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Record Information
Version3.6
Creation Date2012-09-12 00:41:27 UTC
Update Date2017-08-18 02:47:43 UTC
HMDB IDHMDB0039289
Secondary Accession Numbers
  • HMDB39289
Metabolite Identification
Common Name29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide]
Description29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] is found in pulses. 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] is a constituent of Cyamopsis tetragonoloba (guar).
Structure
Thumb
Synonyms
ValueSource
2-Ethylhexyl dihydrogen phosphate, ditriethanolamine saltHMDB
mono(2-Ethylhexyl) phosphate triethanolamine salt (1:2)HMDB
Chemical FormulaC66H106O32
Average Molecular Weight1411.5286
Monoisotopic Molecular Weight1410.666721296
IUPAC Name6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number107110-04-3
SMILES
CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)
InChI KeyIGTFYSDYGNVEHK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
  • Waste products
Application
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Cytoplasm
  • Extracellular
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.3 mg/mLALOGPS
logP0.47ALOGPS
logP-2.1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area509.04 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity324.9 m3·mol-1ChemAxon
Polarizability145.23 Å3ChemAxon
Number of Rings11ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDNot Available
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDFDB018834
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB0039289
      METLIN IDNot Available
      PubChem CompoundNot Available
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General References
      1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .