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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:45:20 UTC
Update Date2022-03-07 02:56:53 UTC
HMDB IDHMDB0041110
Secondary Accession Numbers
  • HMDB41110
Metabolite Identification
Common NameEucalyptone
DescriptionEucalyptone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Eucalyptone.
Structure
Data?1563863624
Synonyms
ValueSource
Macrocarpal am1HMDB
EucalyptoneMeSH
Chemical FormulaC28H38O7
Average Molecular Weight486.5971
Monoisotopic Molecular Weight486.26175357
IUPAC Name5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Traditional Name5-(1-{2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
CAS Registry Number172617-99-1
SMILES
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C
InChI Identifier
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3
InChI KeyKGPNGYABEKLGJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Acylphloroglucinol derivative
  • Benzenetriol
  • Phloroglucinol derivative
  • Hydroxybenzaldehyde
  • Benzaldehyde
  • Benzoyl
  • Aryl-aldehyde
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Polyol
  • Carbonyl group
  • Aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 - 147 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00043 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.4ALOGPS
logP7.37ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.97 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity134.69 m³·mol⁻¹ChemAxon
Polarizability52.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+210.19331661259
DarkChem[M-H]-208.02331661259
DeepCCS[M+H]+219.14730932474
DeepCCS[M-H]-216.75130932474
DeepCCS[M-2H]-249.63430932474
DeepCCS[M+Na]+225.05930932474
AllCCS[M+H]+214.432859911
AllCCS[M+H-H2O]+212.632859911
AllCCS[M+NH4]+216.032859911
AllCCS[M+Na]+216.532859911
AllCCS[M-H]-219.332859911
AllCCS[M+Na-2H]-221.332859911
AllCCS[M+HCOO]-223.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EucalyptoneCC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C3914.3Standard polar33892256
EucalyptoneCC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C2899.3Standard non polar33892256
EucalyptoneCC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC(=O)C1C1C(CCC(C)=O)C1(C)C3580.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Eucalyptone,1TMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3581.0Semi standard non polar33892256
Eucalyptone,1TMS,isomer #2CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C3592.5Semi standard non polar33892256
Eucalyptone,1TMS,isomer #3CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C3392.5Semi standard non polar33892256
Eucalyptone,1TMS,isomer #4CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C3542.4Semi standard non polar33892256
Eucalyptone,1TMS,isomer #5CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3638.9Semi standard non polar33892256
Eucalyptone,1TMS,isomer #6C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3537.8Semi standard non polar33892256
Eucalyptone,2TMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3558.2Semi standard non polar33892256
Eucalyptone,2TMS,isomer #10C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3541.9Semi standard non polar33892256
Eucalyptone,2TMS,isomer #11CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3464.9Semi standard non polar33892256
Eucalyptone,2TMS,isomer #12C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3376.4Semi standard non polar33892256
Eucalyptone,2TMS,isomer #13CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3608.3Semi standard non polar33892256
Eucalyptone,2TMS,isomer #14C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3508.5Semi standard non polar33892256
Eucalyptone,2TMS,isomer #2CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3568.9Semi standard non polar33892256
Eucalyptone,2TMS,isomer #3CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3384.5Semi standard non polar33892256
Eucalyptone,2TMS,isomer #4CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3603.8Semi standard non polar33892256
Eucalyptone,2TMS,isomer #5CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3515.5Semi standard non polar33892256
Eucalyptone,2TMS,isomer #6C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3523.3Semi standard non polar33892256
Eucalyptone,2TMS,isomer #7CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C3413.5Semi standard non polar33892256
Eucalyptone,2TMS,isomer #8CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3615.4Semi standard non polar33892256
Eucalyptone,2TMS,isomer #9CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C3528.4Semi standard non polar33892256
Eucalyptone,3TMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3593.9Semi standard non polar33892256
Eucalyptone,3TMS,isomer #10CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3429.5Semi standard non polar33892256
Eucalyptone,3TMS,isomer #11C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3363.5Semi standard non polar33892256
Eucalyptone,3TMS,isomer #12CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3566.0Semi standard non polar33892256
Eucalyptone,3TMS,isomer #13C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3474.8Semi standard non polar33892256
Eucalyptone,3TMS,isomer #14CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3453.2Semi standard non polar33892256
Eucalyptone,3TMS,isomer #15C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3397.7Semi standard non polar33892256
Eucalyptone,3TMS,isomer #16CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3583.8Semi standard non polar33892256
Eucalyptone,3TMS,isomer #17C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C3498.0Semi standard non polar33892256
