NP-MRD: Showing NP-Card for Cormycin A (NP0085392)

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Record Information

Version

1.0

Created at

2022-04-29 05:56:11 UTC

Updated at

2022-04-29 05:56:11 UTC

NP-MRD ID

NP0085392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cormycin A

Description

Cormycin A is found in Pseudomonas corrugata strain IPVCT 10.3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207562D          

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M  END

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M  END


  Mrv1652304292207562D          

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M  END
> <DATABASE_ID>
NP0085392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CCO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](COC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)\C(NC1=O)=C\C)[C@H](O)C(O)=O)[C@H](O)CCl)NC(=O)CC(O)C(O)CCCCCCCCCCCC)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88ClN13O20/c1-4-6-7-8-9-10-11-12-13-14-17-36(71)37(72)23-40(75)60-35-26-88-54(87)42(38(73)24-55)67-52(84)43(44(76)53(85)86)68-45(77)30(5-2)61-51(83)41(28(3)70)66-49(81)33(21-29-25-58-27-59-29)64-47(79)32(18-20-69)63-48(80)34(22-39(57)74)65-46(78)31(16-15-19-56)62-50(35)82/h5,25,27-28,31-38,41-44,69-73,76H,4,6-24,26,56H2,1-3H3,(H2,57,74)(H,58,59)(H,60,75)(H,61,83)(H,62,82)(H,63,80)(H,64,79)(H,65,78)(H,66,81)(H,67,84)(H,68,77)(H,85,86)/b30-5-/t28-,31+,32+,33-,34-,35-,36?,37?,38+,41-,42-,43-,44-/m0/s1

> <INCHI_KEY>
KEVCKIWILVJQPO-IWENFJIOSA-N

> <FORMULA>
C54H88ClN13O20

> <MOLECULAR_WEIGHT>
1274.82

> <EXACT_MASS>
1273.59571

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
130.20453644510658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-24-(3-aminopropyl)-21-(carbamoylmethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-(3,4-dihydroxyhexadecanamido)-9-ethylidene-18-(2-hydroxyethyl)-12-[(1S)-1-hydroxyethyl]-15-[(1H-imidazol-5-yl)methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-9.284944051939215

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.131388380706694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2770499618383413

> <JCHEM_PKA_STRONGEST_BASIC>
9.590534962351294

> <JCHEM_POLAR_SURFACE_AREA>
544.67

> <JCHEM_REFRACTIVITY>
308.2141000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-24-(3-aminopropyl)-21-(carbamoylmethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-(3,4-dihydroxyhexadecanamido)-9-ethylidene-18-(2-hydroxyethyl)-12-[(1S)-1-hydroxyethyl]-15-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -0.000 -12.320   0.000  0.00  0.00          Cl+0
HETATM    8  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM    9  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -5.335  -0.000   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0      -8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.410   1.684   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -14.440   2.828   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -13.670   4.162   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -12.164   3.842   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -7.295  -3.717   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -3.294 -10.647   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   77                                                  
CONECT    3    2    4    8    9                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    3                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   90                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   89                                                  
CONECT   19   18   20   87                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   86                                                  
CONECT   22   21   23   26   27                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   85                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   29   37                                                       
CONECT   37   36   38   84                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   80                                                  
CONECT   41   40   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   79                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   78                                                  
CONECT   55   54   56   76                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   75                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   57                                                            
CONECT   76   55   77                                                       
CONECT   77   76    2                                                       
CONECT   78   54                                                            
CONECT   79   47                                                            
CONECT   80   40                                                            
CONECT   81   38   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   37                                                            
CONECT   85   28                                                            
CONECT   86   21                                                            
CONECT   87   19   88                                                       
CONECT   88   87                                                            
CONECT   89   18                                                            
CONECT   90   10                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₈ClN₁₃O₂₀

Average Mass

1274.8200 Da

Monoisotopic Mass

1273.59571 Da

IUPAC Name

(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-24-(3-aminopropyl)-21-(carbamoylmethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-(3,4-dihydroxyhexadecanamido)-9-ethylidene-18-(2-hydroxyethyl)-12-[(1S)-1-hydroxyethyl]-15-[(1H-imidazol-5-yl)methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid

Traditional Name

(S)-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-24-(3-aminopropyl)-21-(carbamoylmethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-(3,4-dihydroxyhexadecanamido)-9-ethylidene-18-(2-hydroxyethyl)-12-[(1S)-1-hydroxyethyl]-15-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CCO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](COC(=O)[C@@]([H])(NC(=O)[C@@H](NC(=O)\C(NC1=O)=C\C)[C@H](O)C(O)=O)[C@H](O)CCl)NC(=O)CC(O)C(O)CCCCCCCCCCCC)[C@H](C)O

InChI Identifier

InChI=1S/C54H88ClN13O20/c1-4-6-7-8-9-10-11-12-13-14-17-36(71)37(72)23-40(75)60-35-26-88-54(87)42(38(73)24-55)67-52(84)43(44(76)53(85)86)68-45(77)30(5-2)61-51(83)41(28(3)70)66-49(81)33(21-29-25-58-27-59-29)64-47(79)32(18-20-69)63-48(80)34(22-39(57)74)65-46(78)31(16-15-19-56)62-50(35)82/h5,25,27-28,31-38,41-44,69-73,76H,4,6-24,26,56H2,1-3H3,(H2,57,74)(H,58,59)(H,60,75)(H,61,83)(H,62,82)(H,63,80)(H,64,79)(H,65,78)(H,66,81)(H,67,84)(H,68,77)(H,85,86)/b30-5-/t28-,31+,32+,33-,34-,35-,36?,37?,38+,41-,42-,43-,44-/m0/s1

InChI Key

KEVCKIWILVJQPO-IWENFJIOSA-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
Pseudomonas corrugata strain IPVCT 10.3	Bacteria	KNApSAcK

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	-2.3	ALOGPS
logP	-9.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	544.67 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	308.21 m³·mol⁻¹	ChemAxon
Polarizability	130.2 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

Not Available

References

General References

Not Available

Showing NP-Card for Cormycin A (NP0085392)

MOL for NP0085392 (Cormycin A)

3D MOL for NP0085392 (Cormycin A)

3D SDF for NP0085392 (Cormycin A)

3D-SDF for NP0085392 (Cormycin A)

PDB for NP0085392 (Cormycin A)

3D PDB for NP0085392 (Cormycin A)

SMILES for NP0085392 (Cormycin A)

INCHI for NP0085392 (Cormycin A)

Structure for NP0085392 (Cormycin A)

3D Structure for NP0085392 (Cormycin A)