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Showing Compound Floratheasaponin B (FDB001808)

Record Information
Version1.0
Creation date2010-04-08 22:05:07 UTC
Update date2019-11-26 02:56:40 UTC
Primary IDFDB001808
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFloratheasaponin B
DescriptionFloratheasaponin b is a member of the class of compounds known as triterpene saponins. Triterpene saponins 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. Floratheasaponin b is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin b can be found in tea, which makes floratheasaponin b a potential biomarker for the consumption of this food product.
CAS Number865855-21-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP1.48ALOGPS
logP0.75ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area426.73 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity304.38 m³·mol⁻¹ChemAxon
Polarizability132.06 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC62H96O27
IUPAC name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChI IdentifierInChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1
InChI KeyPGWPRNGBVSFHFT-ZEIXNUPXSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight1273.4094
Monoisotopic Molecular Weight1272.613897866
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
  • Oligosaccharide
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 16-oxosteroid
  • Oxosteroid
  • 7-hydroxysteroid
  • 7-alpha-hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Fatty acid ester
  • Hydroxy acid
  • Pyran
  • Fatty acyl
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
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, Negativesplash10-0uka-4950002000-84d01382e0b7d8ed8a312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v0s-2930003001-baaee2894aca99961b912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-7900002001-0abcca40b6cec39bbe382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-7ac5c1f604aefaae155f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-7930000000-cdc6b06b26271e8c37702021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000011-a1074779bdbafd11276b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abc-8970007015-5b2fc83d6be52da97d042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kml-6520009035-2b0a50df63837f765fcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00aj-9620025034-f92883accf287369cf712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1590000000-b0c9478f9e851a7bb29d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-9860052003-543dc9ccee55b4f554622021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi1-6940264101-f7acda8b19ac1adf91cb2021-10-21View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00030270
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.