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Showing Compound Tuberoside F (FDB007155)

Record Information
Version1.0
Creation date2010-04-08 22:07:28 UTC
Update date2019-11-26 03:01:32 UTC
Primary IDFDB007155
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTuberoside F
DescriptionTuberoside f is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Tuberoside f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tuberoside f can be found in potato, which makes tuberoside f a potential biomarker for the consumption of this food product.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP-0.05ALOGPS
logP-2.2ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area355.29 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity256.89 m³·mol⁻¹ChemAxon
Polarizability113.39 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC52H86O23
IUPAC name2-[(4-hydroxy-6-{[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
InChI IdentifierInChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21(2)68-47/h11,20-31,33-49,53-65H,8-10,12-19H2,1-7H3/b32-11-
InChI KeyWUEKEPWPDVRLTE-MDVINBTASA-N
Isomeric SMILESCOC1(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O\C1=C/CC(C)COC1OC(CO)C(O)C(O)C1O
Average Molecular Weight1079.2254
Monoisotopic Molecular Weight1078.555989058
Classification
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • Diterpenoid
  • 2-hydroxysteroid
  • Hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Dialkyl ether
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Primary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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, Positivesplash10-02vi-4110105419-f08f680904d1e2b3e90a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-0100306916-b5d9b17446d6fbcc743c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069a-3221135903-4220db09e0da2dc85f5d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvi-9520013068-76b2932955eac608b08c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-6900006206-a5b28c6dfa86d22a557f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-4900016211-4eb876a3f16074f79dfd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9600001203-d7850daffa697185b4a82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-7900001606-5bf4e800c30c95b4fe6d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9510400001-13b7b48169ab964326dd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000002-55ef5bfd293e4aa303c42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06tf-9200000001-864dc4bc3bb7e9f1949d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9100000334-5fd7c741eb6dc996b1122021-10-21View 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) IDMGO89-O:MHO61-H
EAFUS IDNot Available
Dr. Duke IDTUBEROSIDE-F
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
PotatoExpected but not quantifiedNot AvailableDUKE
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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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).