Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:53:01 UTC
Updated at2022-03-17 20:53:02 UTC
NP-MRD IDNP0048220
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid Mj
DescriptionGanoderic acid Mj, also known as ganoderate MJ, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid Mj is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderic acid MJ has been detected, but not quantified in, mushrooms. Ganoderic acid Mj is found in Ganoderma lucidum . This could make ganoderic acid MJ a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Ganoderate MJGenerator
22-Acetoxy-3a-hydroxy-7a-methoxylanosta-8,24E-dien-26-Oic acidHMDB
5-(Acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoateGenerator
Chemical FormulaC33H52O6
Average Mass544.7624 Da
Monoisotopic Mass544.37639 Da
IUPAC Name(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid
Traditional Name(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid
CAS Registry Number110024-15-2
SMILES
COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2
InChI Identifier
InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10-
InChI KeyHOOKULHKMWTXDO-GRSHGNNSSA-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
logP6.07ALOGPS
logP5.44ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity153.27 m³·mol⁻¹ChemAxon
Polarizability63.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035354
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014026
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751722
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References