Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:54:09 UTC
Updated at2022-03-17 20:54:09 UTC
NP-MRD IDNP0048293
Secondary Accession NumbersNone
Natural Product Identification
Common NameLucidenic acid J
DescriptionCorosin, also known as capsularone or vismiaefolic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Corosin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Corosin has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and tea. Lucidenic acid J is found in Ganoderma lucidum . This could make corosin a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
CapsularoneHMDB
Trachelosperogenin aHMDB
Vismiaefolic acidHMDB
3b,12b,28-Trihydroxy-7,11,15-trioxo-25,26,27-trisnorlanost-8-en-24-Oic acidHMDB
3b,12b-Dihydroxy-4a-hydroxymethyl-4b,14a-dimethyl-7,11,15-trioxo-5a-chol-8-en-24-Oic acid, 9ciHMDB
4-[5,16-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoateGenerator
Lucidenate JGenerator
Chemical FormulaC27H38O8
Average Mass490.5858 Da
Monoisotopic Mass490.25667 Da
IUPAC Name4-[5,16-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
Traditional Name4-[5,16-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(CO)C1CC3=O
InChI Identifier
InChI=1S/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33)
InChI KeyHAVMVUFJSIMVDG-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
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 Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
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
logP1.9ALOGPS
logP1.62ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.8 m³·mol⁻¹ChemAxon
Polarizability52.59 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035699
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014418
KNApSAcK IDNot Available
Chemspider ID252579
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound286498
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References