Np mrd loader

Showing NP-Card for Izumenolide (NP0022003)

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Record Information
Version2.0
Created at2021-01-06 07:14:07 UTC
Updated at2021-07-15 17:37:52 UTC
NP-MRD IDNP0022003
Secondary Accession NumbersNone
Natural Product Identification
Common NameIzumenolide
Provided ByNPAtlasNPAtlas Logo
Description Izumenolide is found in Micromonospora chalcea subsp. izumensis. Izumenolide was first documented in 1980 (PMID: 6972938).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022003 (Izumenolide)


  Mrv1652307042108033D          

131131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022003 (Izumenolide)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   12.3701    2.5088    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.9945    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471    2.6224    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1184    1.7394    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563    0.4484   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.6980   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    1.4298   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022003 (Izumenolide)


  Mrv1652307042108033D          

131131  0  0  0  0            999 V2000
   12.3701    2.5088    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.9945    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471    2.6224    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1184    1.7394    0.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9563    0.4484   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5595    0.6980   -1.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2629    1.4298   -1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0843    0.7205   -1.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8665   -0.6053   -1.6732 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6757   -1.3724   -1.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4570   -0.5469   -1.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1818   -1.1756   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0834   -0.1715   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5347    0.5550    0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9102    2.0207    0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2067    2.8442   -0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.1415   -1.1791    0.9317 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2117   -4.1139    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -3.6365    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -2.2148    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.8829    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -1.2607    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.5594   -1.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783   -3.7958   -0.8829 S   0  0  1  0  0  6  0  0  0  0  0  0
    7.5558   -4.2239   -1.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -3.2880    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -5.1115   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3202    2.9137    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497    2.9485    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050    1.4178    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9283    3.6456    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0402    2.9807   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278    1.4528    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276    2.2608    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474   -0.0508   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462   -0.1734    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -0.2793   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3828    1.2483   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954    2.4546   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    1.5636   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    0.6723    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    1.3756   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -0.4973   -2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650   -1.2537   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.4937   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.4051   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.2557   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -2.1492   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.5370   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.7981   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.4205    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.1144    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.0915   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    2.4563    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    3.9161   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.7506   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2847   -4.3467    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022003

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b3-2-,33-28-/t36-,37-,38+,39-/m0/s1

> <INCHI_KEY>
ZIKVIJYTFFPQEA-SUMIPDKRSA-N

> <FORMULA>
C40H74O14S3

> <MOLECULAR_WEIGHT>
875.2

> <EXACT_MASS>
874.424070585

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
96.07037684878262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,14S,16R,28Z)-30-oxo-16-(sulfooxy)-2-[(2S,9Z)-2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
11.932432212666669

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5075393185241364

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.027349290495346

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799306698378713

> <JCHEM_POLAR_SURFACE_AREA>
217.09999999999997

> <JCHEM_REFRACTIVITY>
222.79150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,14S,16R,28Z)-30-oxo-16-(sulfooxy)-2-[(2S,9Z)-2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022003 (Izumenolide)

