precursor

Showing entry for Ocimenol-cis

Identification

PhytoHub ID
PHUB000072
Name
Ocimenol-cis
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
(5Z)-2,6-dimethylocta-5,7-dien-2-ol
InChI Key
IJFKZRMIRAVXRK-CLFYSBASSA-N
InChI Identifier
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7-
SMILES
[H]OC(C)(C)CC\C=C(\C)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.74e-01 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
3.10
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
20.23
Refractivity
50.437599999999996
Polarizability
19.31093761804013
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.199875898028253
pKa (strongest acidic)
18.655519208897456
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
Tertiary alcohols
Alternative Parent Names
["Hydrocarbon derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Tertiary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-c9bf8531df870f11e7d92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9700000000-cc4f9dbd0f17372342c92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9100000000-3faf0cec2cf26a3cf9cd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-5d08390f0ea8700a9af72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-1900000000-7e7128c93fa5347f9eda2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9700000000-ab1780b0b9abbce718cc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9200000000-6cf389a63b5d8e4cb15c2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05pk-9000000000-35d04326cf9d891e768b2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0690-9000000000-04fec7c994b8c3c33baf2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-5fb597e491ad25f9480c2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-6900000000-46c52a033efa139bbc8f2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr2-9400000000-a4955bb11fee177744bb2021-10-21View Spectrum

Food Sources

NameGroup
GrapeFruit, Berries 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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