ContaminantDB: Atrovirinone

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:02:02 UTC

Update Date

2016-11-09 01:19:06 UTC

Accession Number

CHEM030621

Identification

Common Name

Atrovirinone

Class

Small Molecule

Description

Atrovirinone is found in fruits. Atrovirinone is a constituent of the roots of Garcinia atroviridis (gelugor)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoic acid	HMDB
Atrovirinone	MeSH

Chemical Formula

C₂₅H₂₈O₈

Average Molecular Mass

456.485 g/mol

Monoisotopic Mass

456.178 g/mol

CAS Registry Number

Not Available

IUPAC Name

methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate

Traditional Name

methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate

SMILES

COC(=O)C1=C(OC2=C(OC)C(=O)C(CC=C(C)C)=C(CC=C(C)C)C2=O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3

InChI Key

AATISISCRVORPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Ubiquinone skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Monoterpenoid
Salicylic acid or derivatives
Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
P-benzoquinone
Quinone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Vinylogous acid
Methyl ester
Ketone
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.0051 g/L	ALOGPS
logP	3.59	ALOGPS
logP	5.17	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.08 m³·mol⁻¹	ChemAxon
Polarizability	47.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-004u-1122900000-7d0ebea1156d122370b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1000090000-5d676f88c6dfcbcd7597	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	splash10-0a4i-0001900000-951c621c76678ccadfa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-1105900000-01d024878898bc0f09a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap3-5904000000-ea441d0453210b493853	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0001900000-204b276fafbb3da002ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0803900000-98ef8c98bd9316ff7130	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ue9-2900000000-d8b04def57c8e306914c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0003900000-245b8efe428635033e3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4m-0009100000-bec6284165069fa3ab0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-2509200000-78f1511565439c560bd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0300900000-dda47687198ffb2a9cb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-0139500000-1627529caf1017ec6f83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-0019200000-275359eb95e60b104f08	Spectrum