Record Information
Version1.0
Creation date2010-04-08 22:12:04 UTC
Update date2019-11-26 03:12:15 UTC
Primary IDFDB015810
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name19-Hydroxycinnzeylanol 19-glucoside
Description19-Hydroxycinnzeylanol 19-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 19-Hydroxycinnzeylanol 19-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number73613-34-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility36 g/LALOGPS
logP-1.6ALOGPS
logP-3.9ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)11.27ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area229.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.75 m³·mol⁻¹ChemAxon
Polarizability51.22 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC26H42O13
IUPAC name(1R,2R,3S,6S,7R,10R,11S,13R,14R)-3,7,10-trimethyl-11-(1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecane-2,6,9,11,13,14-hexol
InChI IdentifierInChI=1S/C26H42O13/c1-11-5-6-22(33)19(3)9-24(35)20(4)21(32,10-23(19,34)26(20,36)25(22,39-24)17(11)31)12(2)8-37-18-16(30)15(29)14(28)13(7-27)38-18/h11-18,27-36H,5-10H2,1-4H3/t11-,12?,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23+,24?,25+,26+/m0/s1
InChI KeyJDXUGCGESVBRHW-MFQYDCNLSA-N
Isomeric SMILESCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
Average Molecular Weight562.6039
Monoisotopic Molecular Weight562.26254143
Classification
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ryanodane diterpenoid
  • Diterpenoid
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxepane
  • Oxane
  • Monosaccharide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • 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, Positivesplash10-01pk-0005090000-2f0a33ec7f1bdff0d7972016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1109120000-0cdeee99d5b439d6d46d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-5209010000-e65db089a4e6dd06a9ee2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1203190000-6bed7b80b77e918bf64f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kc-5819160000-a1794f2a8a824b54420a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9205000000-63adf9a1d525e85c609d2016-08-03View 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 IDHMDB36856
CRC / DFC (Dictionary of Food Compounds) IDLXL43-L:KJL64-N
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 IDSJWM27-L:KJL64-N
Associated Foods
FoodContent Range AverageReference
No data available in table
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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