Record Information
Version1.0
Creation date2019-09-16 21:23:14 UTC
Update date2019-11-27 17:53:42 UTC
Primary IDFDB093556
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone
Description(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP3.38ALOGPS
logP2.81ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area221.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity196.34 m³·mol⁻¹ChemAxon
Polarizability85.83 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC42H64O14
IUPAC name(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C42H64O14/c1-37(2)16-20-19-8-9-23-39(5)12-11-24(38(3,4)22(39)10-13-41(23,7)40(19,6)14-15-42(20)17-25(37)54-36(42)51)53-35-32(28(46)26(44)21(18-43)52-35)56-34-30(48)27(45)29(47)31(55-34)33(49)50/h8,20-32,34-35,43-48H,9-18H2,1-7H3,(H,49,50)/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35+,39+,40-,41-,42-/m1/s1
InChI KeyLIBFICRLZUXATQ-HUTCXTCQSA-N
Isomeric SMILES[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2
Average Molecular Weight792.96
Monoisotopic Molecular Weight792.429606741
Classification
ClassificationNot classified
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ar9-0100922600-9db1140f5f9d8ce8cb42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0100911100-40c58305619ee760aa8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-2302900000-fb7b3dd91690a12129faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6y-1400733900-cf4eca5a90b05056a771View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-1600922200-6dc53fc1132781d71f6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfv-3600900000-f69fbaec67cb947456ddView in MoNA
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) IDNot Available
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
FoodReference
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