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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:09:23 UTC
Update Date2022-03-07 02:55:33 UTC
HMDB IDHMDB0037904
Secondary Accession Numbers
  • HMDB37904
Metabolite Identification
Common NameMadlongiside C
DescriptionMadlongiside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Madlongiside C.
Structure
Data?1563863106
Synonyms
ValueSource
3,4,5-Trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC35H56O10
Average Molecular Weight636.8131
Monoisotopic Molecular Weight636.387348012
IUPAC Name3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number67258-70-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3
InChI KeyLHEBDLOFQQYJHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Steroid
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Primary 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 Point196 - 198 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility27.88 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP1.84ALOGPS
logP1.29ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity164.82 m³·mol⁻¹ChemAxon
Polarizability70.25 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]+240.76531661259
DarkChem[M-H]-230.46231661259
DeepCCS[M-2H]-278.0130932474
DeepCCS[M+Na]+252.82430932474
AllCCS[M+H]+245.332859911
AllCCS[M+H-H2O]+244.632859911
AllCCS[M+NH4]+245.932859911
AllCCS[M+Na]+246.132859911
AllCCS[M-H]-226.732859911
AllCCS[M+Na-2H]-230.632859911
AllCCS[M+HCOO]-235.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O3132.8Standard polar33892256
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O4438.8Standard non polar33892256
Madlongiside CCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O5264.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Madlongiside C,1TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15115.2Semi standard non polar33892256
Madlongiside C,1TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15109.2Semi standard non polar33892256
Madlongiside C,1TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15117.6Semi standard non polar33892256
Madlongiside C,1TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15125.4Semi standard non polar33892256
Madlongiside C,1TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15182.5Semi standard non polar33892256
Madlongiside C,1TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15178.3Semi standard non polar33892256
Madlongiside C,1TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15166.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15054.4Semi standard non polar33892256
Madlongiside C,2TMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14991.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14982.3Semi standard non polar33892256
Madlongiside C,2TMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15067.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15052.1Semi standard non polar33892256
Madlongiside C,2TMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15040.2Semi standard non polar33892256
Madlongiside C,2TMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C15014.6Semi standard non polar33892256
Madlongiside C,2TMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15067.6Semi standard non polar33892256
Madlongiside C,2TMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15049.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C15038.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15151.4Semi standard non polar33892256
Madlongiside C,2TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15035.0Semi standard non polar33892256
Madlongiside C,2TMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15127.3Semi standard non polar33892256
Madlongiside C,2TMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15139.8Semi standard non polar33892256
Madlongiside C,2TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15030.1Semi standard non polar33892256
Madlongiside C,2TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15036.0Semi standard non polar33892256
Madlongiside C,2TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C15004.5Semi standard non polar33892256
Madlongiside C,2TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14970.5Semi standard non polar33892256
Madlongiside C,2TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15048.9Semi standard non polar33892256
Madlongiside C,2TMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15026.7Semi standard non polar33892256
Madlongiside C,2TMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15023.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14947.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14896.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14872.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14836.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14902.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14860.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14842.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14933.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14928.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14883.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14863.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14944.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14927.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14844.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #22CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14820.6Semi standard non polar33892256
Madlongiside C,3TMS,isomer #23CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14860.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #24CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14842.3Semi standard non polar33892256
Madlongiside C,3TMS,isomer #25CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14827.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #26CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14970.6Semi standard non polar33892256
Madlongiside C,3TMS,isomer #27CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14964.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #28CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14905.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #29CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14960.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14919.5Semi standard non polar33892256
Madlongiside C,3TMS,isomer #30CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14870.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #31CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C)C5C(O[Si](C)(C)C)CC43C)C2C14879.4Semi standard non polar33892256
Madlongiside C,3TMS,isomer #32CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14962.2Semi standard non polar33892256
Madlongiside C,3TMS,isomer #33CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14958.1Semi standard non polar33892256
Madlongiside C,3TMS,isomer #34CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14951.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #35CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15092.9Semi standard non polar33892256
Madlongiside C,3TMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14895.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14856.7Semi standard non polar33892256
Madlongiside C,3TMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C14940.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(CO)C5C(O)CC43C)C2C14876.8Semi standard non polar33892256
Madlongiside C,3TMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO[Si](C)(C)C)C5C(O)CC43C)C2C14857.0Semi standard non polar33892256
Madlongiside C,3TMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C)CC43C)C2C14815.9Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15325.0Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15317.1Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15312.9Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15333.6Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15398.6Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15388.8Semi standard non polar33892256
Madlongiside C,1TBDMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15385.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #1CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15500.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #10CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15423.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #11CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15427.2Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #12CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15497.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #13CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15491.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #14CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15472.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #15CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15438.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #16CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15511.1Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #17CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15493.7Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #18CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15492.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #19CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15606.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #2CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15477.7Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #20CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15583.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #21CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C15596.3Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #3CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O)CC43C)C2C15483.4Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #4CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15480.9Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #5CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5C(O)CC43C)C2C15431.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #6CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)(CO)C5C(O[Si](C)(C)C(C)(C)C)CC43C)C2C15410.2Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #7CC1(C)CCC2(C(=O)OC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15501.0Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #8CC1(C)CCC2(C(=O)OC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15479.6Semi standard non polar33892256
Madlongiside C,2TBDMS,isomer #9CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5C(O)CC43C)C2C15481.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aou-2200349000-e316486d9c08117a9f4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Madlongiside C GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Positive-QTOFsplash10-00kr-0200928000-4138a4f1d9f85d31b3752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Positive-QTOFsplash10-00kr-0200913000-9529e5130cf9a9d0a4a12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Positive-QTOFsplash10-000i-3200911000-cbfd535cc6277370c9be2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Negative-QTOFsplash10-000i-1200749000-6188b9d2d2d005eb4b0e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Negative-QTOFsplash10-0019-2600943000-9751f78895817b45cc732015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Negative-QTOFsplash10-006x-9100720000-f73a1dc528ae7328dc192015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Negative-QTOFsplash10-000i-0200449000-d28d954b8a918316e2d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Negative-QTOFsplash10-05a9-9700747000-c834d09d0a52e6ad38fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Negative-QTOFsplash10-0ab9-1000910000-2a607a8e7e46177493492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 10V, Positive-QTOFsplash10-000i-0000419000-5f599d4edf19a41eeb202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 20V, Positive-QTOFsplash10-000i-0200921000-c5de59c2cf84169b9e472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Madlongiside C 40V, Positive-QTOFsplash10-00xr-0619100000-205f6377a13b4101e4602021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017060
KNApSAcK IDC00046809
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73814006
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1864081
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.