Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:09 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033828
Secondary Accession Numbers
  • HMDB33828
Metabolite Identification
Common NameDesglucocheirotoxol
DescriptionDesglucocheirotoxol 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. Based on a literature review a small amount of articles have been published on Desglucocheirotoxol.
Structure
Data?1563862467
Synonyms
ValueSource
DeglucocheirotoxolHMDB
Chemical FormulaC29H44O10
Average Molecular Weight552.6537
Monoisotopic Molecular Weight552.293447628
IUPAC Name4-[7,11-dihydroxy-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 Nameconvallotoxol
CAS Registry Number29336-13-8
SMILES
CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3
InChI KeyUQEKVLJMBGSQGS-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 Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • 19-hydroxysteroid
  • 14-hydroxysteroid
  • 5-hydroxysteroid
  • Hydroxysteroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Lactone
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.61 g/LALOGPS
logP-0.34ALOGPS
logP-0.17ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.18ChemAxon
pKa (Strongest Basic)0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity137.77 m³·mol⁻¹ChemAxon
Polarizability59.67 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]+222.19531661259
DarkChem[M-H]-212.84431661259
DeepCCS[M+H]+220.65230932474
DeepCCS[M-H]-218.25630932474
DeepCCS[M-2H]-251.1430932474
DeepCCS[M+Na]+226.77230932474
AllCCS[M+H]+229.032859911
AllCCS[M+H-H2O]+227.932859911
AllCCS[M+NH4]+230.132859911
AllCCS[M+Na]+230.432859911
AllCCS[M-H]-219.732859911
AllCCS[M+Na-2H]-222.032859911
AllCCS[M+HCOO]-224.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DesglucocheirotoxolCC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O3343.4Standard polar33892256
DesglucocheirotoxolCC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O4194.5Standard non polar33892256
DesglucocheirotoxolCC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O5090.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Desglucocheirotoxol,1TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4761.2Semi standard non polar33892256
Desglucocheirotoxol,1TMS,isomer #2CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4816.7Semi standard non polar33892256
Desglucocheirotoxol,1TMS,isomer #3CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4790.2Semi standard non polar33892256
Desglucocheirotoxol,1TMS,isomer #4CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4796.1Semi standard non polar33892256
Desglucocheirotoxol,1TMS,isomer #5CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4822.4Semi standard non polar33892256
Desglucocheirotoxol,1TMS,isomer #6CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4826.4Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O4712.5Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #10CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4703.7Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #11CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4718.6Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #12CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4743.7Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #13CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4777.7Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #14CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4769.8Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #15CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4781.2Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4713.8Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4685.2Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4692.3Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4721.3Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #6CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4734.0Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #7CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4730.3Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #8CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4737.5Semi standard non polar33892256
Desglucocheirotoxol,2TMS,isomer #9CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4766.3Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O4596.3Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #10CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4598.1Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #11CC1OC(OC2CCC3(CO)C4CCC5(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)C1O4536.1Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #12CC1OC(OC2CCC3(CO)C4CCC5(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)C1O4543.1Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #13CC1OC(OC2CCC3(CO)C4CCC5(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)C4592.4Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #14CC1OC(OC2CCC3(CO)C4CCC5(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)C1O4615.9Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #15CC1OC(OC2CCC3(CO)C4CCC5(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)C4611.9Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #16CC1OC(OC2CCC3(CO)C4CCC5(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)C4621.3Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #17CC1OC(OC2CCC3(CO)C4CCC5(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)C1O4605.9Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #18CC1OC(OC2CCC3(CO)C4CCC5(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)C4604.5Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #19CC1OC(OC2CCC3(CO)C4CCC5(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)C4611.1Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O4543.2Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #20CC1OC(OC2CCC3(CO)C4CCC5(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)C4716.6Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C)C1O4540.9Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C4594.6Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O[Si](C)(C)C)C(O)C1O4551.6Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O[Si](C)(C)C)C1O4553.8Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #7CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C)C2)C(O)C(O)C1O[Si](C)(C)C4595.3Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #8CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4594.0Semi standard non polar33892256
Desglucocheirotoxol,3TMS,isomer #9CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4591.9Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C1O4378.2Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #10CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4501.7Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #11CC1OC(OC2CCC3(CO)C4CCC5(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)C1O4400.9Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #12CC1OC(OC2CCC3(CO)C4CCC5(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)C4398.8Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #13CC1OC(OC2CCC3(CO)C4CCC5(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)C4407.1Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #14CC1OC(OC2CCC3(CO)C4CCC5(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)C4513.0Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #15CC1OC(OC2CCC3(CO)C4CCC5(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)C4511.1Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C1O4374.5Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4438.3Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C1O4403.4Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4402.8Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4409.6Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #7CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C1O4415.7Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #8CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4417.5Semi standard non polar33892256
