Np mrd loader

Record Information
Version2.0
Created at2022-03-17 21:16:11 UTC
Updated at2022-03-17 21:16:11 UTC
NP-MRD IDNP0049668
Secondary Accession NumbersNone
Natural Product Identification
Common Name[6]-Gingerdiol 3,5-diacetate
Description[6]-Gingerdiol 3,5-diacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. [6]-Gingerdiol 3,5-diacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, [6]-Gingerdiol 3,5-diacetate has been detected, but not quantified in, gingers and herbs and spices. This could make [6]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
[6]-Gingerdiol 3,5-diacetic acidGenerator
3-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetic acidGenerator
Chemical FormulaC21H32O6
Average Mass380.4752 Da
Monoisotopic Mass380.21989 Da
IUPAC Name3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate
Traditional Name3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate
CAS Registry Number143615-75-2
SMILES
CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O
InChI Identifier
InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3
InChI KeyPXBFKEHWQRAQQD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.51ALOGPS
logP4.06ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity102.55 m³·mol⁻¹ChemAxon
Polarizability42.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040568
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020346
KNApSAcK IDNot Available
Chemspider ID4476431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317587
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References