ContaminantDB: N-Acetoxymethylflindersine

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:59:12 UTC

Update Date

2016-11-09 01:20:51 UTC

Accession Number

CHEM033180

Identification

Common Name

N-Acetoxymethylflindersine

Class

Small Molecule

Description

N-Acetoxymethylflindersine is found in fruits. N-Acetoxymethylflindersine is an alkaloid from leaves of Zanthoxylum simulans (Szechuan pepper).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetic acid	HMDB

Chemical Formula

C₁₇H₁₇NO₄

Average Molecular Mass

299.321 g/mol

Monoisotopic Mass

299.116 g/mol

CAS Registry Number

149998-45-8

IUPAC Name

{2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetate

Traditional Name

{2,2-dimethyl-5-oxopyrano[3,2-c]quinolin-6-yl}methyl acetate

SMILES

CC(=O)OCN1C(=O)C2=C(OC(C)(C)C=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3

InChI Key

JXPDGNCKRXEJET-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Alkyl aryl ether
Pyridinone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.21 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.54	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-1.2	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	3	ChemAxon
Refractivity	82.54 m³·mol⁻¹	ChemAxon
Polarizability	31.54 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	splash10-002f-5190000000-aef43592fef09517a6fa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0udi-0029000000-5981920ec32d19a731e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-1091000000-7e52fa6bd7986cc4cbef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-6390000000-db0467654c8ae788c899	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-eaa56d22f876ac0ae0fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1090000000-191520557a26e9711ae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4290000000-73ed0c968075507856d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0090000000-d7edff1046bc6010e163	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-174ffcbc6ecf8ec62d3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03gi-0390000000-ea91d9faada7152a26d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-fbc2d0a30ba98f88c3ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-3e52fabcb0d03e969750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0075-0980000000-b54dfc1ae845f5c49703	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

HMDB0039879

FooDB ID

FDB019538

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054250

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9464539

ChEBI ID

Not Available

PubChem Compound ID

11289552

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.

N-Acetoxymethylflindersine (CHEM033180)

Structure for CHEM033180: N-Acetoxymethylflindersine