Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:52:21 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034084
Secondary Accession Numbers
  • HMDB34084
Metabolite Identification
Common NameCanesceol
DescriptionCanesceol belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Canesceol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862507
SynonymsNot Available
Chemical FormulaC29H44O11
Average Molecular Weight568.6531
Monoisotopic Molecular Weight568.28836225
IUPAC Name4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one
Traditional Name4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one
CAS Registry Number82228-15-7
SMILES
CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3
InChI KeyBUGNRCRUPAIYMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.05 g/LALOGPS
logP-1.2ALOGPS
logP-1.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.18ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity139.36 m³·mol⁻¹ChemAxon
Polarizability60.4 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+225.35431661259
DarkChem[M-H]-215.81231661259
DeepCCS[M+H]+224.76530932474
DeepCCS[M-H]-222.36930932474
DeepCCS[M-2H]-255.25430932474
DeepCCS[M+Na]+230.67730932474
AllCCS[M+H]+231.632859911
AllCCS[M+H-H2O]+230.532859911
AllCCS[M+NH4]+232.632859911
AllCCS[M+Na]+232.832859911
AllCCS[M-H]-224.232859911
AllCCS[M+Na-2H]-226.632859911
AllCCS[M+HCOO]-229.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O3567.5Standard polar33892256
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O4239.3Standard non polar33892256
CanesceolCC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O5204.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Canesceol,1TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4939.4Semi standard non polar33892256
Canesceol,1TMS,isomer #2CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4922.0Semi standard non polar33892256
Canesceol,1TMS,isomer #3CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4979.4Semi standard non polar33892256
Canesceol,1TMS,isomer #4CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4952.7Semi standard non polar33892256
Canesceol,1TMS,isomer #5CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4964.2Semi standard non polar33892256
Canesceol,1TMS,isomer #6CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4980.6Semi standard non polar33892256
Canesceol,1TMS,isomer #7CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4983.7Semi standard non polar33892256
Canesceol,2TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4844.9Semi standard non polar33892256
Canesceol,2TMS,isomer #10CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4864.1Semi standard non polar33892256
Canesceol,2TMS,isomer #11CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4890.3Semi standard non polar33892256
Canesceol,2TMS,isomer #12CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4914.2Semi standard non polar33892256
Canesceol,2TMS,isomer #13CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4921.9Semi standard non polar33892256
Canesceol,2TMS,isomer #14CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4929.9Semi standard non polar33892256
Canesceol,2TMS,isomer #15CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4957.2Semi standard non polar33892256
Canesceol,2TMS,isomer #16CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4884.9Semi standard non polar33892256
Canesceol,2TMS,isomer #17CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4908.8Semi standard non polar33892256
Canesceol,2TMS,isomer #18CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4930.9Semi standard non polar33892256
Canesceol,2TMS,isomer #19CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4956.1Semi standard non polar33892256
Canesceol,2TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4908.5Semi standard non polar33892256
Canesceol,2TMS,isomer #20CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4952.0Semi standard non polar33892256
Canesceol,2TMS,isomer #21CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4967.5Semi standard non polar33892256
Canesceol,2TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4894.7Semi standard non polar33892256
Canesceol,2TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4879.6Semi standard non polar33892256
Canesceol,2TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4896.2Semi standard non polar33892256
Canesceol,2TMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4917.4Semi standard non polar33892256
Canesceol,2TMS,isomer #7CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4908.8Semi standard non polar33892256
Canesceol,2TMS,isomer #8CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4858.8Semi standard non polar33892256
Canesceol,2TMS,isomer #9CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4849.1Semi standard non polar33892256
Canesceol,3TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4735.0Semi standard non polar33892256
Canesceol,3TMS,isomer #10CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4730.7Semi standard non polar33892256
Canesceol,3TMS,isomer #11CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4742.8Semi standard non polar33892256
Canesceol,3TMS,isomer #12CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4786.4Semi standard non polar33892256
Canesceol,3TMS,isomer #13CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4786.4Semi standard non polar33892256
Canesceol,3TMS,isomer #14CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4786.0Semi standard non polar33892256
Canesceol,3TMS,isomer #15CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4800.1Semi standard non polar33892256
Canesceol,3TMS,isomer #16CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4732.8Semi standard non polar33892256
Canesceol,3TMS,isomer #17CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4719.1Semi standard non polar33892256
Canesceol,3TMS,isomer #18CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4734.0Semi standard non polar33892256
