Showing Compound Bisnorbadioquinone A (FDB011290)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:34 UTC

Update date

2019-11-26 03:04:46 UTC

Primary ID

FDB011290

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Bisnorbadioquinone A

Description

Bisnorbadioquinone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Bisnorbadioquinone A.

CAS Number

90295-70-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-[(2Z)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	HMDB

Showing 1 to 1 of 1 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	2.56	ALOGPS
logP	3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.5 m³·mol⁻¹	ChemAxon
Polarizability	61.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C34H18O14

IUPAC name

2-[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-3,4-dioxo-3,4-dihydronaphthalen-1-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

InChI Identifier

InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+

InChI Key

DPDCZWLANAIGKX-UEUMJKGWSA-N

Isomeric SMILES

OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1

Average Molecular Weight

650.4983

Monoisotopic Molecular Weight

650.069655284

Classification

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Tetracarboxylic acid or derivatives
Naphthoquinone
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Naphthalene
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
2-furanone
Benzenoid
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Enoate ester
Lactone
Carboxylic acid ester
Ketone
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Enol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

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 62.78%; H 2.79%; O 34.43%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Bisnorbadioquinone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bc-0020905000-ef3327564f215b3e4123	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Bisnorbadioquinone A, TMS_3_3, 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	splash10-0zfr-0100019000-4cf3f9ac34a8bc81635e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0001059000-15469fa05ec795319ec5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0920151000-691a09202ddf754893bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-0000019000-de03bc5d503f25cfa5f3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0110198000-f7bfd4b23b2383833112	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bw9-0902271000-ba62879bd41cd6affe63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-800a9586241adc1c0a80	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0400090000-6b2507a88b3581431c06	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0600-0905563000-3d15c7fec7e865ff9a89	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0000079000-4180c94e9eb5a3d47b64	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0000049000-977308f8cab4ce409f84	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06wa-0200290000-efda7fffa49830e707f2	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30776990

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33267

CRC / DFC (Dictionary of Food Compounds) ID

GMR00-Y:GMR00-Y

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 Bisnorbadioquinone A (FDB011290)

Structure for FDB011290 (Bisnorbadioquinone A)