Desglucocheirotoxol,4TMS,isomer #9CC1OC(OC2CCC3(CO[Si](C)(C)C)C4CCC5(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)C4428.1Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O4973.8Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #2CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O5012.7Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #3CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O4992.5Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #4CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5015.5Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #5CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5038.5Semi standard non polar33892256
Desglucocheirotoxol,1TBDMS,isomer #6CC1OC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5047.5Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O[Si](C)(C)C(C)(C)C)C4CCC3(O)C2)C(O)C(O)C1O5130.1Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #10CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5133.0Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #11CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5151.7Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #12CC1OC(OC2CCC3(CO)C4CCC5(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)C5175.7Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #13CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5207.6Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #14CC1OC(OC2CCC3(CO)C4CCC5(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)C5200.7Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #15CC1OC(OC2CCC3(CO)C4CCC5(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)C5216.0Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O[Si](C)(C)C(C)(C)C)C2)C(O)C(O)C1O5135.2Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5104.6Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5119.9Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5143.9Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #6CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5155.2Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #7CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5146.0Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #8CC1OC(OC2CCC3(CO)C4CCC5(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)C1O5157.9Semi standard non polar33892256
Desglucocheirotoxol,2TBDMS,isomer #9CC1OC(OC2CCC3(CO)C4CCC5(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)C5189.5Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #1CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5234.8Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #10CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C5217.0Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #11CC1OC(OC2CCC3(CO)C4CCC5(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[Si](C)(C)C(C)(C)C)C(O)C1O5175.2Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #12CC1OC(OC2CCC3(CO)C4CCC5(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[Si](C)(C)C(C)(C)C)C1O5196.7Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #13CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5243.8Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #14CC1OC(OC2CCC3(CO)C4CCC5(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[Si](C)(C)C(C)(C)C)C1O5225.3Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #15CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5227.5Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #16CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5243.2Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #17CC1OC(OC2CCC3(CO)C4CCC5(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[Si](C)(C)C(C)(C)C)C1O5240.1Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #18CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5241.1Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #19CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5256.8Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #2CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5163.8Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #20CC1OC(OC2CCC3(CO)C4CCC5(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)C1O[Si](C)(C)C(C)(C)C5338.9Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #3CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5181.4Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #4CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C5232.8Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #5CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5189.0Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #6CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5202.3Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #7CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C5247.2Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #8CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C1O5207.4Semi standard non polar33892256
Desglucocheirotoxol,3TBDMS,isomer #9CC1OC(OC2CCC3(CO[Si](C)(C)C(C)(C)C)C4CCC5(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)C5207.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (Non-derivatized) - 70eV, Positivesplash10-023a-2438090000-529061fd34c255811f7b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS ("Desglucocheirotoxol,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Desglucocheirotoxol GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Positive-QTOFsplash10-000i-0008490000-e40fbdd7e06c72d602842015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOFsplash10-000i-0109110000-2f55eb2ddde9a22c633b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOFsplash10-000i-0229000000-3955b9b15c25bc6d8b8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Positive-QTOFsplash10-000i-0008490000-e40fbdd7e06c72d602842015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOFsplash10-000i-0109110000-2f55eb2ddde9a22c633b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOFsplash10-000i-0229000000-3955b9b15c25bc6d8b8a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOFsplash10-0zgr-0003390000-305849f80f639f8c1dae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOFsplash10-052r-1109340000-78b22ca75f31fa1ecb822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOFsplash10-0729-2009200000-c28312cf837e1e39dc2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOFsplash10-0zgr-0003390000-305849f80f639f8c1dae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOFsplash10-052r-1109340000-78b22ca75f31fa1ecb822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOFsplash10-0729-2009200000-c28312cf837e1e39dc2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Positive-QTOFsplash10-0f79-0003190000-3a7cd809bc66391175152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Positive-QTOFsplash10-0fe0-0129670000-94d21f7ce18b136a414d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Positive-QTOFsplash10-03du-6791700000-7753e0d2d1aea444adee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 10V, Negative-QTOFsplash10-0udi-0000190000-4ee476f0d1651e125bfc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 20V, Negative-QTOFsplash10-0pbc-7004890000-65734cbae3967f7cee732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Desglucocheirotoxol 40V, Negative-QTOFsplash10-05fu-7008920000-b7aa5fcf59c1aeb72a552021-09-24Wishart 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 IDFDB012486
KNApSAcK IDC00055432
Chemspider ID10444796
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12309172
PDB IDNot Available
ChEBI ID176019
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.