ContaminantDB: 15-Oleoylsolamin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:38:21 UTC

Update Date

2016-11-09 01:19:00 UTC

Accession Number

CHEM030077

Identification

Common Name

15-Oleoylsolamin

Class

Small Molecule

Description

15-Oleoylsolamin is found in fruits. 15-Oleoylsolamin is a constituent of Annona muricata (soursop)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15-(9-Octadecenoyl)solamin	HMDB
Amanil fast yellow BX	HMDB
Atlantic fast yellow FFX	HMDB
Benzanil supra yellow GX	HMDB
C.I. direct yellow 29	HMDB
C.I. direct yellow 29, disodium salt (8ci)	HMDB
Chloramine yellow g	HMDB
Chloramine yellow R	HMDB
Chrome leather yellow BRL	HMDB
Chrome leather yellow or	HMDB
Cuprodiazol light yellow JR	HMDB
Diamine supra yellow RT	HMDB
Diaphtamine fast yellow b	HMDB
Diazol fast yellow b	HMDB
Diazol light yellow jma	HMDB
Direct fast light yellow b	HMDB
Direct fast yellow b	HMDB
Direct yellow 29	HMDB
Durazol paper yellow GR	HMDB
Durazol yellow	HMDB
Durazol yellow GR	HMDB
Durazol yellow GRP	HMDB
Eliamina yellow RT	HMDB
Enianil fast yellow b	HMDB
Enianil light yellow RT	HMDB
Fastusol yellow LRTP-CF	HMDB
Fenaluz yellow 2R	HMDB
Helion yellow BRL	HMDB
Hispaluz yellow b	HMDB
Kca light fast yellow RT	HMDB
Oxyphenine R	HMDB
Pontamine fast yellow BBL	HMDB
Saturn yellow LRT	HMDB
Sirius supra yellow RT	HMDB
Solar yellow b	HMDB
Solius light yellow RT	HMDB
Solophenyl yellow BRL	HMDB
Solophenyl yellow FL	HMDB
Tertrodirect fast yellow RT	HMDB
Tertrodirect yellow CX	HMDB
Tetramine fast yellow WB extra	HMDB
Triantine fast yellow RT	HMDB
Triantine light yellow RT	HMDB
1-[5-(1-Hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₃H₉₆O₆

Average Molecular Mass

829.326 g/mol

Monoisotopic Mass

828.721 g/mol

CAS Registry Number

213313-62-3

IUPAC Name

1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoate

Traditional Name

1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-5H-furan-3-yl)tridecyl (9E)-octadec-9-enoate

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+

InChI Key

CYNQUXCKSVIOBA-ISLYRVAYSA-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
Long chain fatty alcohol
Fatty alcohol ester
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	1.7e-05 g/L	ALOGPS
logP	10.63	ALOGPS
logP	17.93	ChemAxon
logS	-7.7	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	82.06 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	249.91 m³·mol⁻¹	ChemAxon
Polarizability	110.64 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00os-0160061390-e880f7bd05a1761cb1c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0390020710-60aeb3804e75821f6ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-0241020900-fda4d59d902cb50772bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0050040390-8f687a6bf7476dcff989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03yi-1291082140-fe39002c05ffc03ef309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-029x-2091070000-75501a1ca88053e87476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-1120021190-613aef645af8821c2c85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1000000490-1c3a876807391455869f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9500010100-bc9eb322c6581755dcef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0020001090-cc4fe46a061700bd537b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-5093013280-4890d11267e6730a29bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0900-9251000010-d901d28d54bf70fd7ead	Spectrum