ContaminantDB: MFA

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:46:34 UTC

Update Date

2016-11-09 01:18:12 UTC

Accession Number

CHEM026080

Identification

Common Name

MFA

Class

Small Molecule

Description

Mfa is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Mfa can be found in french plantain, which makes mfa a potential biomarker for the consumption of this food product. MFA may refer to: .

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₃

Average Molecular Mass

418.568 g/mol

Monoisotopic Mass

418.251 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl (2R,14S,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-diene-5-carboxylate

Traditional Name

methyl (2R,14S,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-diene-5-carboxylate

SMILES

COC(=O)C1=CC2=CCC3C4CC[C@H](C(=O)C5=CC=CC=C5)[C@@]4(C)CCC3[C@@]2(C)CC1

InChI Identifier

InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1

InChI Key

AGWLVIYLIXLESA-GCUODRBBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Alkyl-phenylketone
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Monocyclic benzene moiety
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00054 g/L	ALOGPS
logP	5.56	ALOGPS
logP	5.85	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.74	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.24 m³·mol⁻¹	ChemAxon
Polarizability	49.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	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	splash10-014i-0115900000-eb36bd6fa2bdaa2fa82c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0769400000-2edb828ce8103ab35ec1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0792000000-22c6fd3cd0d6f3f066b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-e154a6f75f021be6dfc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1104900000-4efec48a46943f6a5ffe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdi-6429200000-1762f143352a7d7248c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0006900000-f8b554d8084f0b201858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pvi-0439700000-7a4aa033f7f46f6a773f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-7928200000-b14c5ccf172005bfd753	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0009800000-5adf6693af93b3f4d160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0005900000-0a5dc0ce8ff5ee359475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1001900000-228336e0b8c7948a255d	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

HMDB0302785

FooDB ID

FDB006239

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

MFA

Chemspider ID

30792463

ChEBI ID

Not Available

PubChem Compound ID

44143572

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

MFA (CHEM026080)

Structure for CHEM026080: MFA