ContaminantDB: 3,3'-Bisanigorufone

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:42:26 UTC

Update Date

2016-11-09 01:20:47 UTC

Accession Number

CHEM032800

Identification

Common Name

3,3'-Bisanigorufone

Class

Small Molecule

Description

3,3'-Bisanigorufone is found in fruits. 3,3'-Bisanigorufone is a constituent of the rhizomes of Musa acuminata (dwarf banana).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Dihydroxy-9,9'-diphenyl-[3,3'-bi-1H-phenalene]-1,1'-dione, 9ci	HMDB

Chemical Formula

C₃₈H₂₂O₄

Average Molecular Mass

542.579 g/mol

Monoisotopic Mass

542.152 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-hydroxy-3-(2-hydroxy-1-oxo-9-phenyl-1H-phenalen-3-yl)-9-phenyl-1H-phenalen-1-one

Traditional Name

2-hydroxy-3-(2-hydroxy-3-oxo-4-phenylphenalen-1-yl)-9-phenylphenalen-1-one

SMILES

OC1=C(C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1)C1=C(O)C(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H22O4/c39-35-31-25(21-9-3-1-4-10-21)19-17-23-13-7-15-27(29(23)31)33(37(35)41)34-28-16-8-14-24-18-20-26(22-11-5-2-6-12-22)32(30(24)28)36(40)38(34)42/h1-20,41-42H

InChI Key

OSRDPAQFDDSKQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids. These are diterpenoids with a structure based on the amphilectane or a seco-,neo-, or cyclo- derivative thereof. Amphilectane is a tricyclic structure made up of three cyclohexane fused together, with a methyl group at the C11-, C7-, and C3- positions. Additionally, it carries a 2-methylpropyl group at the C1-position. Amphilectanes are presumably derived from serrulatanes. Cycloamphilectanes represent a further cyclisation.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids

Alternative Parents

Substituents

Amphilectane, neoamphilectane, cycloamphilectane, or adociane diterpenoid
Phenylnaphthalene
Phenalen-1-one
Phenalen
Naphthalene
Aryl ketone
Benzenoid
Monocyclic benzene moiety
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.1e-05 g/L	ALOGPS
logP	6	ALOGPS
logP	7.32	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.8	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	3	ChemAxon
Refractivity	166.31 m³·mol⁻¹	ChemAxon
Polarizability	59.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-03dr-0010390000-d4bf0c7800664f82ce97	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7001009000-bdd1d1911f64a9d76aaa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3,3'-Bisanigorufone,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0010090000-778c5128fdd0766f6062	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0092380000-3dc9ea34b93627c85d7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-0090100000-56e4db1fb2f0dc2d5ee0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-1de0c3fd09015a452615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-0060090000-1d2665b02734713f61a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-1090010000-0900d1fb1786311e6409	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-f1a370659ebfdf3f44f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000090000-b673d05722c594369f85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000940000-03f0f7099bcd5638f956	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-aecb27d649685997a1eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-aecb27d649685997a1eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000790000-55173a5b8511072a5d6a	Spectrum