ContaminantDB: Isohumbertiol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:28:10 UTC

Update Date

2016-11-09 01:21:00 UTC

Accession Number

CHEM033838

Identification

Common Name

Isohumbertiol

Class

Small Molecule

Description

Isohumbertiol is found in fruits. Isohumbertiol is found as glycosides in Eriobotrya japonica (loquat).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isohumbertiol?	HMDB

Chemical Formula

C₁₅H₂₂O

Average Molecular Mass

218.335 g/mol

Monoisotopic Mass

218.167 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-ol

Traditional Name

2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-ol

SMILES

CC(=C)C1=C(CC(C)(O)C=C)C=C(C)CC1

InChI Identifier

InChI=1S/C15H22O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6,9,16H,1-2,7-8,10H2,3-5H3

InChI Key

ZIVKTIMZADKFSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.14 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.14	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.58	ChemAxon
pKa (Strongest Basic)	-1.2	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	4	ChemAxon
Refractivity	71.61 m³·mol⁻¹	ChemAxon
Polarizability	26.32 Å³	ChemAxon
Number of Rings	1	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	splash10-0fi0-9720000000-628efd9d824f4e63fa37	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-4930000000-893c43ff75741e0220e1	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	splash10-0uxr-1390000000-8b8612ece21dd15cb6e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr2-5920000000-a7a2296045ad8df67076	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbl-9400000000-76e5d607f909d8060b15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-3e02c123167331659798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9770000000-78b85d7a20206ee21d21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ls-8900000000-76b7381d7d6da48eb3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0910000000-d8fece93042af76c9757	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyj-5920000000-cc11dd0188dec2a0d1dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9500000000-2bbe0e06abb696f30543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-2579dcb60cbf5f60a3ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9400000000-9661fb880989328a6cb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-2900000000-f80ae1f72e93a4ca8a36	Spectrum