ContaminantDB: 3,3'-Bis(4''-hydroxyanigorufone)

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:12:14 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025185

Identification

Common Name

3,3'-Bis(4''-hydroxyanigorufone)

Class

Small Molecule

Description

3,3'-Bis(4''-hydroxyanigorufone) is found in fruits. 3,3'-Bis(4''-hydroxyanigorufone) is a constituent 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'-bis(4-hydroxyphenyl)-[3,3'-bi-1H-phenalene]-1,1'-dione	HMDB
3,3'-Bis[2-hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one]	HMDB

Chemical Formula

C₃₈H₂₂O₆

Average Molecular Mass

574.578 g/mol

Monoisotopic Mass

574.142 g/mol

CAS Registry Number

190372-82-8

IUPAC Name

2-hydroxy-3-[2-hydroxy-9-(4-hydroxyphenyl)-1-oxo-1H-phenalen-3-yl]-9-(4-hydroxyphenyl)-1H-phenalen-1-one

Traditional Name

2-hydroxy-3-[2-hydroxy-4-(4-hydroxyphenyl)-3-oxophenalen-1-yl]-9-(4-hydroxyphenyl)phenalen-1-one

SMILES

OC1=CC=C(C=C1)C1=C2C(=O)C(O)=C(C3=CC=CC(C=C1)=C23)C1=C(O)C(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H22O6/c39-23-13-7-19(8-14-23)25-17-11-21-3-1-5-27-29(21)31(25)35(41)37(43)33(27)34-28-6-2-4-22-12-18-26(20-9-15-24(40)16-10-20)32(30(22)28)36(42)38(34)44/h1-18,39-40,43-44H

InChI Key

QDYVWJODKPDRFG-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
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ketone
Enol
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	0.00025 g/L	ALOGPS
logP	5.29	ALOGPS
logP	6.71	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	62.1 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	splash10-00kb-0010090000-d65726c34425321fbcc7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0gi0-2000039000-5537e65c8ad57cd07754	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3,3'-Bis(4''-hydroxyanigorufone),1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_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_1_2) - 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 (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-90a86308af3dd1e3f5bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-0053190000-b560faba49e018b55a99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxy-0091010000-5166c11e79123493e590	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-e60798e96cdfd5622ef1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-0050090000-7d238c5dad6ba70cf73a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090020000-512d2589f0f806bcace1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-5a8cd4c2c4c2d8fc3193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-c91bc8180b95dd969037	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-0000090000-4df0248b2f202e4b1ece	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-6ea6cefbaf00d6a106ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000090000-ae25da8409a976c5e4c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-0000090000-41c20ce03e275451e8e6	Spectrum