Eucalyptone,3TMS,isomer #2CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3389.4Semi standard non polar33892256
Eucalyptone,3TMS,isomer #3CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3598.6Semi standard non polar33892256
Eucalyptone,3TMS,isomer #4CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C3502.5Semi standard non polar33892256
Eucalyptone,3TMS,isomer #5C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3519.8Semi standard non polar33892256
Eucalyptone,3TMS,isomer #6CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3397.3Semi standard non polar33892256
Eucalyptone,3TMS,isomer #7CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3598.9Semi standard non polar33892256
Eucalyptone,3TMS,isomer #8CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3503.6Semi standard non polar33892256
Eucalyptone,3TMS,isomer #9C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3525.9Semi standard non polar33892256
Eucalyptone,4TMS,isomer #1CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3425.2Semi standard non polar33892256
Eucalyptone,4TMS,isomer #1CC(=O)CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3317.5Standard non polar33892256
Eucalyptone,4TMS,isomer #10C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3394.6Semi standard non polar33892256
Eucalyptone,4TMS,isomer #10C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3419.1Standard non polar33892256
Eucalyptone,4TMS,isomer #11CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3560.6Semi standard non polar33892256
Eucalyptone,4TMS,isomer #11CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3339.3Standard non polar33892256
Eucalyptone,4TMS,isomer #12C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3490.6Semi standard non polar33892256
Eucalyptone,4TMS,isomer #12C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3344.5Standard non polar33892256
Eucalyptone,4TMS,isomer #2CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3630.3Semi standard non polar33892256
Eucalyptone,4TMS,isomer #2CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3440.6Standard non polar33892256
Eucalyptone,4TMS,isomer #3CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3522.6Semi standard non polar33892256
Eucalyptone,4TMS,isomer #3CC(=O)CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C3255.1Standard non polar33892256
Eucalyptone,4TMS,isomer #4C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3568.9Semi standard non polar33892256
Eucalyptone,4TMS,isomer #4C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3434.7Standard non polar33892256
Eucalyptone,4TMS,isomer #5CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3447.5Semi standard non polar33892256
Eucalyptone,4TMS,isomer #5CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3428.7Standard non polar33892256
Eucalyptone,4TMS,isomer #6C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3390.0Semi standard non polar33892256
Eucalyptone,4TMS,isomer #6C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3412.3Standard non polar33892256
Eucalyptone,4TMS,isomer #7CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3568.0Semi standard non polar33892256
Eucalyptone,4TMS,isomer #7CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3330.8Standard non polar33892256
Eucalyptone,4TMS,isomer #8C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3489.6Semi standard non polar33892256
Eucalyptone,4TMS,isomer #8C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3334.6Standard non polar33892256
Eucalyptone,4TMS,isomer #9CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3448.1Semi standard non polar33892256
Eucalyptone,4TMS,isomer #9CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3431.3Standard non polar33892256
Eucalyptone,5TMS,isomer #1CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3461.2Semi standard non polar33892256
Eucalyptone,5TMS,isomer #1CC(=CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3370.6Standard non polar33892256
Eucalyptone,5TMS,isomer #2C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3415.3Semi standard non polar33892256
Eucalyptone,5TMS,isomer #2C=C(CCC1C(C2=C(O[Si](C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3359.8Standard non polar33892256
Eucalyptone,5TMS,isomer #3CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3559.5Semi standard non polar33892256
Eucalyptone,5TMS,isomer #3CC(=CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3299.0Standard non polar33892256
Eucalyptone,5TMS,isomer #4C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3495.3Semi standard non polar33892256
Eucalyptone,5TMS,isomer #4C=C(CCC1C(C2C(O[Si](C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C)C1(C)C)O[Si](C)(C)C3298.3Standard non polar33892256
Eucalyptone,1TBDMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C3826.4Semi standard non polar33892256
Eucalyptone,1TBDMS,isomer #2CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C3837.2Semi standard non polar33892256
Eucalyptone,1TBDMS,isomer #3CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C3675.1Semi standard non polar33892256
Eucalyptone,1TBDMS,isomer #4CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C3787.4Semi standard non polar33892256
Eucalyptone,1TBDMS,isomer #5CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C3893.8Semi standard non polar33892256
