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Record Information
Version2.0
Created at2022-09-07 07:40:41 UTC
Updated at2024-09-12 20:31:02 UTC
NP-MRD IDNP0246267
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e,3s,4r,6r,8s,11s,13r,15r)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0³,¹¹.0⁴,⁸]nonadeca-1,9-diene-7,17,18-trione
Description(1E,3s,4r,6r,8s,11s,13r,15r)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0³,¹¹.0⁴,⁸]Nonadeca-1,9-diene-7,17,18-trione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (1e,3s,4r,6r,8s,11s,13r,15r)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0³,¹¹.0⁴,⁸]nonadeca-1,9-diene-7,17,18-trione is found in Micromonospora chalcea. Based on a literature review very few articles have been published on (1e,3s,4r,6r,8s,11s,13r,15r)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0³,¹¹.0⁴,⁸]Nonadeca-1,9-diene-7,17,18-trione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H22O5
Average Mass330.3800 Da
Monoisotopic Mass330.14672 Da
IUPAC Name(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0^{3,11}.0^{4,8}]nonadeca-1,9-diene-7,17,18-trione
Traditional Name(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.0^{3,11}.0^{4,8}]nonadeca-1,9-diene-7,17,18-trione
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])OC(=O)\C(=C([H])\[C@]3([H])[C@@]4([H])C([H])([H])[C@]([H])(C(=O)[C@@]4([H])C([H])=C([H])[C@]3([H])C1([H])[H])C([H])([H])[H])C(=O)C2([H])[H]
InChI Identifier
InChI=1/C19H22O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,20H,4-7H2,1H3/b16-8+/t9-,10-,11-,12-,13+,14+,15+/s2
InChI KeyBYUKEFZLYIFNCB-JQQURGLYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora chalceaLOTUS Database
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP1.87ChemAxon
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity88.22 m³·mol⁻¹ChemAxon
Polarizability33.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00015386
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]