precursor

Showing entry for Sabinene-hydrate (cis)

Identification

PhytoHub ID
PHUB000084
Name
Sabinene-hydrate (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
(1R,2S,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol
InChI Key
KXSDPILWMGFJMM-GUBZILKMSA-N
InChI Identifier
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
SMILES
CC(C)[C@]12C[C@H]1[C@@](C)(O)CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.10e-01 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
2.12
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
45.554399999999994
Polarizability
18.640977270844665
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.9918331508592839
pKa (strongest acidic)
19.131154204711283
Number of Rings
2
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Tertiary alcohol", "Thujane monoterpenoid"]

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, Positivesplash10-052r-0900000000-bb4d810a903b491686452017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-3900000000-86e0dbc0c378d01fe9ab2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gr-9600000000-5d9c2e6a3159571473922017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e9344613e0d30c201ac72017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-f35baa9b2bece161cc902017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-4900000000-18c55cbbe6856fe136522017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052e-8900000000-0f282cd4bfdb147f67512021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-35cb41d240c8e510afd72021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-85ade551b4aacc4fd8e02021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-f0b940d91fca8f32df512021-10-21View Spectrum

Food Sources

NameGroup
Sweet marjoramHerbs and Spices 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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