NP-MRD: Showing NP-Card for 1,2-dehydrovirgineone (NP0011887)

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Record Information

Version

2.0

Created at

2021-01-05 21:26:20 UTC

Updated at

2021-07-15 17:10:14 UTC

NP-MRD ID

NP0011887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dehydrovirgineone

Provided By

NPAtlas

Description

1,2-dehydrovirgineone is found in Clonostachys cf. rossmaniae MSX 47401. Based on a literature review very few articles have been published on 1,2-dehydrovirgineone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

114116  0  0  0  0            999 V2000
    9.1497   -3.4401    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.2406    1.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1148   -1.9949    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1798   -1.7917   -0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8852   -1.6012   -0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0239   -0.4560   -0.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000   -0.0209    0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5515    1.1730    0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3508    0.7998   -0.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5940   -0.2652    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3587   -0.7281   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -0.2666   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121573D          

114116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)N=C1C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H61NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30,32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3/t26-,30-,32-,36-,37+,38-,40-/m1/s1

> <INCHI_KEY>
KOMHLFKWLYKZGV-GVNXYXTPSA-N

> <FORMULA>
C40H61NO12

> <MOLECULAR_WEIGHT>
747.923

> <EXACT_MASS>
747.419376408

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
84.1504274239422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-2H-pyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.218899995333331

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.499067953282578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3526339376590757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.543393152292927

> <JCHEM_POLAR_SURFACE_AREA>
223.64

> <JCHEM_REFRACTIVITY>
198.19830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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   -4.7198   -1.9578    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -1.7265    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    0.3541    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.9713    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.2016    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246    1.2538    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1756   -0.8615    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.1196    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.9115   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6460   -0.3767    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180    0.9317    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3390    2.8461    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2229    2.7643    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3533    2.4755   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7431    2.1277   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7415    1.7108   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3186    0.2639    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0475    1.1194   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7197    2.9680    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5712   -1.2156   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3746   -0.7516   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5086   -1.6327   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6520   -2.6062   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6503   -0.1713   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3704    0.3864   -3.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234   -1.7712   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530   -0.7292   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007    0.2636   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127    2.7150   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4389    4.6246   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5184    4.7735   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4075    2.2657   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242    0.3487   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
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 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 42 51  2  0
 51 52  1  0
 52 53  2  0
 35 26  1  0
 52 39  1  0
 50 44  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
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  9 71  1  0
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 13 74  1  0
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 23 93  1  0
 24 94  1  0
 24 95  1  0
 26 96  1  6
 28 97  1  6
 29 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  1
 32102  1  0
 33103  1  6
 34104  1  0
 35105  1  6
 36106  1  0
 41107  1  0
 43108  1  0
 43109  1  0
 45110  1  0
 46111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.150  -3.440   1.389  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.425  -2.241   1.865  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.115  -1.995   1.186  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.180  -1.792  -0.291  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.885  -1.601  -0.984  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.024  -0.456  -0.799  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.500  -0.021   0.496  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.551   1.173   0.254  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.351   0.800  -0.579  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.594  -0.265   0.134  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.359  -0.728  -0.551  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.091  -0.267  -1.626  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.491  -1.720   0.094  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.691  -2.192  -0.599  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.741  -1.223  -0.969  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.356  -0.428   0.130  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.990  -1.216   1.234  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.575  -0.312   2.271  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.680   0.547   1.666  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.786  -0.329   1.196  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.900   0.408   0.552  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.552   1.432   1.402  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.704   2.441   1.767  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.746   1.981   0.582  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.527   0.897   0.324  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.657   1.059  -0.424  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.817   0.763   0.320  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.899   0.851  -0.543  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.169   1.095   0.260  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.089   2.277   0.980  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.989  -0.458  -1.291  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.560  -0.227  -2.533  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.578  -0.989  -1.499  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.262  -1.698  -0.328  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.665   0.202  -1.675  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.152   0.955  -2.749  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.183  -1.021   2.092  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.915  -0.427   3.217  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.175  -0.350   1.289  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.676  -0.708   0.122  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.387  -1.835  -0.660  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.647   0.297  -0.282  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.427   0.230  -1.572  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.325   1.405  -1.580  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.904   2.582  -2.127  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.772   3.677  -2.104  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.028   3.589  -1.545  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.903   4.688  -1.518  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.425   2.373  -0.996  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.569   1.291  -1.018  0.00  0.00           C+0
HETATM   51  N   UNK     0      11.727   1.217   0.602  0.00  0.00           N+0
HETATM   52  C   UNK     0      10.849   0.931   1.648  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.649   1.610   2.703  0.00  0.00           O+0
HETATM   54  H   UNK     0       8.834  -3.751   0.396  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.849  -4.322   2.053  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.252  -3.393   1.547  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.065  -2.547   2.972  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.433  -2.912   1.323  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.648  -1.155   1.754  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.900  -0.952  -0.551  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.654  -2.688  -0.740  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.119  -1.667  -2.105  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.315  -2.582  -0.839  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.099  -0.647  -1.458  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.445   0.469  -1.338  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.261   0.448   1.176  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.959  -0.740   1.103  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.117   2.011  -0.166  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.205   1.487   1.259  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.582   0.615  -1.623  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.689   1.723  -0.533  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.406   0.069   1.180  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.217  -1.202   0.249  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.172  -2.604   0.350  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.815  -1.388   1.136  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.134  -3.082  -0.053  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.353  -2.670  -1.570  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.306  -0.496  -1.715  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.522  -1.771  -1.562  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.130   0.226  -0.349  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.586   0.276   0.533  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.720  -1.958   0.929  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.112  -1.726   1.771  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.811   0.354   2.746  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.999  -0.971   3.073  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.349   1.202   0.861  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.025   1.254   2.482  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.176  -0.862   2.102  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.379  -1.120   0.507  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.517   0.912  -0.398  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.646  -0.377   0.212  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.018   0.932   2.289  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.339   2.846   0.936  0.00  0.00           H+0
HETATM   94  H   UNK     0     -10.223   2.764   1.218  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.353   2.475  -0.325  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.743   2.128  -0.699  0.00  0.00           H+0
HETATM   97  H   UNK     0     -13.742   1.711  -1.220  0.00  0.00           H+0
HETATM   98  H   UNK     0     -15.319   0.264   1.001  0.00  0.00           H+0
HETATM   99  H   UNK     0     -16.047   1.119  -0.400  0.00  0.00           H+0
HETATM  100  H   UNK     0     -15.720   2.968   0.705  0.00  0.00           H+0
HETATM  101  H   UNK     0     -14.571  -1.216  -0.712  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.375  -0.752  -2.660  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.509  -1.633  -2.404  0.00  0.00           H+0
HETATM  104  H   UNK     0     -12.652  -2.606  -0.362  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.650  -0.171  -1.935  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.370   0.386  -3.523  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.923  -1.771  -1.557  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.953  -0.729  -1.644  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.701   0.264  -2.424  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.913   2.715  -2.588  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.439   4.625  -2.542  0.00  0.00           H+0
HETATM  112  H   UNK     0      16.518   4.774  -2.324  0.00  0.00           H+0
HETATM  113  H   UNK     0      16.407   2.266  -0.546  0.00  0.00           H+0
HETATM  114  H   UNK     0      14.924   0.349  -0.572  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   37   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   70   71                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   84   85                                             
CONECT   19   18   20   86   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   20   22   90   91                                             
CONECT   22   21   23   24   92                                             
CONECT   23   22   93                                                       
CONECT   24   22   25   94   95                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   35   96                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31   97                                             
CONECT   29   28   30   98   99                                             
CONECT   30   29  100                                                       
CONECT   31   28   32   33  101                                             
CONECT   32   31  102                                                       
CONECT   33   31   34   35  103                                             
CONECT   34   33  104                                                       
CONECT   35   33   36   26  105                                             
CONECT   36   35  106                                                       
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   52                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  107                                                       
CONECT   42   40   43   51                                                  
CONECT   43   42   44  108  109                                             
CONECT   44   43   45   50                                                  
CONECT   45   44   46  110                                                  
CONECT   46   45   47  111                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47  112                                                       
CONECT   49   47   50  113                                                  
CONECT   50   49   44  114                                                  
CONECT   51   42   52                                                       
CONECT   52   51   53   39                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   41                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  232    0
END

