ContaminantDB: Reticulatain 2

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:24:12 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028359

Identification

Common Name

Reticulatain 2

Class

Small Molecule

Description

Uvariamicin III is found in fruits. Uvariamicin III is isolated from Annona species.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₇H₆₈O₅

Average Molecular Mass

592.933 g/mol

Monoisotopic Mass

592.507 g/mol

CAS Registry Number

166022-36-2

IUPAC Name

3-(16-{[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy}hexadecyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(16-{[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy}hexadecyl)-5-methyl-5H-furan-2-one

SMILES

CCCCCCCCCCC(O)C1CCC(COCCCCCCCCCCCCCCCCC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-35(38)36-28-27-34(42-36)31-40-29-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-33-30-32(2)41-37(33)39/h30,32,34-36,38H,3-29,31H2,1-2H3

InChI Key

VVRFLFPCWOLOIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.0e-05 g/L	ALOGPS
logP	9.44	ALOGPS
logP	11.51	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	175.69 m³·mol⁻¹	ChemAxon
Polarizability	77.9 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fv-6397410000-4919cbfb58196f1a58c8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-5029221000-70c54313af1d49548ead	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Reticulatain 2,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0113090000-3d8cc516b3630fe414c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3925350000-bf4d2dfd8ad0a4d06b65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdx-5936320000-ea77e36d4a21baff6ac7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0011090000-65a5b8d8f184326ae6e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006y-2566290000-f1a9bd7275087e2067d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-022c-2292000000-b3537e25979c7c5fe9bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1001190000-bdbf9d92a66d3d20b6b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-5434090000-ca792d44ac3e2048beaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0frb-9623030000-e9e8dab4eda93ab20c42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0110290000-a85d3429382ed6bcb605	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054n-2000190000-9e1a56bf3da16854e1e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05a5-9113100000-348e6215bc5b3c709193	Spectrum