metabolite

Showing entry for 8-carboxygeraniol

Identification

PhytoHub ID
PHUB001817
Name
8-carboxygeraniol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid
InChI Key
SMFMBDDFGPDMMD-RFSWUZDDSA-N
InChI Identifier
InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.87e+00 g/l
LogS (ALOGPS)
-1.99
LogP (ALOGPS)
1.74
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
52.899300000000004
Polarizability
20.734272136231542
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.217047406800316
pKa (strongest acidic)
4.7422511264394025
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 8-carboxygeraniolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375

Inter-Individual Variations Metabolism

No inter-individual variations available

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