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Record Information
Version2.0
Created at2021-01-06 02:16:50 UTC
Updated at2021-07-15 17:25:57 UTC
NP-MRD IDNP0017608
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicroansamycin D
Provided ByNPAtlasNPAtlas Logo
Description Microansamycin D is found in Micromonospora sp.
Structure
Data?1624506472
SynonymsNot Available
Chemical FormulaC17H21NO4
Average Mass303.3580 Da
Monoisotopic Mass303.14706 Da
IUPAC Name(4R,6Z,8Z,12R,14S)-14-hydroxy-4,6-dimethyl-2-azabicyclo[10.3.1]hexadeca-1(15),6,8-triene-3,5,16-trione
Traditional Name(4R,6Z,8Z,12R,14S)-14-hydroxy-4,6-dimethyl-2-azabicyclo[10.3.1]hexadeca-1(15),6,8-triene-3,5,16-trione
CAS Registry NumberNot Available
SMILES
CC1C(=O)NC2=C[C@@H](O)C[C@@H](CC\C=C/C=C(C)\C1=O)C2=O
InChI Identifier
InChI=1S/C17H21NO4/c1-10-6-4-3-5-7-12-8-13(19)9-14(16(12)21)18-17(22)11(2)15(10)20/h3-4,6,9,11-13,19H,5,7-8H2,1-2H3,(H,18,22)/b4-3-,10-6-/t11?,12-,13+/m1/s1
InChI KeyOZVOBKXDCXNUSY-GZHLBTTHSA-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
logP2.03ALOGPS
logP1.83ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.99ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.16 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References