ContaminantDB: (E,E)-Boviquinone 3

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:54:23 UTC

Update Date

2016-11-09 01:17:57 UTC

Accession Number

CHEM024756

Identification

Common Name

(E,E)-Boviquinone 3

Class

Small Molecule

Description

(E,E)-Boviquinone 3 is found in mushrooms. (E,E)-Boviquinone 3 is a pigment from Chroogomphus rutilus (pine spike cap

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Mass

344.445 g/mol

Monoisotopic Mass

344.199 g/mol

CAS Registry Number

34198-83-9

IUPAC Name

2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O

InChI Identifier

InChI=1S/C21H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-20(24)18(22)13-19(23)21(17)25/h7,9,11,13,22,25H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+

InChI Key

ADRVEZVEKSCRHP-XGGJEREUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Prenylbenzoquinone
Quinone
P-benzoquinone
Vinylogous acid
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.0088 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	39.16 Å³	ChemAxon
Number of Rings	1	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	splash10-00p0-7944000000-f5d328ead5d0a6ca40c1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00y1-4344900000-93635ba31c74c0c478eb	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	splash10-0002-0429000000-a2dcc06f1cae3a937be8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-106r-1921000000-37b2d6bf9aba4e6d5d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9620000000-f34d385cfabc24a2111f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-586a8ae45bf388b126de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1139000000-8fadb420f38ca675e4d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-9252000000-11edceb46c0ca0baef51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1449000000-961dc2deab931eed3aae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2911000000-1bc889892300fdbfd3f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-3900000000-8a7d71977f5dea5c5e77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-132e2debff844207d185	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1869000000-566aa41c5be720984801	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbd-2491000000-2a9f5ed8f31b0980cc95	Spectrum