ContaminantDB: Gossyvertin

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:50:54 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM032981

Identification

Common Name

Gossyvertin

Class

Small Molecule

Description

Gossyvertin is found in fats and oils. Gossyvertin is isolated from the stems of cotton plants (Gossypium sp.) infected with Verticillium dahliae.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,8-Dihydroxy-4-isopropyl-7-methoxy-6-methyl-1-naphthalenecarboxaldehyde	HMDB

Chemical Formula

C₁₆H₁₈O₄

Average Molecular Mass

274.312 g/mol

Monoisotopic Mass

274.121 g/mol

CAS Registry Number

60089-74-9

IUPAC Name

2,8-dihydroxy-7-methoxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde

Traditional Name

2,8-dihydroxy-4-isopropyl-7-methoxy-6-methylnaphthalene-1-carbaldehyde

SMILES

COC1=C(O)C2=C(C=C1C)C(=CC(O)=C2C=O)C(C)C

InChI Identifier

InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)16(20-4)15(14)19/h5-8,18-19H,1-4H3

InChI Key

WDKQNEBNLKMOLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
2-naphthol
1-naphthol
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Vinylogous acid
Ether
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.073 g/L	ALOGPS
logP	3.59	ALOGPS
logP	4.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	29.68 Å³	ChemAxon
Number of Rings	2	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	splash10-0a5d-0090000000-b8ff398df82dbb4729d6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-5309600000-ea09423e2101639012f4	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	splash10-004i-0090000000-9265bfd02f8624633c0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-66a52143781295b62b52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvm-2790000000-4728ebd5ba17e0d1d1e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-a903075c308ae400b041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-72e3bed7718aa3249f83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-0290000000-b80cee6533f064bbf162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-b03c805fc5d67115d290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-ce5bd3a29fef06d78987	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0wos-0390000000-3ee98f14ef9853f15e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-88f9ab4b7858e89b39d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-1e3aaaaac9b9e206ba3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-100c-4590000000-f7a931d0db65cfe4a408	Spectrum