ContaminantDB: Maalialcohol

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:44:21 UTC

Update Date

2016-11-09 01:19:17 UTC

Accession Number

CHEM031553

Identification

Common Name

Maalialcohol

Class

Small Molecule

Description

Maalialcohol is found in fats and oils. Maalialcohol is a constituent of Valeriana officinalis (valerian).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Maaliol	HMDB
Maali alcohol	HMDB
Maaliol	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Mass

222.366 g/mol

Monoisotopic Mass

222.198 g/mol

CAS Registry Number

527-90-2

IUPAC Name

(1aR,1bS,2S,5aS,7aR)-1,1,2,5a-tetramethyl-decahydro-1H-cyclopropa[a]naphthalen-2-ol

Traditional Name

(1aR,1bS,2S,5aS,7aR)-1,1,2,5a-tetramethyl-octahydrocyclopropa[a]naphthalen-2-ol

SMILES

[H][C@]12[C@H]3[C@@H](CC[C@]1(C)CCC[C@]2(C)O)C3(C)C

InChI Identifier

InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1

InChI Key

CJRKEDMYNFITCQ-MUGBGTHKSA-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
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	0.0092 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.53 m³·mol⁻¹	ChemAxon
Polarizability	27.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-05r3-5920000000-2a74caebaf42dafea394	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fvi-5390000000-ea627beb39ec92f90bc2	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0190000000-4fb2a66c68ff1990fd46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-3690000000-9c8caaa970a83d75591b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-9700000000-345416ae02451b4b9293	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-4f796de562732b4fb9ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-f1720a5a56ed3cf2a673	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-2950000000-932290c40fac95b20310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0490000000-15d8701726733a1184b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0109-5940000000-238f4ff16a1efd318280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9100000000-e9acfd502819a3661845	Spectrum