metabolite

Showing entry for 8-carboxygeraniol

Identification

PhytoHub ID
PHUB001817
Name
8-carboxygeraniol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
Not Available
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
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)
4.941907366453489
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Precursor Taxonomy

PrecursorFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Geraniol 8-carboxygeraniolNot AvailableNot AvailableC10H16O3184.109944375
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