NP-MRD: Showing NP-Card for Phoslactomycin I (NP0011987)

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Record Information

Version

2.0

Created at

2021-01-05 21:30:18 UTC

Updated at

2021-07-15 17:10:31 UTC

NP-MRD ID

NP0011987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phoslactomycin I

Provided By

NPAtlas

Description

{[10-Cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)deca-1,7,9-trien-4-yl]oxy}phosphonic acid belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Phoslactomycin I is found in Streptomyces. Based on a literature review very few articles have been published on {[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)deca-1,7,9-trien-4-yl]oxy}phosphonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 67 68  0  0  0  0            999 V2000
   -6.1269   -0.1251   -3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -0.2715   -1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117003D          

 67 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(\[H])/C(/[H])=C(\[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]([H])(O[P](=O)(O[H])O[H])[C@@](O[H])(C(\[H])=C(/[H])[C@@]1([H])OC(=O)C([H])=C([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H35O8P/c1-17-12-13-22(25)30-20(17)14-15-23(2,26)21(31-32(27,28)29)16-19(24)11-7-6-10-18-8-4-3-5-9-18/h6-7,10-15,17-21,24,26H,3-5,8-9,16H2,1-2H3,(H2,27,28,29)/b10-6+,11-7-,15-14+/t17-,19+,20+,21+,23-/m0/s1

> <INCHI_KEY>
VVULKSCKRBKZQX-UHFFFAOYSA-N

> <FORMULA>
C23H35O8P

> <MOLECULAR_WEIGHT>
470.499

> <EXACT_MASS>
470.206955085

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14771840340997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1E,3S,4R,6S,7Z,9E)-10-cyclohexyl-3,6-dihydroxy-3-methyl-1-[(2R,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]deca-1,7,9-trien-4-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.349866258333332

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.563160727376339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5337101544743206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888493885304393

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
125.032

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1E,3S,4R,6S,7Z,9E)-10-cyclohexyl-3,6-dihydroxy-3-methyl-1-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]deca-1,7,9-trien-4-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
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 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.127  -0.125  -3.007  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.550  -0.272  -1.557  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.818  -1.004  -1.422  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.072  -1.693  -0.332  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.110  -1.751   0.767  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.342  -2.406   1.814  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.915  -1.032   0.577  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.471  -0.967  -0.766  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.228  -0.136  -0.828  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.293  -0.296   0.089  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.054   0.568  -0.016  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.560   1.914  -0.501  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.306   0.005  -1.014  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.469   0.623   1.339  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.157   1.258   1.549  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.036   0.702   0.844  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.014   0.714  -0.519  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.315  -0.709   1.295  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.495  -1.210   1.067  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.539  -0.467   0.400  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.732  -0.984   0.176  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.836  -0.274  -0.498  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.016  -0.292   0.476  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.087   0.597  -0.073  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.354   0.396  -1.527  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.702  -0.835  -2.096  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.265  -0.997  -1.732  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.451   1.192   2.184  0.00  0.00           O+0
HETATM   29  P   UNK     0      -2.976   0.175   3.390  0.00  0.00           P+0
HETATM   30  O   UNK     0      -4.469  -0.047   3.210  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.255  -1.365   3.319  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.795   0.846   4.934  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.500  -0.993  -3.261  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.012  -0.007  -3.660  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.514   0.812  -3.125  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.608   0.766  -1.157  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.593  -1.014  -2.196  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.014  -2.247  -0.208  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.272  -1.981  -1.163  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.084   0.594  -1.613  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.424  -1.011   0.864  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.908   2.746  -0.175  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.515   1.897  -1.607  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.614   2.047  -0.236  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.690  -0.809  -1.429  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.373  -0.437   1.719  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.078   1.143   2.658  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.157   2.364   1.377  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.921   1.291   1.215  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.431   1.515  -0.948  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.540  -1.264   1.791  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.721  -2.230   1.385  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.378   0.539   0.060  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.919  -1.998   0.506  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.540   0.764  -0.763  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.359  -1.341   0.541  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.644   0.096   1.446  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.999   0.493   0.572  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.754   1.663   0.064  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.467   0.231  -1.631  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.141   1.290  -2.149  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.315  -1.746  -1.850  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.766  -0.747  -3.206  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.557  -0.762  -2.565  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.110  -2.096  -1.531  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.332  -1.244   3.701  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.005   1.401   5.033  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    8   36                                             
CONECT    3    2    4   37                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9    2   39                                             
CONECT    9    8   10   40                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11   42   43   44                                             
CONECT   13   11   45                                                       
CONECT   14   11   15   28   46                                             
CONECT   15   14   16   47   48                                             
CONECT   16   15   17   18   49                                             
CONECT   17   16   50                                                       
CONECT   18   16   19   51                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   23   27   55                                             
CONECT   23   22   24   56   57                                             
CONECT   24   23   25   58   59                                             
CONECT   25   24   26   60   61                                             
CONECT   26   25   27   62   63                                             
CONECT   27   26   22   64   65                                             
CONECT   28   14   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   66                                                       
CONECT   32   29   67                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

