ChemFOnt: Showing chemical card for MFA (CFc000282301)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:31 UTC

Chemfont ID

CFc000282301

Molecule Identification

Common Name

MFA

Definition

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: .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₃

Average Molecular Weight

418.5678

Monoisotopic Molecular Weight

418.250794954

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

CAS Registry Number

None

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

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302785)

Food

Fruit

Tropical fruit

French plantain (FooDB: FOOD00436)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302785

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006239

KNApSAcK ID

Not Available

Chemspider ID

30792463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MFA

METLIN ID

Not Available

PubChem Compound

44143572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for MFA (CFc000282301)

MOL for CFc000282301 (MFA)

3D MOL for CFc000282301 (MFA)

3D SDF for CFc000282301 (MFA)

3D-SDF for CFc000282301 (MFA)

PDB for CFc000282301 (MFA)

3D PDB for CFc000282301 (MFA)

SMILES for CFc000282301 (MFA)

INCHI for CFc000282301 (MFA)

Structure for CFc000282301 (MFA)

3D Structure for CFc000282301 (MFA)