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Showing Compound Trigoneoside Xa (FDB015380)

Record Information
Version1.0
Creation date2010-04-08 22:11:48 UTC
Update date2019-11-26 03:11:32 UTC
Primary IDFDB015380
Secondary Accession Numbers
  • FDB015378
Chemical Information
FooDB NameTrigoneoside Xa
DescriptionTrigoneoside Xb belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Trigoneoside Xb.
CAS Number290347-51-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP-0.74ALOGPS
logP-1.2ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity219.98 m³·mol⁻¹ChemAxon
Polarizability97.3 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC45H76O19
IUPAC name2-[(2-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
InChI IdentifierInChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3
InChI KeyWROHFEWGWYQNPP-UHFFFAOYSA-N
Isomeric SMILESCC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
Average Molecular Weight921.0735
Monoisotopic Molecular Weight920.49808025
Classification
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • 2-hydroxysteroid
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Acetal
  • Polyol
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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, Positivesplash10-0lxt-0200253905-1079c71df8fdd12f57902016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0530797801-c4698b10bcf250b54aa82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-3621596412-0ca1b9a8d5bca7a41d2e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0j4i-3800118629-61ed6286826f6c39cb6b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900023311-38d6c126f2f7cbcc040b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9800105100-ff949586fef98e3c17602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000029-6f1df2bf53154a05f8f22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-9200001374-aff0a6fce1da38310fee2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100001220-ef2c27bc14ea4fb455322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000020429-0b001f12860b3ad87d572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-2304191415-de1e284b90d6cf167ccc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9100441430-91d52a7e082f80eeb2cc2021-09-24View 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 IDHMDB36484
CRC / DFC (Dictionary of Food Compounds) IDHHL47-P:KBO90-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00033440
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
FenugreekExpected but not quantifiedNot AvailableKNAPSACK
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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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.