Canesceol,3TMS,isomer #19CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4779.5Semi standard non polar33892256
Canesceol,3TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4696.8Semi standard non polar33892256
Canesceol,3TMS,isomer #20CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4663.4Semi standard non polar33892256
Canesceol,3TMS,isomer #21CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4681.9Semi standard non polar33892256
Canesceol,3TMS,isomer #22CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4724.9Semi standard non polar33892256
Canesceol,3TMS,isomer #23CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4742.7Semi standard non polar33892256
Canesceol,3TMS,isomer #24CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4747.0Semi standard non polar33892256
Canesceol,3TMS,isomer #25CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4755.7Semi standard non polar33892256
Canesceol,3TMS,isomer #26CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4712.7Semi standard non polar33892256
Canesceol,3TMS,isomer #27CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4729.9Semi standard non polar33892256
Canesceol,3TMS,isomer #28CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4773.7Semi standard non polar33892256
Canesceol,3TMS,isomer #29CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4803.5Semi standard non polar33892256
Canesceol,3TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4669.7Semi standard non polar33892256
Canesceol,3TMS,isomer #30CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4802.4Semi standard non polar33892256
Canesceol,3TMS,isomer #31CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4813.7Semi standard non polar33892256
Canesceol,3TMS,isomer #32CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4788.6Semi standard non polar33892256
Canesceol,3TMS,isomer #33CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4786.9Semi standard non polar33892256
Canesceol,3TMS,isomer #34CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4802.0Semi standard non polar33892256
Canesceol,3TMS,isomer #35CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4891.7Semi standard non polar33892256
Canesceol,3TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4673.9Semi standard non polar33892256
Canesceol,3TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4724.0Semi standard non polar33892256
Canesceol,3TMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4745.1Semi standard non polar33892256
Canesceol,3TMS,isomer #7CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4726.4Semi standard non polar33892256
Canesceol,3TMS,isomer #8CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4734.5Semi standard non polar33892256
Canesceol,3TMS,isomer #9CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4784.1Semi standard non polar33892256
Canesceol,4TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4562.2Semi standard non polar33892256
Canesceol,4TMS,isomer #10CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4537.9Semi standard non polar33892256
Canesceol,4TMS,isomer #11CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4520.9Semi standard non polar33892256
Canesceol,4TMS,isomer #12CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4528.0Semi standard non polar33892256
Canesceol,4TMS,isomer #13CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4585.7Semi standard non polar33892256
Canesceol,4TMS,isomer #14CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4580.0Semi standard non polar33892256
Canesceol,4TMS,isomer #15CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4583.0Semi standard non polar33892256
Canesceol,4TMS,isomer #16CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4598.4Semi standard non polar33892256
Canesceol,4TMS,isomer #17CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4585.0Semi standard non polar33892256
Canesceol,4TMS,isomer #18CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4589.3Semi standard non polar33892256
Canesceol,4TMS,isomer #19CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4601.1Semi standard non polar33892256
Canesceol,4TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4513.0Semi standard non polar33892256
Canesceol,4TMS,isomer #20CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4684.5Semi standard non polar33892256
Canesceol,4TMS,isomer #21CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4507.7Semi standard non polar33892256
Canesceol,4TMS,isomer #22CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4516.2Semi standard non polar33892256
Canesceol,4TMS,isomer #23CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4574.2Semi standard non polar33892256
Canesceol,4TMS,isomer #24CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4578.2Semi standard non polar33892256
Canesceol,4TMS,isomer #25CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4585.3Semi standard non polar33892256
Canesceol,4TMS,isomer #26CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4595.0Semi standard non polar33892256
Canesceol,4TMS,isomer #27CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4527.8Semi standard non polar33892256
Canesceol,4TMS,isomer #28CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4534.4Semi standard non polar33892256
Canesceol,4TMS,isomer #29CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4543.9Semi standard non polar33892256
Canesceol,4TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4515.5Semi standard non polar33892256
Canesceol,4TMS,isomer #30CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4638.6Semi standard non polar33892256
Canesceol,4TMS,isomer #31CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4572.3Semi standard non polar33892256
Canesceol,4TMS,isomer #32CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4574.1Semi standard non polar33892256
Canesceol,4TMS,isomer #33CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4584.3Semi standard non polar33892256
