Showing Compound Fusarochromanone (FDB011569)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:43 UTC

Update date

2019-11-26 03:05:05 UTC

Primary ID

FDB011569

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Fusarochromanone

Description

Fusarochromanone 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. Based on a literature review a significant number of articles have been published on Fusarochromanone.

CAS Number

104653-89-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Showing 1 to 7 of 7 entries

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

Chemical Formula

C15H20N2O4

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

292.3303

Monoisotopic Molecular Weight

292.142307138

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Environmental contaminant

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 61.63%; H 6.90%; N 9.58%; O 21.89%	DFC
Melting Point	Mp 132-134°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Fusarochromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03gi-9160000000-911f6e2c05f8c83d6895	Spectrum
Predicted GC-MS	Fusarochromanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0un9-9531000000-ab77733c94cd426f378d	Spectrum
Predicted GC-MS	Fusarochromanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0090000000-3daad439f2f6e144b3f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07xr-4090000000-87a3ddf16cdc4ad32a75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdi-9870000000-dd4f3bf02841ae7aff31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-ef84d981eb7b31876e2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-5190000000-24f288f8a5cb637ab0b0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-7940000000-df6c596b57ae4bc2080b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-8ba374a0e6b752552e20	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0090000000-dae96434b0d023514750	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002o-1920000000-11175b59deb428cf7f24	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-0190000000-95482c9600d1cdd6874c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1590000000-425a73391e0c6daa1cf8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3590000000-77d6fb3c2afbd6a90d32	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

96933

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

107777

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33514

CRC / DFC (Dictionary of Food Compounds) ID

GQS68-F:GQS68-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023941

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Fusarochromanone (FDB011569)

Structure for FDB011569 (Fusarochromanone)