Showing Compound 3-Hydroxy-carbofuran (FDB010745)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:17 UTC

Update date

2018-05-28 22:24:44 UTC

Primary ID

FDB010745

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Hydroxy-carbofuran

Description

3-Hydroxy-carbofuran belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 3-Hydroxy-carbofuran.

CAS Number

16655-82-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-[(3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidate	Generator
2,3-dihydro-2,2-Dimethyl-3,7-benzofurandiol 7-(methylcarbamate)	HMDB
2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(methylcarbamate)	db_source
3-Hydroxycarbofuran	HMDB
3-hydroxycarbofuran	biospider
Carbofuran 3-OH	HMDB
Carbofuran 3-oh	biospider
Carbofuran, 3-hydroxy	HMDB
Carbofuran-3-hydroxy	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.32 m³·mol⁻¹	ChemAxon
Polarizability	24.11 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

C12H15NO4

IUPAC name

1-[(3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

InChI Identifier

InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)

InChI Key

RHSUJRQZTQNSLL-UHFFFAOYSA-N

Isomeric SMILES

CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O

Average Molecular Weight

237.2518

Monoisotopic Molecular Weight

237.100107973

Classification

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Carbamic acid ester
Secondary alcohol
Carbonic acid derivative
Oxacycle
Ether
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Ingestion

Source:

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 60.75%; H 6.37%; N 5.90%; O 26.97%	DFC
Melting Point	Mp 138-140°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-000i-5900000000-ed0a95752e4bcc2a2ba1	2014-09-20	View Spectrum
Predicted GC-MS	3-Hydroxy-carbofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fb9-2900000000-bccfd3c2b7dd6bc7cd60	Spectrum
Predicted GC-MS	3-Hydroxy-carbofuran, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-009i-9253000000-4954c89752fc46a788d7	Spectrum
Predicted GC-MS	3-Hydroxy-carbofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Hydroxy-carbofuran, 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	splash10-001r-6960000000-a1909e66d809a25fe43d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-3910000000-b3591c0a88cb24c91ca2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9600000000-66a6333a6c9d97fbe5a3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9360000000-55c7f9f76f92b81bf467	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9640000000-ac9828994865dfb50417	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-bd5c18e219b49ae7e689	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-deedf8c4f853ea83479f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-0940000000-53ac6d034f4c8f5fb4f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1900000000-1d5d095f687cc44e2950	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0910000000-b1a6a49b11c0bb827387	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-76ac2ca0fa4a20581e4c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-7900000000-23cbb7cc9b2c3480b549	2021-09-25	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

26024

ChEMBL ID

CHEMBL1867082

KEGG Compound ID

Not Available

Pubchem Compound ID

27975

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32775

CRC / DFC (Dictionary of Food Compounds) ID

DKX44-X:FOJ50-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Processing...

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 3-Hydroxy-carbofuran (FDB010745)

Structure for FDB010745 (3-Hydroxy-carbofuran)