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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:06:39 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035164
Secondary Accession Numbers
  • HMDB35164
Metabolite Identification
Common NameCinncassiol A
DescriptionCinncassiol A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Cinncassiol A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862676
Synonyms
ValueSource
Sincassiol?HMDB
Chemical FormulaC20H30O7
Average Molecular Weight382.448
Monoisotopic Molecular Weight382.199153314
IUPAC Name2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one
Traditional Name2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one
CAS Registry Number73599-11-8
SMILES
CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O
InChI Identifier
InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3
InChI KeyWIFHAKQJYHVTQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Caprolactone
  • Delta valerolactone
  • Delta_valerolactone
  • Oxepane
  • Oxane
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point172 - 174 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.76 g/LALOGPS
logP0.16ALOGPS
logP-0.92ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity95.05 m³·mol⁻¹ChemAxon
Polarizability39.36 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+188.00331661259
DarkChem[M-H]-179.47631661259
DeepCCS[M-2H]-228.46730932474
DeepCCS[M+Na]+204.33930932474
AllCCS[M+H]+187.832859911
AllCCS[M+H-H2O]+185.332859911
AllCCS[M+NH4]+190.232859911
AllCCS[M+Na]+190.832859911
AllCCS[M-H]-194.432859911
AllCCS[M+Na-2H]-194.832859911
AllCCS[M+HCOO]-195.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinncassiol ACC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O4180.1Standard polar33892256
Cinncassiol ACC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O2890.6Standard non polar33892256
Cinncassiol ACC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O3101.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cinncassiol A,1TMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3042.9Semi standard non polar33892256
Cinncassiol A,1TMS,isomer #2CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C3060.7Semi standard non polar33892256
Cinncassiol A,1TMS,isomer #3CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3074.0Semi standard non polar33892256
Cinncassiol A,1TMS,isomer #4CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O3077.9Semi standard non polar33892256
Cinncassiol A,1TMS,isomer #5CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O3073.0Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3005.0Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #10CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O3052.9Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O3007.1Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O2995.7Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C2995.5Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #5CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C3033.5Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #6CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C3040.7Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #7CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C3047.4Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #8CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O3040.4Semi standard non polar33892256
Cinncassiol A,2TMS,isomer #9CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O3046.2Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O2967.3Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #10CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O3011.1Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O2971.7Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C2973.0Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O2963.1Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #5CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C2962.8Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #6CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C2970.5Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #7CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C3000.0Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #8CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C3013.5Semi standard non polar33892256
Cinncassiol A,3TMS,isomer #9CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C3011.6Semi standard non polar33892256
Cinncassiol A,4TMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O2973.1Semi standard non polar33892256
Cinncassiol A,4TMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C2972.4Semi standard non polar33892256
Cinncassiol A,4TMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C2976.6Semi standard non polar33892256
Cinncassiol A,4TMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C2969.5Semi standard non polar33892256
Cinncassiol A,4TMS,isomer #5CC1=C(C(C)CO)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C3008.1Semi standard non polar33892256
Cinncassiol A,5TMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C)CC2(O[Si](C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C)C(C)CCC34O[Si](C)(C)C)C12O[Si](C)(C)C2965.7Semi standard non polar33892256
Cinncassiol A,1TBDMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3279.9Semi standard non polar33892256
Cinncassiol A,1TBDMS,isomer #2CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3282.3Semi standard non polar33892256
Cinncassiol A,1TBDMS,isomer #3CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3284.9Semi standard non polar33892256
Cinncassiol A,1TBDMS,isomer #4CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O3287.3Semi standard non polar33892256
Cinncassiol A,1TBDMS,isomer #5CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3292.8Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O3442.7Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #10CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3487.1Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O3456.9Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3451.7Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3436.9Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #5CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3452.2Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #6CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3468.4Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #7CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3467.8Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #8CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O3470.2Semi standard non polar33892256
Cinncassiol A,2TBDMS,isomer #9CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3461.1Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O3629.7Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #10CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3672.4Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3616.6Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3617.1Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3628.3Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #5CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3620.5Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #6CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3618.4Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #7CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3664.7Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #8CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3651.1Semi standard non polar33892256
Cinncassiol A,3TBDMS,isomer #9CC1=C(C(C)CO)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3669.6Semi standard non polar33892256
Cinncassiol A,4TBDMS,isomer #1CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O3829.9Semi standard non polar33892256
Cinncassiol A,4TBDMS,isomer #2CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O)C12O[Si](C)(C)C(C)(C)C3837.4Semi standard non polar33892256
Cinncassiol A,4TBDMS,isomer #3CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3829.2Semi standard non polar33892256
Cinncassiol A,4TBDMS,isomer #4CC1=C(C(C)CO[Si](C)(C)C(C)(C)C)CC2(O)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3833.9Semi standard non polar33892256
Cinncassiol A,4TBDMS,isomer #5CC1=C(C(C)CO)CC2(O[Si](C)(C)C(C)(C)C)C3(C)CC(=O)OC4(C(O[Si](C)(C)C(C)(C)C)C(C)CCC34O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3886.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol A GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-1901000000-266ac3e3370a2a9182ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol A GC-MS (4 TMS) - 70eV, Positivesplash10-0bt9-4409035000-4064d21232ec9e2456222017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol A 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 - Cinncassiol A 10V, Positive-QTOFsplash10-0159-0009000000-a4df3f1424c336bb8c192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 20V, Positive-QTOFsplash10-014j-5019000000-3832c71e4410de0e6e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 40V, Positive-QTOFsplash10-0pba-9002000000-512d4002a229120a50472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 10V, Negative-QTOFsplash10-001i-0009000000-232437e781d49d3b0baf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 20V, Negative-QTOFsplash10-0gx0-1009000000-f8914a546bd2aa53ef342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 40V, Negative-QTOFsplash10-0a4l-9113000000-5846f6d99f672d0ac24c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 10V, Negative-QTOFsplash10-001i-0009000000-7f394c7458251fb3d2c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 20V, Negative-QTOFsplash10-001i-0009000000-3ae4a8058874c9cdad1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 40V, Negative-QTOFsplash10-0gc1-0619000000-bfab011bc8a6ccfd57f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 10V, Positive-QTOFsplash10-001i-0009000000-33341a0b02e7805263c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 20V, Positive-QTOFsplash10-0089-0069000000-ba4cfd18152cd0a8e40c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol A 40V, Positive-QTOFsplash10-0006-9225000000-722daa14f734e86d1f692021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB013803
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12880072
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.