RDKit          3D

67 68  0  0  0  0  0  0  0  0999 V2000
   -6.1269   -0.1251   -3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -0.2715   -1.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.0724   -1.6932   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096   -1.7512    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2927   -0.2956    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.5681   -0.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5598    1.9141   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.0047   -1.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.6229    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1568    1.2579    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.7019    0.8443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0137    0.7137   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.7087    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8362   -0.2741   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0159   -0.2922    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7019   -0.8349   -2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4239   -1.0112    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5145    1.8971   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0778    1.1428    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    2.3636    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.2914    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1096   -2.0965   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.2441    3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.4009    5.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14 28  1  0
 29 28  1  6
 29 30  2  0
 29 31  1  0
 29 32  1  0
  8  2  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  4 38  1  0
  8 39  1  6
  9 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  6
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 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 31 66  1  0
 32 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)deca-1,7,9-trien-4-yl]oxy}phosphonate	Generator

Chemical Formula

C₂₃H₃₅O₈P

Average Mass

470.4990 Da

Monoisotopic Mass

470.20696 Da

IUPAC Name

{[(1E,3S,4R,6S,7Z,9E)-10-cyclohexyl-3,6-dihydroxy-3-methyl-1-[(2R,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]deca-1,7,9-trien-4-yl]oxy}phosphonic acid

Traditional Name

[(1E,3S,4R,6S,7Z,9E)-10-cyclohexyl-3,6-dihydroxy-3-methyl-1-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]deca-1,7,9-trien-4-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1C=CC(=O)OC1C=CC(C)(O)C(CC(O)C=CC=CC1CCCCC1)OP(O)(O)=O

InChI Identifier

InChI=1S/C23H35O8P/c1-17-12-13-22(25)30-20(17)14-15-23(2,26)21(31-32(27,28)29)16-19(24)11-7-6-10-18-8-4-3-5-9-18/h6-7,10-15,17-21,24,26H,3-5,8-9,16H2,1-2H3,(H2,27,28,29)

InChI Key

VVULKSCKRBKZQX-UHFFFAOYSA-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	NPAtlas	23914940

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.61	ALOGPS
logP	3.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.03 m³·mol⁻¹	ChemAxon
Polarizability	50.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015773

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

139587482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phoslactomycin I (NP0011987)

MOL for NP0011987 (Phoslactomycin I)

3D MOL for NP0011987 (Phoslactomycin I)

3D SDF for NP0011987 (Phoslactomycin I)

3D-SDF for NP0011987 (Phoslactomycin I)

PDB for NP0011987 (Phoslactomycin I)

3D PDB for NP0011987 (Phoslactomycin I)

SMILES for NP0011987 (Phoslactomycin I)

INCHI for NP0011987 (Phoslactomycin I)

Structure for NP0011987 (Phoslactomycin I)

3D Structure for NP0011987 (Phoslactomycin I)