ContaminantDB: Macrocarpal B

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:06:43 UTC

Update Date

2016-11-09 01:19:23 UTC

Accession Number

CHEM032056

Identification

Common Name

Macrocarpal B

Class

Small Molecule

Description

Macrocarpal B is a constituent of Eucalyptus globulus (Tasmanian blue gum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₆

Average Molecular Mass

472.614 g/mol

Monoisotopic Mass

472.282 g/mol

CAS Registry Number

142698-60-0

IUPAC Name

2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

Traditional Name

2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-octahydrocyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

SMILES

CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C

InChI Identifier

InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3

InChI Key

IBLPTYJTKWQCDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

Guaiane sesquiterpenoid
5,10-cycloaromadendrane sesquiterpenoid
Acylphloroglucinol derivative
Benzenetriol
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Phenol
Aryl-aldehyde
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
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	0.026 g/L	ALOGPS
logP	4.3	ALOGPS
logP	7.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kcl-6632900000-ee3fc190958f549dd830	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00y0-5510419000-67bc7cd807f9d18507a5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0020900000-aed2ac2616b25203fb07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udi-0010900000-f831c2f928cebba0cab6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0010900000-b14e581e4960a0df09bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udi-0020900000-decc32771b7491957aec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0920000000-f1360cb96955b6fcd4b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0910000000-f3cbe7a0d6a90e4a7dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0010900000-a8e27dd73d34dfc7b930	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2031900000-e53b949e49e7c3f4fb26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-5394800000-8c58d8f2cf8c53911ee9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-a459d024f69c71f360d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0310900000-da0a329d787cd45c13e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06sl-6987600000-4e50f07ed2bfe27d6a6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-ec6ea616365dbce312b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-35dcd470825321d6539a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-5119700000-aeb135ef567fd3f580a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0021900000-b09b18acefdd39331e98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-5003900000-9b7dda408ba14cdab63e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lu-9400100000-29bf1dbb1ada2f7a8036	Spectrum