ContaminantDB: Pandanamine

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:39:00 UTC

Update Date

2016-11-09 01:19:00 UTC

Accession Number

CHEM030094

Identification

Common Name

Pandanamine

Class

Small Molecule

Description

Pandanamine is a food flavouring. Pandanamine is an alkaloid from Pandanus amaryllifoliu

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pandanamine	MeSH

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Mass

317.380 g/mol

Monoisotopic Mass

317.163 g/mol

CAS Registry Number

Not Available

IUPAC Name

(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}amino)butylidene]-2,5-dihydrofuran-2-one

Traditional Name

(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}amino)butylidene]furan-2-one

SMILES

CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1

InChI Identifier

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

InChI Key

UFHQEIRNGIAWOB-DUGOVBPYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Dicarboxylic acid or derivatives
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Secondary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	0.016 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.51 m³·mol⁻¹	ChemAxon
Polarizability	35.66 Å³	ChemAxon
Number of Rings	2	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	splash10-002r-7920000000-50d7d9afe25004b2b000	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-0297000000-78cd4efd2f1bbcbf26d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufv-7891000000-8b2ed4f59c0e710aaba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9800000000-29da80b1ccfcc14dc318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1059000000-6d19bb1709c814bcd1fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-6279000000-a9b2e51d891acc8b7c96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bi-8690000000-2650633e9696d000e5e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0059000000-564851365fb8e01655cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-5091000000-6e6fa64158119e3bcdde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9310000000-50b43f75f2658925137e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0059000000-9e310ddfb6677d147238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-0391000000-580522fa675addeae3c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0930000000-8f8b7e41fc4779f39a27	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

HMDB0036359

FooDB ID

FDB015234

Phenol Explorer ID

Not Available

KNApSAcK ID

C00043221

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

556869

ChEBI ID

174314

PubChem Compound ID

641595

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.

Pandanamine (CHEM030094)

Structure for CHEM030094: Pandanamine