ContaminantDB: Fusarochromanone

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:55:36 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027707

Identification

Common Name

Fusarochromanone

Class

Small Molecule

Description

Fusarochromanone is found in animal foods. Fusarochromanone is a mycotoxin produced by Fusarium roseum and the cereal fungus Fusarium equiseti (Fusarium graminearum). Affects growth and development of poultry.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-amino-6-(3-amino-4-Hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one, 9ci	HMDB
Fusarochromenone	HMDB, MeSH
TDP 1	HMDB
TDP-1	HMDB
5-Amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one	MeSH
TDP-1 Chromone	MeSH

Chemical Formula

C₁₅H₂₀N₂O₄

Average Molecular Mass

292.330 g/mol

Monoisotopic Mass

292.142 g/mol

CAS Registry Number

104653-89-6

IUPAC Name

5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one

SMILES

CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)CO)=C2N

InChI Identifier

InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3

InChI Key

COSICWYFCAPPJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Butyrophenone
Chromone
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Beta-aminoketone
Benzenoid
Vinylogous amide
1,2-aminoalcohol
Ketone
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Primary alcohol
Primary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
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	0.8 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	30.98 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	splash10-03gi-9160000000-911f6e2c05f8c83d6895	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0un9-9531000000-ab77733c94cd426f378d	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	splash10-004l-0090000000-3daad439f2f6e144b3f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07xr-4090000000-87a3ddf16cdc4ad32a75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdi-9870000000-dd4f3bf02841ae7aff31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-ef84d981eb7b31876e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-5190000000-24f288f8a5cb637ab0b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-7940000000-df6c596b57ae4bc2080b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-8ba374a0e6b752552e20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0090000000-dae96434b0d023514750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002o-1920000000-11175b59deb428cf7f24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0190000000-95482c9600d1cdd6874c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1590000000-425a73391e0c6daa1cf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3590000000-77d6fb3c2afbd6a90d32	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

HMDB0033514

FooDB ID

FDB011569

Phenol Explorer ID

Not Available

KNApSAcK ID

C00023941

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

96933

ChEBI ID

174090

PubChem Compound ID

107777

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.

Fusarochromanone (CHEM027707)

Structure for CHEM027707: Fusarochromanone