NP-MRD: Showing NP-Card for pulvomycin (NP0298580)

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Record Information

Version

2.0

Created at

2022-09-10 09:54:55 UTC

Updated at

2022-09-10 09:54:55 UTC

NP-MRD ID

NP0298580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pulvomycin

Description

(4Z,7E,9E,11E,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-{[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. pulvomycin is found in Streptomyces netropsis. Based on a literature review very few articles have been published on (4Z,7E,9E,11E,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-{[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211542D          

 60 61  0  0  1  0            999 V2000
   -6.3482    6.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    5.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    5.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9192    4.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2048    5.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    3.8892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2048    3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    3.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6337    2.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8254   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -4.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -4.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6349   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -6.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3482    3.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3482    4.7142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0627    5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 29 57  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
  3 59  1  0  0  0  0
 59 60  1  6  0  0  0
M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0298580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(C)=C\C=C\C(\C)=C\C(O)\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34?,35-,37?,38?,39?,40?,43?,44+,45+,46-,47-/m1/s1

> <INCHI_KEY>
FXSFWUNCIOIMAC-YHQXOMPPSA-N

> <FORMULA>
C47H66O13

> <MOLECULAR_WEIGHT>
839.032

> <EXACT_MASS>
838.450342185

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.56043688968788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7E,9E,11E,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-{[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

> <JCHEM_LOGP>
5.267984274666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179928832593518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637396649902072

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5044333415007567

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
239.8907000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pulvomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.850  11.880   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.516  11.110   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.516   9.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.183   8.800   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.849   9.570   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.183   7.260   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.849   6.490   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.515   7.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.516   6.490   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.516   4.950   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.183   4.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.849   4.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.183   2.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.516   1.870   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.849   1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.849   0.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.515  -0.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.515  -1.980   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.182  -2.750   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.182  -4.290   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.848  -5.060   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.848  -6.600   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.514  -4.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.514  -2.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.181  -5.060   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.181  -6.600   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.153  -4.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.153  -2.750   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.487  -5.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.439  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.894  -3.346   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.149  -2.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.645  -2.816   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.183  -2.742   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.246  -3.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.580  -4.627   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.285  -5.996   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.741  -5.492   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.577  -7.508   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.110  -7.654   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.005  -8.938   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.508  -8.575   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.858 -10.471   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.604 -11.364   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.652 -12.574   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.114 -12.648   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.822 -11.136   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.658 -13.151   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.162 -12.788   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.589 -14.218   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.828 -12.018   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.876 -13.229   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.765 -10.904   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.060  -9.535   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.768  -8.023   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.770  -8.096   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.914  -6.490   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -11.850   7.260   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.850   8.800   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.184   9.570   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   29                                                       
CONECT   58    9   59                                                       
CONECT   59   58    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₆O₁₃

Average Mass

839.0320 Da

Monoisotopic Mass

838.45034 Da

IUPAC Name

Traditional Name

pulvomycin

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(C)=C\C=C\C(\C)=C\C(O)\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34?,35-,37?,38?,39?,40?,43?,44+,45+,46-,47-/m1/s1

InChI Key

FXSFWUNCIOIMAC-YHQXOMPPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 netropsis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Long chain fatty alcohol
Macrolide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Oxane
Monosaccharide
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide (CHEBI:29668 )

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	5.27	ChemAxon
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	239.89 m³·mol⁻¹	ChemAxon
Polarizability	91.56 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018708

Chemspider ID

4445283

KEGG Compound ID

C12070

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282056

PDB ID

Not Available

ChEBI ID

29668

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pulvomycin (NP0298580)

MOL for NP0298580 (pulvomycin)

3D MOL for NP0298580 (pulvomycin)

3D SDF for NP0298580 (pulvomycin)

3D-SDF for NP0298580 (pulvomycin)

PDB for NP0298580 (pulvomycin)

3D PDB for NP0298580 (pulvomycin)

SMILES for NP0298580 (pulvomycin)

INCHI for NP0298580 (pulvomycin)

Structure for NP0298580 (pulvomycin)

3D Structure for NP0298580 (pulvomycin)