ContaminantDB: z-Clausenamide

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:03:13 UTC

Update Date

2016-11-09 01:19:22 UTC

Accession Number

CHEM031970

Identification

Common Name

z-Clausenamide

Class

Small Molecule

Description

z-Clausenamide is found in fruits. z-Clausenamide is an alkaloid from Clausena lansium (wampee).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,6-dihydro-5-Hydroxy-3-methyl-6-phenyl-3-benzazocin-4(3H)-one, 9ci	HMDB

Chemical Formula

C₁₈H₁₇NO₂

Average Molecular Mass

279.333 g/mol

Monoisotopic Mass

279.126 g/mol

CAS Registry Number

136173-85-8

IUPAC Name

5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one

Traditional Name

5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

SMILES

CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11-

InChI Key

VRSSZILNAITUII-QXMHVHEDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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	0.18 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.04 m³·mol⁻¹	ChemAxon
Polarizability	29.67 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	splash10-054o-2960000000-172af1c2592f2b8116db	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positive	splash10-00bi-5973000000-1be45af0137ee10ef99e	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	splash10-001i-0090000000-e530c33fff76e41e2976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1590000000-545f4779fb72be63ce23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvl-4910000000-3951a560041842b9f36d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-d2d3486094f006e78cce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1090000000-280524c75ae3244c3231	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-4b68e0f7a32781b8fc13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-bd45e33ef120e75a6eb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-1890000000-e0a5ebd3a6b885e48f9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-7910000000-6e7ed5ebf7fb23fda4f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-50cc1ea4c83b57b666b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-0290000000-5384430f52cba0d8ba52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ou-1790000000-62283e9c6fdb1e2260fd	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

HMDB0038621

FooDB ID

FDB018015

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055513

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014618

ChEBI ID

173984

PubChem Compound ID

131751228

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.

z-Clausenamide (CHEM031970)

Structure for CHEM031970: z-Clausenamide