Showing Compound TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso] (FDB094046)

Record Information

Version

1.0

Creation date

2019-10-22 17:29:15 UTC

Update date

2020-04-06 23:43:26 UTC

Primary ID

FDB094046

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]

Description

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

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(Z)-9-Octadecenoate, 1,2,3-propanetriyl ester	Generator
(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester	ChEBI
1,2,3-Tri-(9Z-octadecenoyl)-glycerol	ChEBI
1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z-octadecenoyl)-glycerol	Lipid Annotator, HMDB
1-oleoyl-2-oleoyl-3-oleoyl-glycerol	Lipid Annotator, HMDB
Glycerin trioleate	ChEBI
Glycerin trioleic acid	Generator
Glycerol trioleate	ChEBI
Glycerol trioleic acid	Generator
Glycerol triolein	ChEBI

Showing 1 to 10 of 42 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.1e-06 g/L	ALOGPS
logP	10.82	ALOGPS
logP	20.51	ChemAxon
logS	-8.2	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	53	ChemAxon
Refractivity	272.25 m³·mol⁻¹	ChemAxon
Polarizability	116.96 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

C57H104O6

IUPAC name

1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

InChI Identifier

InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-

InChI Key

PHYFQTYBJUILEZ-IUPFWZBJSA-N

Isomeric SMILES

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

Average Molecular Weight

885.4321

Monoisotopic Molecular Weight

884.78329106

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

triglyceride (CHEBI:53753 )
Triacylglycerols (LMGL03010250 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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
MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-000i-0000000090-91d6e8bb3820a2b9ebde	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 46V, positive	splash10-000i-0025004090-32e831ad9bb94e656965	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 61V, positive	splash10-00kr-4689024020-7527d97fb03536363c5b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 77V, positive	splash10-00lb-6942000000-37f17691e5732c6d232b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 93V, positive	splash10-000t-7920000000-8d53f79404c44a257cbc	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 109V, positive	splash10-0532-9800000000-5ddd79d8af2c416bab4d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 123V, positive	splash10-0532-9700000000-e96406e89785ef71e711	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-0udi-0000019030-5f72f64cb14b99025263	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-03di-0158960000-bad288273f5f0ef006e8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-00or-0054190000-2d9cb5e1963a459c8830	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-0002-3940000000-daf7601cc0abe13d83fa	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 31V, positive	splash10-0udi-0000009000-6d75632a4c7e9871410c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 42V, positive	splash10-0uxr-5671009000-a4a6beef3d7f47884d90	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, positive	splash10-015a-9830001000-493c7832f4a4288ca519	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 63V, positive	splash10-00l2-9510000000-48886ae654cd58f8e05d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 74V, positive	splash10-05o1-9400000000-50d3f5f119ff86e93d72	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 84V, positive	splash10-05o1-9300000000-c9f83ff0d877bf07548b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 95V, positive	splash10-067j-9200000000-362946f8ec43e2da1de6	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 106V, positive	splash10-067j-9100000000-3cbc32304732b7cd617e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 127V, positive	splash10-067i-9100000000-975bad5ee71e2769d5a6	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-014i-0094041000-972891f073da867b3319	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 61V, positive	splash10-0072-2900000000-23da0caf841c568c5920	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-7ebc474373ce1c8c3388	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-7ebc474373ce1c8c3388	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0000009061-c361cdac983d0cdffd59	2017-10-04	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

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

Not Available

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

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Abiyuch	Expected but not quantified	Not Available	PATHBANK
Acerola	Expected but not quantified	Not Available	PATHBANK
Acorn	Expected but not quantified	Not Available	PATHBANK
Acorn squash	Expected but not quantified	Not Available	PATHBANK
Adzuki bean	Expected but not quantified	Not Available	PATHBANK
Agave	Expected but not quantified	Not Available	PATHBANK
Alaska blueberry	Expected but not quantified	Not Available	PATHBANK
Alaska wild rhubarb	Expected but not quantified	Not Available	PATHBANK
Albizia gummifera	Expected but not quantified	Not Available	PATHBANK
Alfalfa	Expected but not quantified	Not Available	PATHBANK