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

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Geraniol 8-carboxygeraniolNot AvailableNot AvailableNot AvailableC10H16O3184.109944375
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