NP-MRD: Showing NP-Card for Antibiotic A 41030A (NP0061947)

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Record Information

Version

1.0

Created at

2022-04-28 06:38:20 UTC

Updated at

2022-04-28 06:38:20 UTC

NP-MRD ID

NP0061947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic A 41030A

Description

Desulfo-A47934 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Antibiotic A 41030A is found in Streptomyces virginiae NRRL 12525. It was first documented in 2006 (PMID: 16492565). Based on a literature review a small amount of articles have been published on desulfo-A47934 (PMID: 22753479) (PMID: 17329243).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208382D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282208382D          

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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 51 69  1  1  0  0  0
 66 70  1  6  0  0  0
 65 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 63 73  1  0  0  0  0
 73 74  1  0  0  0  0
 58 75  1  0  0  0  0
 55 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 37  1  1  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 13 82  1  0  0  0  0
  9 83  1  0  0  0  0
  8 84  1  0  0  0  0
  5 85  1  0  0  0  0
  3 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H]1C2=CC=C(O)C(OC3=CC(=CC(O)=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=C(O)C6=CC(=C5)[C@@H](NC3=O)C(=O)N[C@@H]3C5=CC(=C(O)C(Cl)=C5)C5=C(O)C=C(O)C=C5[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)C3=CC=C(O6)C(Cl)=C3)C(O)=O)C(Cl)=C4)NC1=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1

> <INCHI_KEY>
KJTFTWQSEBLIPM-QLRHZSCISA-N

> <FORMULA>
C58H44Cl3N7O18

> <MOLECULAR_WEIGHT>
1233.37

> <EXACT_MASS>
1231.1808407

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
114.91821592657769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.4152339687471396

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.310320577056418

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1283732261379114

> <JCHEM_PKA_STRONGEST_BASIC>
6.8203966475518865

> <JCHEM_POLAR_SURFACE_AREA>
407.22

> <JCHEM_REFRACTIVITY>
299.9735999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      27.009  -7.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.515  -7.759   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.547  -6.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.072  -5.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.566  -4.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.534  -5.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.177  -5.143   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.981  -3.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.562  -2.973   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.330  -3.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.439  -5.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.898  -6.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.226  -6.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.366  -8.133   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.903  -8.613   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      22.185  -9.482   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      23.029 -10.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.583 -11.084   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.849 -12.600   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      25.948 -10.321   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.254  -8.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.699  -9.326   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.960 -10.843   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.882  -8.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.413 -12.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.533 -13.357   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.975 -13.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.136 -14.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.590 -14.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.858 -12.944   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.655 -11.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.183 -11.650   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      17.914 -10.258   0.000  0.00  0.00          Cl+0
HETATM   34  O   UNK     0      16.455 -12.272   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.430 -11.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.292  -9.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.662  -8.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.098  -8.314   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.196  -9.594   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.871 -10.987   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.008 -12.263   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.755  -8.981   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.656  -7.827   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.747  -6.719   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.395  -5.225   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.902  -4.755   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.781  -5.861   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.144  -7.374   0.000  0.00  0.00           C+0
HETATM   49 Cl   UNK     0       8.025  -8.432   0.000  0.00  0.00          Cl+0
HETATM   50  C   UNK     0      10.207  -3.174   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.258  -1.957   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.778  -2.392   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.597  -3.921   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      14.332  -2.324   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      15.880  -2.621   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.323  -1.899   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.682  -2.685   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.060  -1.972   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.120  -0.426   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.819   0.425   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.448  -0.339   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.605   1.988   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.355   2.955   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.938   2.279   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.609   3.100   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.347   2.153   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.298   0.983   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.041   1.873   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      11.547  -0.387   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      12.307   3.288   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      14.727   4.662   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.114   5.372   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.409   4.515   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      18.778   5.220   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      21.360  -2.798   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      15.902  -4.197   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      14.364  -4.271   0.000  0.00  0.00           O+0
HETATM   78  N   UNK     0      16.029  -5.743   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      16.715  -7.165   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.301  -7.095   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      18.728  -8.574   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      19.662  -6.318   0.000  0.00  0.00           N+0
HETATM   83 Cl   UNK     0      23.375  -1.444   0.000  0.00  0.00          Cl+0
HETATM   84  O   UNK     0      26.213  -2.667   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      27.091  -3.364   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      31.053  -6.936   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   86                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   85                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   84                                                  
CONECT    9    8   10   83                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   82                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    1   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   79                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   69                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   76                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   75                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62   64   73                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   51                                                       
CONECT   70   66                                                            
CONECT   71   65   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   63   74                                                  
CONECT   74   73                                                            
CONECT   75   58                                                            
CONECT   76   55   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   37   80                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   13                                                       
CONECT   83    9                                                            
CONECT   84    8                                                            
CONECT   85    5                                                            
CONECT   86    3                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END

