Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:52:48 UTC
Updated at2022-03-17 20:52:48 UTC
NP-MRD IDNP0048205
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid I
DescriptionGanoderic acid I, also known as ganoderate I, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid I is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderic acid I has been detected, but not quantified in, mushrooms. Ganoderic acid I is found in Ganoderma lucidum and Ganoderma lucidum (FR.)KARST. . This could make ganoderic acid I a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Ganoderate IGenerator
6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-hydroxy-2-methyl-4-oxoheptanoateGenerator
Chemical FormulaC30H44O8
Average Mass532.6656 Da
Monoisotopic Mass532.30362 Da
IUPAC Name6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-hydroxy-2-methyl-4-oxoheptanoic acid
Traditional Name6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-6-hydroxy-2-methyl-4-oxoheptanoic acid
CAS Registry Number98665-20-4
SMILES
CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O
InChI Identifier
InChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37)
InChI KeyZWMMEKXOLCCKLA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ganoderma lucidumFungi
Ganoderma lucidum (FR.)KARST.Fungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic 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
logP2.83ALOGPS
logP2.14ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity140.46 m³·mol⁻¹ChemAxon
Polarizability56.58 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035310
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013978
KNApSAcK IDC00024058
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73657195
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References