ContaminantDB: Hemigossypolone

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:54:25 UTC

Update Date

2016-11-09 01:17:57 UTC

Accession Number

CHEM024757

Identification

Common Name

Hemigossypolone

Class

Small Molecule

Description

Hemigossypolone is found in fats and oils. Hemigossypolone is a constituent of Gossypium hirsutum (cotton)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5,8-Dihydro-2,3-dihydroxy-6-methyl-4-(1-methylethyl)-5,8-dioxo-1-naphthalenecarboxaldehyde, 9ci	HMDB
5-Formyl-6,7-dihydroxy-8-isopropyl-2-methyl-1,4-naphthoquinone	HMDB
Para-hemigossypolone	HMDB

Chemical Formula

C₁₅H₁₄O₅

Average Molecular Mass

274.269 g/mol

Monoisotopic Mass

274.084 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,3-dihydroxy-6-methyl-5,8-dioxo-4-(propan-2-yl)-5,8-dihydronaphthalene-1-carbaldehyde

Traditional Name

2,3-dihydroxy-4-isopropyl-6-methyl-5,8-dioxonaphthalene-1-carbaldehyde

SMILES

CC(C)C1=C2C(=O)C(C)=CC(=O)C2=C(C=O)C(O)=C1O

InChI Identifier

InChI=1S/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3

InChI Key

CERPPXZGSNEVMI-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

Cadinane sesquiterpenoid
Sesquiterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Aryl-aldehyde
Benzenoid
Vinylogous acid
Ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
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	0.25 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.89	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.28 m³·mol⁻¹	ChemAxon
Polarizability	27.46 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-0190000000-fbb4f310a994d270a323	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0ufv-1149500000-31b18ddd5f8a193d343a	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-0090000000-0654ec8a200e566ee92c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-2190000000-749885b448ffe3941a14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-5690000000-d8c99642cc79eb0eb3cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cdd6f84bcd3e959ee1d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-71ab3299150161384027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-5590000000-610ddf0acc710036c4c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-7dbb1e549f6404042b70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-0c923b81e97e88460ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0329-0980000000-fe47c0113687f3873f99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-369e429e4458b56edc5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-b257cb2de7c5b0c3c196	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1190000000-66af933ac9aa09cd8be0	Spectrum