NP-MRD: Showing NP-Card for Paecilomycin D (NP0009176)

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Record Information

Version

2.0

Created at

2020-12-09 06:36:27 UTC

Updated at

2021-07-15 17:02:31 UTC

NP-MRD ID

NP0009176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paecilomycin D

Provided By

NPAtlas

Description

Paecilomycin D is found in Paecilomyces sp. SC0924. Based on a literature review very few articles have been published on Paecilomycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106333D          

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   -2.1288   -1.8484    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.7130    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.0639    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.2428   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.2634   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -0.2552   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.3542   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    0.7565    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    2.1020    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.3842    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.7083   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9  3  1  0  0  0  0
 27  7  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  6 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  1  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  6  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 18 44  1  1  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  6  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C2=C([H])C(OC([H])([H])[H])=C1[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O9/c1-9(20)4-3-5-12(21)17(25)14(23)8-15(24)18-11-6-10(27-2)7-13(22)16(11)19(26)28-18/h3,5-7,9,12,14-15,17-18,20-25H,4,8H2,1-2H3/b5-3+/t9-,12+,14-,15+,17+,18-/m0/s1

> <INCHI_KEY>
HINFKBVOBBHDCP-VENKKAMJSA-N

> <FORMULA>
C19H26O9

> <MOLECULAR_WEIGHT>
398.408

> <EXACT_MASS>
398.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.135157173321346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-7-hydroxy-5-methoxy-3-[(1R,3S,4S,5R,6E,9S)-1,3,4,5,9-pentahydroxydec-6-en-1-yl]-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.14254957399999996

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786074102712316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466420622184895

> <JCHEM_PKA_STRONGEST_BASIC>
-1.645187406718533

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
99.25229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-7-hydroxy-5-methoxy-3-[(1R,3S,4S,5R,6E,9S)-1,3,4,5,9-pentahydroxydec-6-en-1-yl]-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    7.6395    1.4055   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.5022   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.9764   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    2.3111   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    2.7296   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    4.0686    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.8458   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.5246   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.0893   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.1928   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5626   -1.1725    0.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4560   -2.2274    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.7037    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.4629    0.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6200   -1.5976   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -3.0895    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3410   -3.8003   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -2.2070    1.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7396   -2.9615    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0597    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.2104   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -0.1445   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.2514   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7115    1.6066    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    2.1430   -1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7834   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0111    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    3.1252    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    2.0497    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982    0.8510   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475    2.0344   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    3.0287   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.3910    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.9660   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.7235   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5871    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.5149   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4404    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.9188    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -3.2594   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.9246   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -3.9095    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -4.3999   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -1.8484    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.7130    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.0639    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.2428   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.2634   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -0.2552   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.3542   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    0.7565    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    2.1020    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.3842    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.7083   -1.7303 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  2  0
  9  3  1  0
 27  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  6
 11 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  6
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  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       7.640   1.406  -0.710  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.553   0.502  -0.744  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.258   0.976  -0.517  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.056   2.311  -0.266  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.743   2.730  -0.048  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.500   4.069   0.209  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.664   1.846  -0.078  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.905   0.525  -0.332  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.201   0.089  -0.551  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.587  -0.193  -0.306  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.563  -1.173   0.856  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.456  -2.227   0.684  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.213  -1.704   1.160  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.457  -2.463   0.043  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.620  -1.598  -1.030  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.766  -3.090   0.431  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.341  -3.800  -0.615  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.671  -2.207   1.176  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.740  -2.962   1.748  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.256  -1.060   0.509  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.167  -1.210  -0.428  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.836  -0.145  -1.177  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.428   1.251  -0.790  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.712   1.607   0.639  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.164   2.143  -1.603  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.647   0.783  -0.035  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.228   2.011   0.111  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.674   3.125   0.363  0.00  0.00           O+0
HETATM   29  H   UNK     0       7.596   2.050   0.200  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.598   0.851  -0.720  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.548   2.034  -1.629  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.860   3.029  -0.233  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.569   4.391   0.368  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.408  -0.966  -0.755  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.438  -0.724  -1.278  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.981  -0.587   1.736  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.497  -2.515  -0.254  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.329  -2.440   2.002  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.465  -0.919   1.580  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.255  -3.259  -0.342  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.301  -0.925  -0.900  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.470  -3.910   1.167  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.042  -4.400  -0.284  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.129  -1.848   2.098  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.574  -2.713   1.317  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.926  -0.064   0.786  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.443  -2.243  -0.662  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.640  -0.263  -2.271  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.941  -0.255  -0.969  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.342   1.354  -1.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.107   0.757   1.249  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.842   2.102   1.117  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.532   2.384   0.711  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.051   1.708  -1.730  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   33                                                       
CONECT    7    5    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   34                                                  
CONECT   10    8   11   26   35                                             
CONECT   11   10   12   13   36                                             
CONECT   12   11   37                                                       
CONECT   13   11   14   38   39                                             
CONECT   14   13   15   16   40                                             
CONECT   15   14   41                                                       
CONECT   16   14   17   18   42                                             
CONECT   17   16   43                                                       
CONECT   18   16   19   20   44                                             
CONECT   19   18   45                                                       
CONECT   20   18   21   46                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   48   49                                             
CONECT   23   22   24   25   50                                             
CONECT   24   23   51   52   53                                             
CONECT   25   23   54                                                       
CONECT   26   10   27                                                       
CONECT   27   26   28    7                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
    7.6395    1.4055   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.5022   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.9764   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    2.3111   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    2.7296   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    4.0686    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.8458   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.5246   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.0893   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.1928   -0.3063 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5626   -1.1725    0.8556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4560   -2.2274    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.7037    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.4629    0.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6200   -1.5976   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -3.0895    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3410   -3.8003   -0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -2.2070    1.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7396   -2.9615    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0597    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.2104   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -0.1445   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.2514   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7115    1.6066    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638    2.1430   -1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.7834   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0111    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    3.1252    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957    2.0497    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982    0.8510   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475    2.0344   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    3.0287   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    4.3910    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -0.9660   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.7235   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5871    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -2.5149   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4404    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.9188    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -3.2594   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.9246   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -3.9095    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -4.3999   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -1.8484    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -2.7130    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.0639    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.2428   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.2634   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -0.2552   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.3542   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071    0.7565    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423    2.1020    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    2.3842    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.7083   -1.7303 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  2  0
  9  3  1  0
 27  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  6
 11 36  1  1
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  6
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₉

