ContaminantDB: Macrocarpal H

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:06:39 UTC

Update Date

2016-11-09 01:21:10 UTC

Accession Number

CHEM034670

Identification

Common Name

Macrocarpal H

Class

Small Molecule

Description

Macrocarpal H 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

179388-53-5

IUPAC Name

2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

Traditional Name

2,4,6-trihydroxy-5-{1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde

SMILES

CC(C)CC(C1CCC(=C)C2CC(CCC12C)C(C)(C)O)C1=C(O)C(C=O)=C(O)C(C=O)=C1O

InChI Identifier

InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3

InChI Key

OOAOETHJYYAVCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Acylphloroglucinol derivative
Benzenetriol
Hydroxybenzaldehyde
Phloroglucinol derivative
Benzaldehyde
Benzoyl
Aryl-aldehyde
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Tertiary alcohol
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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	0.029 g/L	ALOGPS
logP	5.17	ALOGPS
logP	7.97	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-0.91	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	7	ChemAxon
Refractivity	135.02 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	3	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	splash10-0a4i-9068800000-545f57479e0d0f86f085	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-3112029000-52abb699e7629e94468b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 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_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Macrocarpal H,3TMS,#3" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0000900000-fee0659dd98a4b74b1e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-2034900000-97397ce61d380a027027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-3049300000-a942a3af8b1f7d065d80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-7533943683936d1345a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fkc-0200900000-d6137742929989252d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06u6-5968600000-144f9c9278f2f5b24be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fs-0134900000-779fc142ac32dde004ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-024r-1698400000-503d7fb953b823d24f75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001m-3901100000-2414b8fe3edfe070bad9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-da0dc5ad15d6910a891f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kmi-4710900000-3cb24e93aa41b57e1d7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fef-6934300000-8197c21b866acf57e60a	Spectrum