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Record Information
Version2.0
Created at2021-01-06 02:16:55 UTC
Updated at2021-07-15 17:25:57 UTC
NP-MRD IDNP0017610
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicroansamycin F
Provided ByNPAtlasNPAtlas Logo
Description Microansamycin F is found in Micromonospora sp.
Structure
Data?1624506473
SynonymsNot Available
Chemical FormulaC17H19NO5
Average Mass317.3410 Da
Monoisotopic Mass317.12632 Da
IUPAC Name(8S,9R,10Z,13R)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.0^{5,16}]heptadeca-1,3,5(16),10-tetraene-12,14-dione
Traditional Name(8S,9R,10Z,13R)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.0^{5,16}]heptadeca-1,3,5(16),10-tetraene-12,14-dione
CAS Registry NumberNot Available
SMILES
CC1C(=O)NC2=CC(O)=CC3=C2O[C@H](\C=C(C)/C1=O)[C@@H](O)CC3
InChI Identifier
InChI=1S/C17H19NO5/c1-8-5-14-13(20)4-3-10-6-11(19)7-12(16(10)23-14)18-17(22)9(2)15(8)21/h5-7,9,13-14,19-20H,3-4H2,1-2H3,(H,18,22)/b8-5-/t9?,13-,14+/m0/s1
InChI KeyWSDCKSMAFSJOAH-XQKRLXRRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.41ALOGPS
logP2.2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.86 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.57 m³·mol⁻¹ChemAxon
Polarizability32.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References