Average Mass

398.4080 Da

Monoisotopic Mass

398.15768 Da

IUPAC Name

(3S)-7-hydroxy-5-methoxy-3-[(1R,3S,4S,5R,6E,9S)-1,3,4,5,9-pentahydroxydec-6-en-1-yl]-1,3-dihydro-2-benzofuran-1-one

Traditional Name

(3S)-7-hydroxy-5-methoxy-3-[(1R,3S,4S,5R,6E,9S)-1,3,4,5,9-pentahydroxydec-6-en-1-yl]-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)O[C@H]([C@H](O)C[C@H](O)[C@H](O)[C@H](O)\C=C\C[C@H](C)O)C2=C1

InChI Identifier

InChI=1S/C19H26O9/c1-9(20)4-3-5-12(21)17(25)14(23)8-15(24)18-11-6-10(27-2)7-13(22)16(11)19(26)28-18/h3,5-7,9,12,14-15,17-18,20-25H,4,8H2,1-2H3/b5-3+/t9-,12+,14-,15+,17+,18-/m0/s1

InChI Key

HINFKBVOBBHDCP-VENKKAMJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Paecilomyces sp. SC0924	NPAtlas	20429578

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	-0.1	ALOGPS
logP	-0.14	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	99.25 m³·mol⁻¹	ChemAxon
Polarizability	40.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009690

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24669326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46834557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Paecilomycin D (NP0009176)

MOL for NP0009176 (Paecilomycin D)

3D MOL for NP0009176 (Paecilomycin D)

3D SDF for NP0009176 (Paecilomycin D)

3D-SDF for NP0009176 (Paecilomycin D)

PDB for NP0009176 (Paecilomycin D)

3D PDB for NP0009176 (Paecilomycin D)

SMILES for NP0009176 (Paecilomycin D)

INCHI for NP0009176 (Paecilomycin D)

Structure for NP0009176 (Paecilomycin D)

3D Structure for NP0009176 (Paecilomycin D)