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Showing Compound Quinquenoside R1 (FDB020705)

Record Information
Version1.0
Creation date2010-04-08 22:15:12 UTC
Update date2019-11-26 03:19:20 UTC
Primary IDFDB020705
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameQuinquenoside R1
DescriptionQuinquenoside R1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Quinquenoside R1.
CAS Number85013-02-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.69 g/LALOGPS
logP-0.18ALOGPS
logP-1.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area383.36 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity276.04 m³·mol⁻¹ChemAxon
Polarizability122.55 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC56H94O24
IUPAC name{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate
InChI IdentifierInChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3
InChI KeySNHCPECPLQRJNL-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C
Average Molecular Weight1151.3312
Monoisotopic Molecular Weight1150.613503936
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Primary 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, Positivesplash10-05rr-1810202946-611a26b145b1f9610e2a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-0300606934-d51ee6bd68f4dfc52be62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-3710907521-0ccc3b729c2071d6f60a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-9720002233-9fb05c891b1c07c1d7f82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-9820101212-aa74bebb5724601dcea32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230102200-3cefa82c968beb21a5c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pdl-2400301940-a28a4e75181a491173a92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900202100-e35761bfb558775b37352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-2900000010-90442140148e629d3c4f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-4900000000-8e75bb858c1239cdf7b02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000002-838cd56d4aa4292d1dff2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000002-29176dc5e4b9e662ccb32021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5357710
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40874
CRC / DFC (Dictionary of Food Compounds) IDJFN52-F:MXB47-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00031120
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