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Record Information
Version2.0
Created at2021-01-06 02:16:52 UTC
Updated at2021-07-15 17:25:57 UTC
NP-MRD IDNP0017609
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicroansamycin E
Provided ByNPAtlasNPAtlas Logo
Description Microansamycin E is found in Micromonospora sp. Based on a literature review very few articles have been published on (8S,9R,11R,13R)-3,8,14-trihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.0⁵,¹⁶]Heptadeca-1(16),2,4,14-tetraen-12-one.
Structure
Data?1624506473
SynonymsNot Available
Chemical FormulaC17H21NO5
Average Mass319.3570 Da
Monoisotopic Mass319.14197 Da
IUPAC Name(8S,9R,11R,13S)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.0^{5,16}]heptadeca-1,3,5(16)-triene-12,14-dione
Traditional Name(8S,9R,11R,13S)-3,8-dihydroxy-11,13-dimethyl-17-oxa-15-azatricyclo[7.6.2.0^{5,16}]heptadeca-1,3,5(16)-triene-12,14-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@H]2OC3=C(CC[C@@H]2O)C=C(O)C=C3NC(=O)[C@@H](C)C1=O
InChI Identifier
InChI=1S/C17H21NO5/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/h6-9,13-14,19-20H,3-5H2,1-2H3,(H,18,22)/t8-,9+,13+,14-/m1/s1
InChI KeyKYQIWZZDXJQVAY-OBPYKSBLSA-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
logP1.15ALOGPS
logP2.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.86 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.85 m³·mol⁻¹ChemAxon
Polarizability33.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA023913
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591128
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References