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Showing Compound Tragopogonsaponin C (FDB017068)

Record Information
Version1.0
Creation date2010-04-08 22:12:49 UTC
Update date2019-11-26 03:14:09 UTC
Primary IDFDB017068
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTragopogonsaponin C
DescriptionTragopogonsaponin C 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. Based on a literature review a small amount of articles have been published on Tragopogonsaponin C.
CAS Number13436-66-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.33ALOGPS
logP4.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area268.43 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity241.9 m³·mol⁻¹ChemAxon
Polarizability103.26 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC51H72O17
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-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}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31?,32?,33+,34-,36-,37-,38-,39+,40-,41+,43+,44-,48-,49+,50+,51+/m0/s1
InChI KeyCQLXSSXKONOTMU-MTTIROAVSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)=CC=C1O
Average Molecular Weight957.1072
Monoisotopic Molecular Weight956.476950878
Classification
Description 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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Methoxyphenol
  • Tricarboxylic acid or derivatives
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Beta-hydroxy acid
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Carboxylic acid
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Ether
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0540-0301419605-158ab90b7507734c347a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c30-0400916501-8f8d1cdde6e264abe7712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0300911000-3a22db66622d801298ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vl-1811139818-23c4a6c1bf1a0f5e91be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0901113400-1908808e2388420690ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-2900001100-da972ea60d70f9739c3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900100203-ab94f72f815c17ad66752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-0900802102-4847759858cd5d3db3e02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-1900301031-3da42b084efc880f12e62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0209003054-4251e91effb51930e7bd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-1400014192-d9e8fd4e9eb1096a58df2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w5i-1900224000-ca1bb9feca1c90a74c982021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37912
CRC / DFC (Dictionary of Food Compounds) IDHNS80-T:KVZ72-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference