Np mrd loader

Record Information
Version2.0
Created at2025-05-28 09:49:56 UTC
Updated at2025-05-30 00:08:42 UTC
NP-MRD IDNP0351078
Natural Product DOIhttps://doi.org/10.57994/4067
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-acetyl-Z-L-fusarinine A
Description Based on a literature review very few articles have been published on N-acetyl-Z-L-fusarinine A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H40N4O10
Average Mass544.6020 Da
Monoisotopic Mass544.27444 Da
IUPAC Name2-amino-5-[(2Z)-5-({5-[(2Z)-N,5-dihydroxy-3-methylpent-2-enamido]-2-acetamidopentanoyl}oxy)-N-hydroxy-3-methylpent-2-enamido]pentanoic acid
Traditional Name2-amino-5-[(2Z)-5-({5-[(2Z)-N,5-dihydroxy-3-methylpent-2-enamido]-2-acetamidopentanoyl}oxy)-N-hydroxy-3-methylpent-2-enamido]pentanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CCCN(O)C(=O)\C=C(\C)CCO)C(=O)OCC\C(C)=C/C(=O)N(O)CCCC(N)C(O)=O
InChI Identifier
InChI=1/C24H40N4O10/c1-16(8-12-29)14-21(31)28(37)11-5-7-20(26-18(3)30)24(35)38-13-9-17(2)15-22(32)27(36)10-4-6-19(25)23(33)34/h14-15,19-20,29,36-37H,4-13,25H2,1-3H3,(H,26,30)(H,33,34)/b16-14-,17-15-
InChI KeyRIGKXJRLESSEDY-RYOQUFEFNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)mariana.montanares@gmail.comNot AvailableMariana Montanares2025-05-28View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseugogymnoascus verrucosus
      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
logP-3.7ChemAxon
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area220.03 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity137.05 m³·mol⁻¹ChemAxon
Polarizability56.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
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