metabolite

Showing entry for 8-carboxygeraniol

Identification

PhytoHub ID
PHUB001817
Name
8-carboxygeraniol
Systematic Name
8-hydroxy-2,6-dimethylocta-2,6-dienoic acid 
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
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Primary alcohols", "Unsaturated fatty acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Unsaturated fatty acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(67.05422664,0.8589158142);(73.02840582,1.250389498);(85.02840582,0.7602932216);(95.08552677,0.9421743339);(109.0647913,1.025426025);(111.0804414,1.443248089);(121.1011768,5.309080747);(123.1168269,1.169384612);(137.0960915,1.30226997);(139.075356,2.743523683);(139.1117415,6.823332656);(141.0910061,2.206800358);(141.1273916,0.8767067136);(149.0960915,5.920245227);(153.0910061,1.034514368);(167.1066561,29.71534328);(185.1172208,16.86717512)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(39.02292652,1.461244057);(51.02292652,1.377197827);(53.03857658,1.877425078);(65.03857658,1.318193047);(67.05422664,3.653697361);(68.99710569,2.024909983);(69.0334912,1.497880748);(69.06987671,1.165189021);(81.0334912,2.176066311);(81.06987671,1.419357175);(83.04914126,0.9602119322);(85.02840582,1.54307338);(85.06479133,1.763932107);(91.05422664,1.52668651);(93.06987671,3.413652728);(95.04914126,0.9743088428);(95.08552677,2.650136212);(99.04405588,1.260362417);(99.08044139,1.36411994);(109.0647913,1.497817562);(111.0804414,4.010538324);(113.0960915,1.791586173);(119.0855268,1.305686681);(121.1011768,6.925191737);(123.1168269,1.837325439);(137.0960915,1.189939104);(139.075356,1.483196008);(139.1117415,4.968007672);(149.0960915,5.93221228);(167.1066561,10.59981673);(185.1172208,2.720834167)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,6.593129241);(41.03857658,2.488779853);(51.02292652,2.790799282);(53.03857658,9.443729705);(55.01784114,0.8997980745);(55.05422664,3.813324359);(65.03857658,2.130121046);(67.01784114,1.056268131);(67.05422664,7.446674333);(69.0334912,3.388580863);(69.06987671,2.42992063);(71.04914126,2.453906707);(81.0334912,1.407127212);(81.06987671,1.365744232);(83.04914126,1.042485357);(85.02840582,1.22538914);(85.06479133,2.260093095);(91.05422664,1.379891168);(93.06987671,4.022973056);(95.08552677,5.968977331);(97.10117684,1.250817289);(99.04405588,0.8785768259);(99.08044139,1.145467539);(107.0855268,3.021387088);(119.0855268,0.9229894837);(121.1011768,5.906145726);(123.0804414,1.605502777);(123.1168269,1.961930671)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(121.102274,1.457256862);(135.0815386,2.175326687);(139.1128387,5.925632227);(153.0921032,16.190235);(165.0921032,10.89605545);(183.1026679,51.31552819)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(71.01385292,1.710207505);(73.02950298,1.615892079);(107.0866239,5.195357);(109.102274,9.960459728);(121.102274,6.010044741);(135.0815386,3.218307561);(137.0971886,2.471561314);(139.1128387,11.32271513);(153.0921032,12.86831859);(165.0921032,9.376154777);(183.1026679,16.4448127)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,1.979062514);(43.0189383,5.955230316);(44.99820285,6.81352757);(45.03458836,1.61976383);(53.00328823,2.399395111);(53.03967374,1.269594782);(55.0189383,2.882170143);(67.0553238,1.541831382);(68.99820285,2.015081905);(71.01385292,2.936229949);(73.02950298,3.378207119);(81.07097387,1.156087406);(85.02950298,1.250011065);(93.07097387,1.333548778);(95.08662393,3.469931482);(107.0866239,4.55336272);(109.102274,5.514351828);(111.0815386,1.143458121);(119.0866239,0.9969549615);(121.102274,6.980312341);(123.0815386,3.718434245);(135.0815386,1.775388073);(137.0608031,1.658274053);(137.0971886,1.365941979);(139.0764532,1.575840834);(139.1128387,3.59152787);(149.0608031,2.441451522);(153.0921032,1.171278123);(165.0921032,2.047144342);(167.0713678,1.584265278)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Geraniol 8-carboxygeraniolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O3184.109944375

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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