precursor

Showing entry for Terpinene-gamma

Identification

PhytoHub ID
PHUB000089
Name
Terpinene-gamma
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
InChI Key
YKFLAYDHMOASIY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
SMILES
CC(C)C1=CCC(C)=CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.35e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
4.36
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
47.5528
Polarizability
17.612227235291474
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
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
Unsaturated hydrocarbons
Super-class
Hydrocarbons
Sub-class
Branched unsaturated hydrocarbons
Direct Parent Name
Branched unsaturated hydrocarbons
Alternative Parent Names
["Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Olefin", "Unsaturated aliphatic hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007120MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007396MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007568MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0019-8900000000-4f8f18604be188d356c82012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-015c-9000000000-7cd3ebd6c5315af11ec52012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-002f-9000000000-796d72dfa199c02320d22012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9200000000-ddf6ab2c599f6a3a0e042012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0006-9400000000-701e197e734bd825ea092012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0006-9500000000-156890c59245ff11b54d2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-Q-TOF/MS 25V, negativesplash10-000i-0900000000-98cfc7dd6d4b6ccbba0b2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-Q-TOF/MS 30V, negativesplash10-0019-2900000000-898e1880d94396f2ba762020-07-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-7132f17a85333e7849562015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9700000000-f4bee8ac3721685bb6062015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-dbeffc46ec6acbacb6ef2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-545d284bbb3189d5973d2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-838b737755ef4340d8a22015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-6900000000-6351b5255caae6105b152015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000m-9500000000-380389192d752a66b55d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0036-9000000000-6d366a78065dacee15ff2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9000000000-ce8dcdbeb3aaa0e182052021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9600000000-571ac1102d9ec6dc48522021-09-23View Spectrum

Food Sources

NameGroup
CuminHerbs and Spices PublicationsShow
GrapeFruit, Berries PublicationsShow
Mandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Orange juiceBeverages, Non-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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