Showing Compound TG(18:1(11Z)/18:0/18:1(9Z)) (FDB099000)

Record Information

Version

1.0

Creation date

2020-04-05 06:39:54 UTC

Update date

2020-04-06 23:42:10 UTC

Primary ID

FDB099000

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(18:1(11Z)/18:0/18:1(9Z))

Description

TG(18:1(11Z)/18:0/18:1(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(18:1(11Z)/18:0/18:1(9Z)) is made up of one 11Z-octadecenoyl(R1), one octadecanoyl(R2), and one 9Z-octadecenoyl(R3).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-(11Z-Octadecenoyl)-2-octadecanoyl-3-(9Z-octadecenoyl)-glycerol	HMDB
1-Vaccenoyl-2-stearoyl-3-oleoyl-glycerol	HMDB
TAG(18:1/18:0/18:1)	HMDB
TAG(18:1n7/18:0/18:1n9)	HMDB
TAG(18:1W7/18:0/18:1W9)	HMDB
TAG(54:2)	HMDB
TG(18:1(11Z)/18:0/18:1(9Z))	Lipid Annotator
TG(18:1/18:0/18:1)	HMDB
TG(18:1n7/18:0/18:1n9)	HMDB
TG(18:1W7/18:0/18:1W9)	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	7.5e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	20.87	ChemAxon
logS	-8.1	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	54	ChemAxon
Refractivity	271.13 m³·mol⁻¹	ChemAxon
Polarizability	119.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C57H106O6

IUPAC name

(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate

InChI Identifier

InChI=1S/C57H106O6/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/h19,22,26,29,54H,4-18,20-21,23-25,27-28,30-53H2,1-3H3/b22-19-,29-26-/t54-/m0/s1

InChI Key

KJYGXQGWSAFIIC-DTQXGNIZSA-N

Isomeric SMILES

[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

Average Molecular Weight

887.469

Monoisotopic Molecular Weight

886.798941133

Classification

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

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-0000009030-0d64ba92005fb94d40c1	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01qi-0090004030-909e62485c43d18d7368	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0091001000-62b6f0a0e0a219a09de4	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1091000000-7ce7c0c28ef1f8e548d6	2017-10-06	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05n0-4330005590-4e0c68a5c28efa6ac565	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9150003610-6728e1665e6193e8d22a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2392002000-ad22a42505108a8c3193	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dio-0040009040-0af3763ea8221bc482dc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0054008090-9f4bda009c86fd4e9bde	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-0029001000-bf6db0e34abc505d3c1a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2079011000-ef88a6d4e61106bc1cdf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-0010009030-9af23d2f6cc6febff06f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

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ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

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Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

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Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

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Old DFC IDS

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Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

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Content Reference

Showing Compound TG(18:1(11Z)/18:0/18:1(9Z)) (FDB099000)

Structure for FDB099000 (TG(18:1(11Z)/18:0/18:1(9Z)))