NP-MRD: Showing NP-Card for N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex (NP0351075)

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Record Information

Version

2.0

Created at

2025-05-28 09:18:56 UTC

Updated at

2025-05-30 00:08:37 UTC

NP-MRD ID

NP0351075

Natural Product DOI

https://doi.org/10.57994/4064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102311432D          

 62 63  0  0  0  0            999 V2000
   -0.9307   -7.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1601   -6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0767   -5.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -4.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0804   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1087   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3434    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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  9 61  1  0  0  0  0
 60 62  1  0  0  0  0
 28 62  1  0  0  0  0
M  END


  Mrv2104 03102311432D          

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M  END
> <DATABASE_ID>
NP0351075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(CCCN1O[Ga]2ON(CCCC(NC(C)=O)C(=O)OCCC(C)=CC(=O)N(CCCC(NC(C)=O)C(=O)OCCC(C)=CC1=O)O2)C(=O)\C=C(\C)CCO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C39H59N6O16.Ga/c1-25(13-19-46)22-34(50)44(58)17-8-11-32(41-29(5)48)38(55)61-21-15-27(3)24-36(52)45(59)18-9-12-33(42-30(6)49)39(56)60-20-14-26(2)23-35(51)43(57)16-7-10-31(37(53)54)40-28(4)47;/h22-24,31-33,46H,7-21H2,1-6H3,(H,40,47)(H,41,48)(H,42,49)(H,53,54);/q-3;+3/b25-22-,26-23?,27-24?;

> <INCHI_KEY>
RVQWDKHRRUTIRZ-GLAQUVCONA-N

> <FORMULA>
C39H59GaN6O16

> <MOLECULAR_WEIGHT>
937.65

> <EXACT_MASS>
936.324329

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.85155282361684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{11,23-diacetamido-27-[(2Z)-5-hydroxy-3-methylpent-2-enoyl]-6,18-dimethyl-4,10,16,22-tetraoxo-2,9,21,28,29-pentaoxa-3,15,27-triaza-1-gallabicyclo[13.13.1]nonacosa-5,17-dien-3-yl}-2-acetamidopentanoic acid

> <JCHEM_LOGP>
-0.925500000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.644074482913469

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0676130187733497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3234374503588548

> <JCHEM_POLAR_SURFACE_AREA>
286.05

> <JCHEM_REFRACTIVITY>
214.35320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{11,23-diacetamido-27-[(2Z)-5-hydroxy-3-methylpent-2-enoyl]-6,18-dimethyl-4,10,16,22-tetraoxo-2,9,21,28,29-pentaoxa-3,15,27-triaza-1-gallabicyclo[13.13.1]nonacosa-5,17-dien-3-yl}-2-acetamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.737 -13.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.488 -12.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.916 -13.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.165 -12.217   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.570 -12.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.644 -10.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.605 -10.053   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.010 -10.684   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.450  -8.521   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.147  -8.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.588  -7.659   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.465  -6.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.137  -5.222   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.090  -4.013   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.614  -4.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.185  -5.664   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.567  -3.024   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.150  -4.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.852  -2.843   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.366  -3.065   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.015  -1.684   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.506  -1.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.041  -2.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.561  -2.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.995  -4.345   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.304  -5.758   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.273  -6.955   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.562  -6.192   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.214  -5.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.038  -3.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.964  -2.658   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.359  -1.217   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.617  -0.329   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.016  -0.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.156  -2.507   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.274  -0.085   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.203  -0.165   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.132   1.063   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.165   0.688   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.763   1.036   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.374   0.612   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.586  -0.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.820   0.457   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.289  -1.973   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.503  -3.623   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.038  -3.755   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       6.013  -5.200   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       7.347  -5.970   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.681  -5.200   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.014  -5.970   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.348  -5.200   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      12.682  -5.970   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      14.015  -5.200   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.015  -3.660   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.349  -5.970   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.348  -3.660   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.682  -2.890   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.014  -2.890   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.871  -6.436   0.000  0.00  0.00           O+0
HETATM   60 Ga   UNK     0       3.235  -6.919   0.000  0.00  0.00          Ga+0
HETATM   61  O   UNK     0       2.015  -8.056   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.514  -5.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   61                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   62                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   59                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   47   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60    9                                                       
CONECT   62   60   28                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₉GaN₆O₁₆

Average Mass

937.6500 Da

Monoisotopic Mass

936.32433 Da

IUPAC Name

5-{11,23-diacetamido-27-[(2Z)-5-hydroxy-3-methylpent-2-enoyl]-6,18-dimethyl-4,10,16,22-tetraoxo-2,9,21,28,29-pentaoxa-3,15,27-triaza-1-gallabicyclo[13.13.1]nonacosa-5,17-dien-3-yl}-2-acetamidopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCCN1O[Ga]2ON(CCCC(NC(C)=O)C(=O)OCCC(C)=CC(=O)N(CCCC(NC(C)=O)C(=O)OCCC(C)=CC1=O)O2)C(=O)\C=C(\C)CCO)C(O)=O

InChI Identifier

InChI=1/C39H59N6O16.Ga/c1-25(13-19-46)22-34(50)44(58)17-8-11-32(41-29(5)48)38(55)61-21-15-27(3)24-36(52)45(59)18-9-12-33(42-30(6)49)39(56)60-20-14-26(2)23-35(51)43(57)16-7-10-31(37(53)54)40-28(4)47;/h22-24,31-33,46H,7-21H2,1-6H3,(H,40,47)(H,41,48)(H,42,49)(H,53,54);/q-3;+3/b25-22-,26-23?,27-24?;

InChI Key

RVQWDKHRRUTIRZ-GLAQUVCONA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseugogymnoascus verrucosus		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.93	ChemAxon
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	286.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	214.35 m³·mol⁻¹	ChemAxon
Polarizability	89.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex (NP0351075)

MOL for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

3D MOL for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

3D SDF for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

3D-SDF for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

PDB for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

3D PDB for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

SMILES for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

INCHI for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

Structure for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)

3D Structure for NP0351075 (N,N’,N’’-triacetyl-Z-L-fusarinine B Ga+3 complex)