Identification

PhytoHub ID
PHUB000931
Name
14-hydroxyisolongifoldaldehyde
Systematic Name
Not Available
Synonyms
  • (2S, 7S)-14-hydroxyisolongifoldaldehyde
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
3-(hydroxymethyl)-3,7-dimethyltricyclo[5.4.0.0^{2,9}]undecane-8-carbaldehyde
InChI Key
LKZRUFUJHRFLEY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-14(9-17)6-3-7-15(2)11-5-4-10(13(11)14)12(15)8-16/h8,10-13,17H,3-7,9H2,1-2H3
SMILES
CC12CCCC(C)(CO)C3C(CCC13)C2C=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.44e-02 g/l
LogS (ALOGPS)
-3.57
LogP (ALOGPS)
2.25
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
67.38499999999999
Polarizability
27.06566959172094
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.1837533092353658
pKa (strongest acidic)
18.375088419004076
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
LongifoleneTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
LongifoleneCheeseMilk and milk products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Longifolene 14-hydroxyisolongifoldaldehyderabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

Back