ContaminantDB: Macrocarpal I

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:06:41 UTC

Update Date

2016-11-09 01:21:10 UTC

Accession Number

CHEM034671

Identification

Common Name

Macrocarpal I

Class

Small Molecule

Description

Macrocarpal J 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

Value	Source
Macrocarpal I	MeSH

Chemical Formula

C₂₈H₄₂O₇

Average Molecular Mass

490.629 g/mol

Monoisotopic Mass

490.293 g/mol

CAS Registry Number

179388-54-6

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3

InChI Key

PXQFFMATXFLUPK-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
Cyclic alcohol
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	0.014 g/L	ALOGPS
logP	4.27	ALOGPS
logP	7.01	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.92 m³·mol⁻¹	ChemAxon
Polarizability	53.94 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	splash10-0a7r-5121900000-53c85ac6146839513098	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-7105089000-b84297b419706dab6fb1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	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 ("Macrocarpal I,3TBDMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0000900000-071e025f7d3c81c9fbbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac0-1020900000-cb9579c1e951e4f56823	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7076900000-8610ad7ce8a44c221748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-5f981f9f49f9d7bd4a91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-023c-0100900000-20a27a186e0d39fdf5c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-2424900000-5c32c2cd115bc4529c75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bc-0000900000-b9d1eccde1565007dcd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r2-0140900000-2f7e02d87387ca529857	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lb-2910000000-0cea0ee97861ad929733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-c50e39f74db4ba66e11b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0400900000-05ad2508cc639109b62d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9743600000-bc2c374955451e0fc912	Spectrum