Np mrd loader

Record Information
Version2.0
Created at2023-10-10 04:00:24 UTC
Updated at2024-09-03 04:17:31 UTC
NP-MRD IDNP0331952
Natural Product DOIhttps://doi.org/10.57994/1068
Secondary Accession NumbersNone
Natural Product Identification
Common Nameenfumafungin C
Description enfumafungin C was first documented in 2023 (PMID: 37853717).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC38H58O11
Average Mass690.8710 Da
Monoisotopic Mass690.39791 Da
IUPAC Name(1R,5S,6R,9R,10R,13R,14R,17S,18S,21S,23R,24R)-21-hydroxy-5,10,13,18-tetramethyl-7-oxo-9-(propan-2-yl)-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.3.3.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}]tetracos-2-en-23-yl acetate
Traditional Name(1R,5S,6R,9R,10R,13R,14R,17S,18S,21S,23R,24R)-21-hydroxy-9-isopropyl-5,10,13,18-tetramethyl-7-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.3.3.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}]tetracos-2-en-23-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC(=O)[C@]2([H])[C@]1(C)CC[C@]1(C)[C@@]3([H])CC[C@@]4([H])[C@@]5(C)CO[C@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CC[C@@]21C)C(C)C
InChI Identifier
InChI=1S/C38H58O11/c1-18(2)22-14-23(41)30-34(22,4)12-13-36(6)20-8-9-26-35(5)17-46-33(45)38(26,21(20)10-11-37(30,36)7)15-24(47-19(3)40)31(35)49-32-29(44)28(43)27(42)25(16-39)48-32/h10,18,20,22,24-33,39,42-45H,8-9,11-17H2,1-7H3/t20-,22+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-/m0/s1
InChI KeyHXURBMQYBLUXCC-GICARBEGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2024-05-09View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)cheng1067@163.comNot AvailableNot Available2023-10-10View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2024-05-09View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)cheng1067@163.comNaval Medical UniversityPeng Sun2023-10-10View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.07, C2D6OS, simulated)cheng1067@163.comNaval Medical UniversityZhi Cheng2024-05-09View Spectrum
1D NMR1H NMR Spectrum (1D, 500.07, C2D6OS, simulated)cheng1067@163.comNaval Medical UniversityZhi Cheng2024-05-09View Spectrum
Species
Species of Origin
Species NameSourceReference
carpetanum
      Not Available
carpetanum
      Not Available
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
logP2.3ChemAxon
pKa (Strongest Acidic)11.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity176.64 m³·mol⁻¹ChemAxon
Polarizability76.82 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available