335c5edd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2095012000-957fb0240d12665dad8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-79fc8ab666c6e84b1368	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dq-0090009090-e13cd3f8ab7c7e9c1b7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-5120003390-7c67e17e3ae00ed1084f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-9140102310-25b723724b97b6004b57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-5397211000-3ff6387ac1ed487a7280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-1ad7310063865c7c08ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-0010009061-4c61e1bfc065714b1855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-b360d413a092fefef62e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum