NP-MRD: Showing NP-Card for (4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione (NP0189903)

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Record Information

Version

2.0

Created at

2022-09-04 06:28:34 UTC

Updated at

2022-09-04 06:28:34 UTC

NP-MRD ID

NP0189903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

Description

Hamuramicin A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Hamuramicin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208282D          

 42 42  0  0  1  0            999 V2000
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 14 42  1  0  0  0  0
M  END

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042208282D          

 42 42  0  0  1  0            999 V2000
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C/C(O)CC[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C\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)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O7/c1-7-14-29(36)21-19-27(5)34(40)28(6)32-18-12-10-8-9-11-17-30(37)35(41)26(4)16-13-15-24(2)23-31(38)25(3)20-22-33(39)42-32/h7-17,20,23,27-32,34,36-38,40H,18-19,21-22H2,1-6H3/b9-8+,12-10+,14-7-,15-13+,17-11+,24-23+,25-20+,26-16+/t27-,28-,29?,30?,31?,32-,34-/m1/s1

> <INCHI_KEY>
USLJRYMOVSWXTE-FYIXLMIJSA-N

> <FORMULA>
C35H50O7

> <MOLECULAR_WEIGHT>
582.778

> <EXACT_MASS>
582.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.05311815916959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(2S,3R,4R,8Z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

> <JCHEM_LOGP>
5.289634603666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.639448568507362

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.965535623701168

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2570753827578893

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
176.87600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(2S,3R,4R,8Z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004 -10.780   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   42                                                  
CONECT   15   14   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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   14                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₇

Average Mass

582.7780 Da

Monoisotopic Mass

582.35565 Da

IUPAC Name

(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(2S,3R,4R,8Z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

Traditional Name

(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(2S,3R,4R,8Z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

CAS Registry Number

Not Available

SMILES

C\C=C/C(O)CC[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C\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)O1

InChI Identifier

InChI=1S/C35H50O7/c1-7-14-29(36)21-19-27(5)34(40)28(6)32-18-12-10-8-9-11-17-30(37)35(41)26(4)16-13-15-24(2)23-31(38)25(3)20-22-33(39)42-32/h7-17,20,23,27-32,34,36-38,40H,18-19,21-22H2,1-6H3/b9-8+,12-10+,14-7-,15-13+,17-11+,24-23+,25-20+,26-16+/t27-,28-,29?,30?,31?,32-,34-/m1/s1

InChI Key

USLJRYMOVSWXTE-FYIXLMIJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
Fatty acyl
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.29	ChemAxon
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	67.05 Å³	ChemAxon
Number of Rings	1	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

78445367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione (NP0189903)

MOL for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

3D MOL for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

3D SDF for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

3D-SDF for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

PDB for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

3D PDB for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

SMILES for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

INCHI for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

Structure for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)

3D Structure for NP0189903 ((4e,7e,9e,11e,15e,17e,19e,22r)-22-[(2s,3r,4r,8z)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione)