precursor

Showing entry for Geraniol (Hydroxy-)

Identification

PhytoHub ID
PHUB000045
Name
Geraniol (Hydroxy-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol
InChI Key
PREUOUJFXMCMSJ-TXFIJWAUSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
SMILES
C\C(CO)=C/CC\C(C)=C\CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.04e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
1.62
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
52.9568
Polarizability
20.614011321295564
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.0797068162582972
pKa (strongest acidic)
16.15821115210554
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

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
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["Linear monoterpenes", "diol", "monoterpenoid", "prenols"]
Substituent Names
["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP008388MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-1900000000-cab703d0c86b69d50dfd2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uki-6900000000-6c1f7a6af5901d4656d72017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-9200000000-50ac9f197f98b43168762017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-dc6794edf402325db2a02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fy9-0900000000-d3e941eaed0012977c202017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-9800000000-5f823ced46daa61e4aac2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-7944bb1cb3171565e1882021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-0900000000-04c0d33dd43ebb93db172021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-6997db3a61ffa9ec87c22021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ls-9300000000-f7c96b46296209cb97c22021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-9000000000-06bd685d1ade7ed256d92021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-48992c44001d05d261322021-10-21View Spectrum

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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