Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:52:56 UTC
Updated at2022-03-17 20:52:56 UTC
NP-MRD IDNP0048214
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid Mf
DescriptionGanoderic acid Mf, also known as ganoderate MF, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid Mf is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderic acid MF has been detected, but not quantified in, mushrooms. Ganoderic acid Mf is found in Ganoderma lucidum . This could make ganoderic acid MF a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Ganoderate MFGenerator
(+)-Ganoderic acid MFHMDB
3alpha-Acetoxy-15alpha-hydroxy-5alpha-lanosta-7,9(11),24E-trien-26-Oic acidHMDB
(2E)-6-[5-(Acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoateGenerator
Ganoderic acid MFMeSH
Chemical FormulaC32H48O5
Average Mass512.7205 Da
Monoisotopic Mass512.35017 Da
IUPAC Name(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
Traditional Name(2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
CAS Registry Number108026-94-4
SMILES
CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
InChI Identifier
InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+
InChI KeyNXZJPJLQVAKBTH-RGVLZGJSSA-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
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
logP6.93ALOGPS
logP5.75ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity148.05 m³·mol⁻¹ChemAxon
Polarizability60 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035330
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014000
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14137634
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References