Showing Compound Diosbulbin C (FDB015720)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:01 UTC

Update date

2019-11-26 03:12:06 UTC

Primary ID

FDB015720

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diosbulbin C

Description

Diosbulbin C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Diosbulbin C has been detected, but not quantified in, root vegetables. This could make diosbulbin C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diosbulbin C.

CAS Number

20086-07-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	36.33 Å³	ChemAxon
Number of Rings	5	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

C19H22O7

IUPAC name

3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

InChI Identifier

InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)

InChI Key

UYALWPKCIMKALF-UHFFFAOYSA-N

Isomeric SMILES

CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1

Average Molecular Weight

362.3738

Monoisotopic Molecular Weight

362.136553058

Classification

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 62.98%; H 6.12%; O 30.91%	DFC
Melting Point	Mp 247-250° dec.	DFC
Optical Rotation	[a]20D +64.7 (c, 0.35 in Py)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diosbulbin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014j-6159000000-28fd56d0d30d4c358278	Spectrum
Predicted GC-MS	Diosbulbin C, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01vw-6021900000-a55a9d36d54741ed1b16	Spectrum
Predicted GC-MS	Diosbulbin C, 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	splash10-01ot-0029000000-05b80b17d2d890a1fe92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-1198000000-f3b8f7a77c7e93aa8495	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-7390000000-14a64054328ac75ab982	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0019000000-73c899449e9b7224dce1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3049000000-a909bad5d773af8c32f7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nr-2091000000-5288f7824cce04cd8dff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-ebe18b1008a99c90b148	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0029000000-34bd100acff98d3c0e8e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-8097000000-4c867c54909b8ac5b7f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0009000000-d301b18e26b8c516b2a5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-0069000000-ad932b3fe00000c7b029	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5289000000-5f1f94fb6c0d39f6153f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

15559045

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36778

CRC / DFC (Dictionary of Food Compounds) ID

JGP12-K:KGR61-T

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

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 Diosbulbin C (FDB015720)

Structure for FDB015720 (Diosbulbin C)