metabolite

Showing entry for (-)-caryophyllene-5,6-oxide-2,12-diol

Identification

PhytoHub ID
PHUB001832
Name
(-)-caryophyllene-5,6-oxide-2,12-diol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
240.343
Monoisotopic Mass
240.172544633
Chemical Formula
C14H24O3
IUPAC Name
(1R,10S)-9-(hydroxymethyl)-12,12-dimethyl-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-9-ol
InChI Key
LVKFBAVJVWAIRV-YEZRFSPISA-N
InChI Identifier
InChI=1S/C14H24O3/c1-13(2)7-10-9(13)6-12-11(17-12)4-3-5-14(10,16)8-15/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11?,12?,14?/m1/s1
SMILES
CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2(O)CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.37e+00 g/l
LogS (ALOGPS)
-2.24
LogP (ALOGPS)
1.40
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
52.989999999999995
Refractivity
65.023
Polarizability
27.128239091512647
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0755447624480956
pKa (strongest acidic)
13.69240939613479
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Sesquiterpenoid metabolites
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
["1,2-diols", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organoheterocyclic compound", "Oxacycle", "Oxirane", "Primary alcohol", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(55.05422664,0.7617049646);(57.06987671,1.357524333);(205.1586917,5.547859654);(209.1536063,1.362312314);(223.1692564,21.37158561);(241.1798211,64.94628015)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(55.05422664,2.223807475);(57.06987671,2.793050068);(185.1172208,0.9705763207);(205.1586917,23.09661014);(223.1692564,35.47057235);(241.1798211,25.30471414)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(55.05422664,10.39862335);(57.06987671,9.131653951);(59.08552677,3.8639975);(165.0910061,3.049941835);(167.1066561,3.970805702);(181.1223062,3.447803153);(191.1430416,6.243738442);(205.1586917,24.11745064);(207.1379563,5.554870258);(223.1692564,11.35164751)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.03967374,1.640070485);(191.1441388,4.398872287);(207.1390534,1.707517661);(209.1547035,8.718977605);(221.1547035,11.92250186);(239.1652682,64.83312177)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(191.1441388,14.66501406);(193.1597889,2.555756918);(207.1390534,10.1805752);(209.1547035,20.54961142);(221.1547035,11.85697978);(239.1652682,34.03943623)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(55.0553238,6.259150185);(191.1077533,4.148387715);(191.1441388,16.11096541);(193.1234034,9.569255884);(207.1390534,13.22272251);(209.1547035,24.30860007);(221.1547035,3.935243763);(239.1652682,2.90688324)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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