Eucalyptone,1TBDMS,isomer #6C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C3801.4Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4048.3Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #10C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4078.0Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #11CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C3969.1Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #12C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C3870.8Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #13CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4075.3Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #14C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C3972.3Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #2CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4072.2Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #3CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C3886.6Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #4CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4123.0Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #5CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C3996.0Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #6C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4039.4Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #7CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C3931.6Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #8CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4147.6Semi standard non polar33892256
Eucalyptone,2TBDMS,isomer #9CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C4030.1Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #1CC(=O)CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4251.1Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #10CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4122.6Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #11C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4026.1Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #12CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4239.9Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #13C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4140.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #14CC(=CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4183.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #15C=C(CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4093.3Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #16CC(=CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4279.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #17C=C(CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O)C1(C)C)O[Si](C)(C)C(C)(C)C4184.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #2CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4061.5Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #3CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4289.3Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #4CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4149.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #5C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4204.6Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #6CC(=O)CCC1C(C2=C(O[Si](C)(C)C(C)(C)C)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4092.0Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #7CC(=CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4311.1Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #8CC(=O)CCC1C(C2C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C4173.8Semi standard non polar33892256
Eucalyptone,3TBDMS,isomer #9C=C(CCC1C(C2C(=O)CCC2(C)C(CC(C)C)C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](C)(C)C(C)(C)C4232.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eucalyptone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8160900000-688cdf908e0dcd304c672017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eucalyptone GC-MS (2 TMS) - 70eV, Positivesplash10-00r6-8205095000-225a5e3fdf945ed648322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eucalyptone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eucalyptone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 10V, Positive-QTOFsplash10-014r-0000900000-79195c6937beeefaaeda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 20V, Positive-QTOFsplash10-0pxr-3102900000-3e4a73da1fdf1bae22722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 40V, Positive-QTOFsplash10-0a7i-9520700000-bcc857702ccee5ea51e02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 10V, Negative-QTOFsplash10-000i-0000900000-77e2bcb76e8cb66cd7e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 20V, Negative-QTOFsplash10-0a4r-1201900000-d022640637e3cbd14f4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 40V, Negative-QTOFsplash10-0aor-8814900000-0d8f241a38d1cc5aa1c62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 10V, Positive-QTOFsplash10-0i01-0952600000-372e4443a061160bd8c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 20V, Positive-QTOFsplash10-014r-3419800000-99ef013df0e8ae8d1f642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 40V, Positive-QTOFsplash10-0aou-9501000000-b02859b7d0067b04fa912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 10V, Negative-QTOFsplash10-000i-0000900000-a2b6107ffeedc57f541c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 20V, Negative-QTOFsplash10-000i-1900800000-88532ca30cd4e0185e322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eucalyptone 40V, Negative-QTOFsplash10-000i-8933600000-b59710120e33f1c1c57d2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020992
KNApSAcK IDNot Available
Chemspider ID35015108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85046471
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1889641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.