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Showing Compound Gibberellin A4 glucosyl ester (FDB018001)

Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2019-11-26 03:15:32 UTC
Primary IDFDB018001
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGibberellin A4 glucosyl ester
DescriptionGibberellin A4 glucosyl ester belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Gibberellin A4 glucosyl ester.
CAS Number54788-52-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.43 g/LALOGPS
logP-0.11ALOGPS
logP-0.71ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.51 m³·mol⁻¹ChemAxon
Polarizability50.35 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H34O10
IUPAC name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
InChI IdentifierInChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1
InChI KeyWAJNZXFSVANOAB-BELPUEJPSA-N
Isomeric SMILES[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O
Average Molecular Weight494.5315
Monoisotopic Molecular Weight494.215197308
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
  • 20-norgibberellane diterpenoid
  • Diterpene lactone
  • Diterpenoid
  • Gibberellin
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Hexose monosaccharide
  • Caprolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Gamma butyrolactone
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen 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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGibberellin A4 glucosyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, TBDMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, TBDMS_3_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, TBDMS_3_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, TBDMS_3_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGibberellin A4 glucosyl ester, "Gibberellin A4 glucosyl ester,2TBDMS,#9" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0101900000-d011cde4b4559f9b6b832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3003900000-9132a8f03164075d5c712021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9131500000-ae79f344d593f6deee412021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0001900000-22a02e107b449abf4f982021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002k-0133900000-80866b8754f35426854b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-8509200000-ce6ab22a11361336c0972021-09-24View 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 IDHMDB38610
CRC / DFC (Dictionary of Food Compounds) IDJFT78-V:LDL20-S
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 IDSNot Available
Associated Foods
FoodContent Range AverageReference
Green beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Yellow wax beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
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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