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Record Information
Version1.0
Created at2022-09-12 02:13:00 UTC
Updated at2022-09-12 02:13:00 UTC
NP-MRD IDNP0323049
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid
Description3-Hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid is found in Gymnopilus spectabilis. Based on a literature review very few articles have been published on 3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid.
Structure
Thumb
Synonyms
ValueSource
3-Hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoateGenerator
Chemical FormulaC61H114O14
Average Mass1071.5690 Da
Monoisotopic Mass1070.82086 Da
IUPAC Name3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid
Traditional Name3-hydroxy-3-methyl-5-[(2,3,15,19,23,27,31,35,39-nonahydroxy-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,42-trien-1-yl)oxy]-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)(O)C(O)COC(=O)CC(C)(O)CC(O)=O
InChI Identifier
InChI=1S/C61H114O14/c1-47(2)24-15-29-53(5,66)31-18-33-55(7,68)35-20-37-57(9,70)39-22-41-59(11,72)42-23-40-58(10,71)38-21-36-56(8,69)34-19-32-54(6,67)30-16-27-48(3)25-14-26-49(4)28-17-43-61(13,74)50(62)46-75-52(65)45-60(12,73)44-51(63)64/h24-25,28,50,62,66-74H,14-23,26-27,29-46H2,1-13H3,(H,63,64)
InChI KeyKQIRIQJSMCHCHB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Gymnopilus spectabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyterpenoids
Direct ParentPolyterpenoids
Alternative Parents
Substituents
  • Polyterpenoid
  • Fatty alcohol
  • Branched fatty acid
  • Fatty acid ester
  • Methyl-branched fatty acid
  • Short-chain hydroxy acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP8.54ChemAxon
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-0.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area265.9 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity304.53 m³·mol⁻¹ChemAxon
Polarizability128.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162926596
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]