Showing metabocard for Fusaricidin B (MMDBc0001379)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:36:37 UTC
Update Date2022-08-31 06:18:04 UTC
Metabolite IDMMDBc0001379
Metabolite Identification
Common NameFusaricidin B
DescriptionFusaricidin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Fusaricidin B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5817bcf0>


  Mrv1652305142121362D          

 72 72  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb5817bcf0>

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3D SDF for #<Metabolite:0x00007fdb5817bcf0>

  Mrv1652305142121362D          

 72 72  0  0  1  0            999 V2000
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 54 28  1  0  0  0  0
 55 30  1  0  0  0  0
 31 56  1  4  0  0  0
 36 57  1  4  0  0  0
 37 58  1  4  0  0  0
 38 59  1  4  0  0  0
 39 60  1  4  0  0  0
 40 61  1  4  0  0  0
 62 41  2  0  0  0  0
 63 27  1  0  0  0  0
 63 41  1  0  0  0  0
 25 64  1  6  0  0  0
 26 65  1  1  0  0  0
 66 27  1  0  0  0  0
 67 28  1  0  0  0  0
 29 68  1  6  0  0  0
 32 69  1  6  0  0  0
 33 70  1  1  0  0  0
 34 71  1  6  0  0  0
 35 72  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001379

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CCCCCCCCCCCCNC(N)=N)CC(O)=N[C@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@]([H])(C)C(=O)OC1([H])C)[C@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26+,27?,28?,29-,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
WDNFMLNXGKOBJN-QWDDQTKWSA-N

> <FORMULA>
C42H76N10O11

> <MOLECULAR_WEIGHT>
897.129

> <EXACT_MASS>
896.569503307

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.9622624979506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1S)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.271802409459784

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.213055227865357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.722353367066255

> <JCHEM_PKA_STRONGEST_BASIC>
12.26524150366537

> <JCHEM_POLAR_SURFACE_AREA>
368.2800000000001

> <JCHEM_REFRACTIVITY>
255.18670000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1S)-1-hydroxyethyl]-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb5817bcf0>
Download
PDB for #<Metabolite:0x00007fdb5817bcf0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.663 -15.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.139 -20.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.355 -18.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.389 -16.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.568 -16.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.739 -16.229   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.584 -18.345   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.092 -18.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      24.055 -17.027   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -9.336 -22.330   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -8.002 -20.020   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -6.668 -22.330   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      18.108 -16.880   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      20.005 -20.790   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      14.670 -22.330   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      20.005 -25.410   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      17.338 -23.870   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      22.673 -23.870   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.772 -14.689   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.432 -20.314   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.366 -19.288   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.965 -20.153   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.959 -19.618   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      15.047 -17.121   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      16.004 -20.020   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.669 -23.100   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      21.330 -20.034   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      16.004 -24.640   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      20.005 -26.950   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      20.005 -23.870   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.544 -21.560   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   21                                                       
CONECT   18   16   28                                                       
CONECT   19   20   29                                                       
CONECT   20   19   30                                                       
CONECT   21   17   46                                                       
CONECT   22   28   31                                                       
CONECT   23    1    2   32                                                  
CONECT   24    3    4   33                                                  
CONECT   25    5   41   47   64                                             
CONECT   26    6   34   53   65                                             
CONECT   27    7   35   63   66                                             
CONECT   28   18   22   54   67                                             
CONECT   29   19   36   48   68                                             
CONECT   30   20   43   55                                                  
CONECT   31   22   49   56                                                  
CONECT   32   23   37   51   69                                             
CONECT   33   24   38   50   70                                             
CONECT   34   26   39   52   71                                             
CONECT   35   27   40   49   72                                             
CONECT   36   29   47   57                                                  
CONECT   37   32   50   58                                                  
CONECT   38   33   52   59                                                  
CONECT   39   34   48   60                                                  
CONECT   40   35   51   61                                                  
CONECT   41   25   62   63                                                  
CONECT   42   44   45   46                                                  
CONECT   43   30                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   21   42                                                       
CONECT   47   25   36                                                       
CONECT   48   29   39                                                       
CONECT   49   31   35                                                       
CONECT   50   33   37                                                       
CONECT   51   32   40                                                       
CONECT   52   34   38                                                       
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   27   41                                                       
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

Download
3D PDB for #<Metabolite:0x00007fdb5817bcf0>
Download
SMILES for #<Metabolite:0x00007fdb5817bcf0>
[H]C(O)(CCCCCCCCCCCCNC(N)=N)CC(O)=N[C@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@]([H])(C)C(=O)OC1([H])C)[C@]([H])(C)O
Download
INCHI for #<Metabolite:0x00007fdb5817bcf0>
InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26+,27?,28?,29-,32-,33+,34-,35+/m1/s1
Download
SynonymsNot Available
Molecular FormulaC42H76N10O11
Average Mass897.129
Monoisotopic Mass896.569503307
IUPAC Name15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1S)-1-hydroxyethyl]-3,19-dimethyl-2-oxo-12,15-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid
Traditional Name15-carbamimidamido-3-hydroxy-N-[(3R,6R,9R,12S,15R,18S)-5,8,11,14,17-pentahydroxy-6-[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1S)-1-hydroxyethyl]-12,15-diisopropyl-3,19-dimethyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentadecanimidic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(CCCCCCCCCCCCNC(N)=N)CC(O)=N[C@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@]([H])(C)C(=O)OC1([H])C)[C@]([H])(C)O
InChI Identifier
InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26+,27?,28?,29-,32-,33+,34-,35+/m1/s1
InChI KeyWDNFMLNXGKOBJN-QWDDQTKWSA-N