NP-MRD: Showing NP-Card for N,N’,N’’-triacetyl-Z-L-fusarinine B (NP0351074)

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Record Information

Version

2.0

Created at

2025-05-28 09:04:59 UTC

Updated at

2025-05-30 00:08:37 UTC

NP-MRD ID

NP0351074

Natural Product DOI

https://doi.org/10.57994/4063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N,N’,N’’-triacetyl-Z-L-fusarinine B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102311272D          

 60 60  0  0  0  0            999 V2000
    6.6180    6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    5.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    4.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    4.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086    3.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6768   -0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495   -0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732   -0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185   -2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -3.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -4.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -4.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -6.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -5.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -3.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    4.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    4.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    5.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END


  Mrv2104 03102311272D          

 60 60  0  0  0  0            999 V2000
    6.6180    6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9906    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0884    4.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0486   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 54 55  1  0  0  0  0
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 58 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1CCCN(O)C(=O)C=C(C)CCOC(=O)C(CCCN(O)C(=O)C=C(C)CCOC(=O)C(CCCN(O)C(=O)C=C(C)CCOC1=O)NC(C)=O)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C39H60N6O15/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)

> <INCHI_KEY>
VGXYDZCCQDSGLZ-UHFFFAOYNA-N

> <FORMULA>
C39H60N6O15

> <MOLECULAR_WEIGHT>
852.936

> <EXACT_MASS>
852.411665256

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
89.98801080367616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl)acetamide

> <JCHEM_LOGP>
-1.3860562289999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.803158978558084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.326134542666718

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4995880439940064

> <JCHEM_POLAR_SURFACE_AREA>
287.82

> <JCHEM_REFRACTIVITY>
214.50420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl)acetamide

> <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      12.354  11.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.816  11.757   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.120  13.130   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.974  10.467   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669   9.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.511  10.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.049  10.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.745   8.924   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.903   7.635   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      11.365   7.719   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.598   6.261   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.136   6.176   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.756   4.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.452   3.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.990   3.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.610   2.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.305   0.934   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.463  -0.355   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.159  -1.729   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.697  -1.814   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.317  -3.019   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.855  -3.103   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.550  -4.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.088  -4.562   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.708  -5.767   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.013  -4.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.170  -5.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.866  -7.056   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.024  -8.345   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      10.486  -8.261   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.720  -9.719   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.257  -9.804   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.878 -11.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.340 -10.924   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.498 -12.213   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.644  -9.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.107  -9.466   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.411  -8.092   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.253  -6.802   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.791  -6.887   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.557  -5.428   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.020  -5.344   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.178  -6.633   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.873  -8.007   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.640  -6.549   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.400  -4.139   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.704  -2.765   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.546  -1.476   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       7.850  -0.102   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       6.313  -0.017   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.692   1.188   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.230   1.103   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.997   2.562   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.839   3.851   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.377   3.767   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.143   5.225   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.985   6.514   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.290   7.888   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.132   9.178   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.436  10.552   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58    5   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀N₆O₁₅

Average Mass

852.9360 Da

Monoisotopic Mass

852.41167 Da

IUPAC Name

N-(15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl)acetamide

Traditional Name

N-(15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1CCCN(O)C(=O)C=C(C)CCOC(=O)C(CCCN(O)C(=O)C=C(C)CCOC(=O)C(CCCN(O)C(=O)C=C(C)CCOC1=O)NC(C)=O)NC(C)=O

InChI Identifier

InChI=1/C39H60N6O15/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)

InChI Key

VGXYDZCCQDSGLZ-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	mariana.montanares@gmail.com	Not Available	Mariana Montanares	2025-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 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	-1.4	ChemAxon
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	287.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.5 m³·mol⁻¹	ChemAxon
Polarizability	89.99 Å³	ChemAxon
Number of Rings	1	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 (NP0351074)

MOL for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

3D MOL for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

3D SDF for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

3D-SDF for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

PDB for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

3D PDB for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

SMILES for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

INCHI for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

Structure for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)

3D Structure for NP0351074 (N,N’,N’’-triacetyl-Z-L-fusarinine B)