RDKit          3D

114116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₆₁NO₁₂

Average Mass

747.9230 Da

Monoisotopic Mass

747.41938 Da

IUPAC Name

(2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-2H-pyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

Traditional Name

(2R,21R)-21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl}-2-methyl-22-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O)C(CC2=CC=C(O)C=C2)=NC1=O

InChI Identifier

InChI=1S/C40H61NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30,32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3/t26?,30-,32-,36-,37+,38-,40-/m1/s1

InChI Key

KOMHLFKWLYKZGV-GVNXYXTPSA-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
Clonostachys cf. rossmaniae MSX 47401	NPAtlas	23806109

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	4.32	ALOGPS
logP	5.22	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.64 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	198.2 m³·mol⁻¹	ChemAxon
Polarizability	84.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000481

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30827954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1,2-dehydrovirgineone (NP0011887)

MOL for NP0011887 (1,2-dehydrovirgineone)

3D MOL for NP0011887 (1,2-dehydrovirgineone)

3D SDF for NP0011887 (1,2-dehydrovirgineone)

3D-SDF for NP0011887 (1,2-dehydrovirgineone)

PDB for NP0011887 (1,2-dehydrovirgineone)

3D PDB for NP0011887 (1,2-dehydrovirgineone)

SMILES for NP0011887 (1,2-dehydrovirgineone)

INCHI for NP0011887 (1,2-dehydrovirgineone)

Structure for NP0011887 (1,2-dehydrovirgineone)

3D Structure for NP0011887 (1,2-dehydrovirgineone)