Canesceol,4TMS,isomer #34CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4697.6Semi standard non polar33892256
Canesceol,4TMS,isomer #35CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4682.0Semi standard non polar33892256
Canesceol,4TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4579.2Semi standard non polar33892256
Canesceol,4TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4473.4Semi standard non polar33892256
Canesceol,4TMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4476.6Semi standard non polar33892256
Canesceol,4TMS,isomer #7CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4540.7Semi standard non polar33892256
Canesceol,4TMS,isomer #8CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4519.8Semi standard non polar33892256
Canesceol,4TMS,isomer #9CC1OC(OC2CCC3(CO[Si](C)(C)C)C4C(O[Si](C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4526.7Semi standard non polar33892256
Canesceol,1TBDMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O5137.3Semi standard non polar33892256
Canesceol,1TBDMS,isomer #2CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O5147.5Semi standard non polar33892256
Canesceol,1TBDMS,isomer #3CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O5182.9Semi standard non polar33892256
Canesceol,1TBDMS,isomer #4CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O5152.1Semi standard non polar33892256
Canesceol,1TBDMS,isomer #5CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5185.9Semi standard non polar33892256
Canesceol,1TBDMS,isomer #6CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5206.3Semi standard non polar33892256
Canesceol,1TBDMS,isomer #7CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5211.5Semi standard non polar33892256
Canesceol,2TBDMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O5259.7Semi standard non polar33892256
Canesceol,2TBDMS,isomer #10CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5298.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #11CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5323.3Semi standard non polar33892256
Canesceol,2TBDMS,isomer #12CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O5327.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #13CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5340.3Semi standard non polar33892256
Canesceol,2TBDMS,isomer #14CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5357.9Semi standard non polar33892256
Canesceol,2TBDMS,isomer #15CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5378.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #16CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5314.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #17CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5334.5Semi standard non polar33892256
Canesceol,2TBDMS,isomer #18CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5352.6Semi standard non polar33892256
Canesceol,2TBDMS,isomer #19CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5389.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O5312.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #20CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5385.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #21CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5401.0Semi standard non polar33892256
Canesceol,2TBDMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O5297.1Semi standard non polar33892256
Canesceol,2TBDMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5294.4Semi standard non polar33892256
Canesceol,2TBDMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5315.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5336.8Semi standard non polar33892256
Canesceol,2TBDMS,isomer #7CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O5333.2Semi standard non polar33892256
Canesceol,2TBDMS,isomer #8CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O5284.6Semi standard non polar33892256
Canesceol,2TBDMS,isomer #9CC1OC(OC2CCC3(CO)C4C(O[Si](C)(C)C(C)(C)C)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5278.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-1548190000-43aea57d66cac0f06cc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (1 TMS) - 70eV, Positivesplash10-0201-2713619000-815ed43226fdde28b6702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS ("Canesceol,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Canesceol GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Positive-QTOFsplash10-0pc0-0002590000-bacb1db7e3cf1cb9f9bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOFsplash10-0a4i-0103930000-80ccae5f88cf8db7c1352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOFsplash10-0a4i-1304900000-0a91d64b4abd7fb1dc4c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOFsplash10-0gi1-0001590000-15c19dbe6566759d90112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOFsplash10-0uk9-1104940000-e172272a85a3c1b9c0ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOFsplash10-0096-2009400000-b0520814b9e5c79b73f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Negative-QTOFsplash10-014i-0000190000-ae630e265649f8f7f67a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Negative-QTOFsplash10-06dj-5002590000-29ac0acf7281f8b0c2692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Negative-QTOFsplash10-05br-7007940000-f2b16dc4e2e4ea6bb3d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 10V, Positive-QTOFsplash10-0ldi-0000390000-a8d52ead5b0b87868c1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 20V, Positive-QTOFsplash10-0ldr-0107890000-ee55ba665ba184fd81332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Canesceol 40V, Positive-QTOFsplash10-052f-7721930000-e2807e8e345ea620dc3a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB012343
KNApSAcK IDNot Available
Chemspider ID2959996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3729509
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.