ContaminantDB: Tripetroselinin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:31 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025102

Identification

Common Name

Tripetroselinin

Class

Small Molecule

Description

Tripetroselinin is found in herbs and spices. Tripetroselinin is a constituent of some Umbelliferae seed oils, e.g. parsley (Petroselinum) species

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Tri(cis-6-octadecenoyl)glycerol	HMDB
Glycerol cis-6-octadecenoate	HMDB
Glyceryl tripetroselinate	HMDB
1,3-Bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoic acid	Generator

Chemical Formula

C₅₇H₁₀₄O₆

Average Molecular Mass

885.432 g/mol

Monoisotopic Mass

884.783 g/mol

CAS Registry Number

3296-43-3

IUPAC Name

1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate

Traditional Name

1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate

SMILES

CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC

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/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+

InChI Key

SEMJUQWPYRYUOY-GMHCBVOVSA-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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.1e-06 g/L	ALOGPS
logP	10.85	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	118.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-7ebc474373ce1c8c3388	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-7ebc474373ce1c8c3388	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0000009061-c361cdac983d0cdffd59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2210002090-e3ef77b004eb2abed401	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-6470006980-4b73512d5ab314ef1373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0l2f-3543202940-02d132ad3f45b99923cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-c3421f8aa464f3fa874b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-c3421f8aa464f3fa874b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a56-0090009090-5cd9bd7ec393b6ab51f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0043035090-c15d89f23b768e53a7df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0079013010-17ecd587592695bc53c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-0097004000-7afbf3d4ec3633ecfa20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-b51e216d371e6bc4a198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-b51e216d371e6bc4a198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0010009061-6d3b331ae3f28cb28612	Spectrum