ContaminantDB: Pandamarilactone 1

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:55:22 UTC

Update Date

2016-11-09 01:20:50 UTC

Accession Number

CHEM033089

Identification

Common Name

Pandamarilactone 1

Class

Small Molecule

Description

Pandamarilactone 1 is an alkaloid from leaves of Pandanus amaryllifolius. Pandamarilactone 1 is a food flavouring.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Mass

317.380 g/mol

Monoisotopic Mass

317.163 g/mol

CAS Registry Number

152606-63-8

IUPAC Name

3-methyl-6-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

Traditional Name

3-methyl-6-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}-1-oxa-6-azaspiro[4.5]dec-3-en-2-one

SMILES

CC1=C\C(OC1=O)=C\CCCN1CCCCC11OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C18H23NO4/c1-13-11-15(22-16(13)20)7-3-5-9-19-10-6-4-8-18(19)12-14(2)17(21)23-18/h7,11-12H,3-6,8-10H2,1-2H3/b15-7-

InChI Key

IMWDTVAWMRQOGN-CHHVJCJISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
2-furanone
Dicarboxylic acid or derivatives
Piperidine
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.22 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	3.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.63 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-05br-9770000000-c6424db4e930a28f9fb7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-0296000000-cb04a84d328185f6673b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052e-5290000000-fcb5bc7da009f7376cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdl-9400000000-3ee92bf4c72a1433e464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01bc-1094000000-4cfcc17b3cd423f648d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1290000000-56b7ab8797106fb8c622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0100-3980000000-d03da1b4f03306ba9259	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-d26f136693273dfd7485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5396000000-9298a822a9e0b7ba46ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07xr-3920000000-2ccd9bd654a7288d307b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0029000000-8a67d3309454778dbcc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fyo-0193000000-8b45daf0561c0d9e0ebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8c-0490000000-4711f585c05cc2d4d52e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039765

FooDB ID

FDB019413

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057104

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30794765

ChEBI ID

173256

PubChem Compound ID

102224960

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Pandamarilactone 1 (CHEM033089)

Structure for CHEM033089: Pandamarilactone 1