View in JSmol

Synonyms

Value	Source
DesulphO-a47934	Generator

Chemical Formula

C₅₈H₄₄Cl₃N₇O₁₈

Average Mass

1233.3700 Da

Monoisotopic Mass

1231.18084 Da

IUPAC Name

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-43,63,65-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

N[C@@H]1C2=CC=C(O)C(OC3=CC(=CC(O)=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=C(O)C6=CC(=C5)[C@@H](NC3=O)C(=O)N[C@@H]3C5=CC(=C(O)C(Cl)=C5)C5=C(O)C=C(O)C=C5[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)C3=CC=C(O6)C(Cl)=C3)C(O)=O)C(Cl)=C4)NC1=O)=C2

InChI Identifier

InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1

InChI Key

KJTFTWQSEBLIPM-QLRHZSCISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces virginiae NRRL 12525	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Alpha-amino acid amide
Diaryl ether
Alpha-amino acid or derivatives
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Lactam
Amino acid or derivatives
Oxacycle
Carboxylic acid
Azacycle
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Primary amine
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.11	ALOGPS
logP	1.42	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	407.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	299.97 m³·mol⁻¹	ChemAxon
Polarizability	114.92 Å³	ChemAxon
Number of Rings	11	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

61713252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57339436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi R, Munger C, Kalan L, Sulea T, Wright GD, Cygler M: Sulfonation of glycopeptide antibiotics by sulfotransferase StaL depends on conformational flexibility of aglycone scaffold. Proc Natl Acad Sci U S A. 2012 Jul 17;109(29):11824-9. doi: 10.1073/pnas.1205377109. Epub 2012 Jul 2. [PubMed:22753479 ]
Shi R, Lamb SS, Bhat S, Sulea T, Wright GD, Matte A, Cygler M: Crystal structure of StaL, a glycopeptide antibiotic sulfotransferase from Streptomyces toyocaensis. J Biol Chem. 2007 Apr 27;282(17):13073-86. doi: 10.1074/jbc.M611912200. Epub 2007 Feb 28. [PubMed:17329243 ]
Lamb SS, Patel T, Koteva KP, Wright GD: Biosynthesis of sulfated glycopeptide antibiotics by using the sulfotransferase StaL. Chem Biol. 2006 Feb;13(2):171-81. doi: 10.1016/j.chembiol.2005.12.003. [PubMed:16492565 ]

Showing NP-Card for Antibiotic A 41030A (NP0061947)

MOL for NP0061947 (Antibiotic A 41030A)

3D MOL for NP0061947 (Antibiotic A 41030A)

3D SDF for NP0061947 (Antibiotic A 41030A)

3D-SDF for NP0061947 (Antibiotic A 41030A)

PDB for NP0061947 (Antibiotic A 41030A)

3D PDB for NP0061947 (Antibiotic A 41030A)

SMILES for NP0061947 (Antibiotic A 41030A)

INCHI for NP0061947 (Antibiotic A 41030A)

Structure for NP0061947 (Antibiotic A 41030A)

3D Structure for NP0061947 (Antibiotic A 41030A)