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
   12.3701    2.5088    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.9945    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1471    2.6224    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1184    1.7394    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563    0.4484   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.6980   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    1.4298   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    0.7205   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -0.6053   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757   -1.3724   -1.0633 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4570   -0.5469   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.1756   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0834   -0.1715   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.5550    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022003 (Izumenolide)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.370   2.509   2.238  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.209   2.994   0.832  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.147   2.622   0.122  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.118   1.739   0.687  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.956   0.448  -0.088  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.559   0.698  -1.519  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.263   1.430  -1.646  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.084   0.721  -1.033  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.867  -0.605  -1.673  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.676  -1.372  -1.063  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.457  -0.547  -1.256  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.182  -1.176  -0.685  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.083  -0.172  -1.038  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.535   0.555   0.137  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.910   2.021   0.172  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.207   2.844  -0.855  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.258   2.559  -0.987  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.990   2.595   0.320  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.748   3.860   0.554  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.920   4.023  -0.389  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.842   2.828  -0.351  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.289   3.218  -0.462  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.187   2.150   0.126  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.634   2.446  -0.111  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.815   3.831  -0.039  0.00  0.00           O+0
HETATM   26  S   UNK     0      -8.447   4.449  -1.457  0.00  0.00           S+0
HETATM   27  O   UNK     0      -7.448   5.305  -2.177  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.864   3.323  -2.390  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.829   5.335  -1.073  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.550   1.839   0.936  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.947   0.426   0.563  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.329   0.279   0.445  0.00  0.00           O+0
HETATM   33  S   UNK     0     -10.782  -0.168  -1.102  0.00  0.00           S+0
HETATM   34  O   UNK     0     -11.830  -1.243  -1.104  0.00  0.00           O+0
HETATM   35  O   UNK     0     -11.370   1.036  -1.779  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.438  -0.644  -2.012  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.399  -0.601   1.522  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.141  -1.179   0.932  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.941  -2.628   1.313  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.965  -3.235   0.332  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.125  -4.316   0.974  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.768  -3.835   1.372  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.676  -4.397   0.458  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.179  -3.358  -0.506  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.944  -2.645  -0.002  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.269  -3.510  -0.008  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.046  -3.237   1.284  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.212  -4.114   1.407  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.432  -3.636   1.515  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.750  -2.215   1.524  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.626  -1.883   2.421  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.221  -1.261   0.700  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.642  -2.559  -1.800  0.00  0.00           O+0
HETATM   54  S   UNK     0       6.278  -3.796  -0.883  0.00  0.00           S+0
HETATM   55  O   UNK     0       7.556  -4.224  -1.567  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.599  -3.288   0.487  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.236  -5.112  -0.820  0.00  0.00           O+0
HETATM   58  H   UNK     0      13.320   2.914   2.638  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.550   2.949   2.851  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.405   1.418   2.299  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.928   3.646   0.355  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.040   2.981  -0.896  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.428   1.453   1.714  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.128   2.261   0.806  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.947  -0.051  -0.088  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.246  -0.173   0.458  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.474  -0.279  -2.028  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.383   1.248  -2.036  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.295   2.455  -1.223  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.025   1.564  -2.727  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.191   0.672   0.058  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.199   1.376  -1.262  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.626  -0.497  -2.749  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.765  -1.254  -1.575  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.929  -1.494  -0.010  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.569   0.405  -0.666  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.303  -0.256  -2.312  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.055  -2.149  -1.152  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.383   0.537  -1.822  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.275  -0.798  -1.498  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.433   0.421   0.165  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.950   0.114   1.081  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.999   2.091  -0.026  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.767   2.456   1.182  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.327   3.916  -0.562  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.670   2.751  -1.855  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.391   1.620  -1.553  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.682   3.373  -1.642  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.704   1.742   0.328  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.300   2.462   1.203  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.073   4.726   0.400  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.062   3.873   1.630  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.524   4.213  -1.393  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.520   4.899  -0.077  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.603   2.222  -1.273  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.694   2.190   0.534  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.529   3.381  -1.531  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.478   4.151   0.126  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.015   2.066   1.215  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.867   1.176  -0.310  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.961   2.078  -1.115  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.614   6.099  -0.497  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.492   2.452   0.916  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.149   1.929   1.953  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.527   0.214  -0.441  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.708  -1.351  -2.637  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.107  -1.463   1.674  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.231  -0.182   2.537  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.283  -0.608   1.367  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.196  -1.070  -0.172  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.519  -2.643   2.342  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.920  -3.166   1.267  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.373  -2.434  -0.109  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.587  -3.671  -0.491  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.643  -4.800   1.823  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.980  -5.132   0.214  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.542  -4.220   2.387  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.696  -2.727   1.430  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.128  -5.282  -0.041  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.812  -4.779   1.044  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.894  -3.896  -1.451  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.932  -2.574  -0.730  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.195  -2.226   1.004  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.794  -1.761  -0.667  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.950  -3.236  -0.838  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.051  -4.588  -0.113  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.249  -2.167   1.415  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.292  -3.475   2.100  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.041  -5.183   1.404  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.285  -4.347   1.613  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.411  -5.688  -0.035  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61                                                  
CONECT    3    2    4   62                                                  
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   71   72                                             
CONECT    9    8   10   73   74                                             
CONECT   10    9   11   53   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   52   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   83   84                                             
CONECT   16   15   17   85   86                                             
CONECT   17   16   18   87   88                                             
CONECT   18   17   19   89   90                                             
CONECT   19   18   20   91   92                                             
CONECT   20   19   21   93   94                                             
CONECT   21   20   22   95   96                                             
CONECT   22   21   23   97   98                                             
CONECT   23   22   24   99  100                                             
CONECT   24   23   25   30  101                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26  102                                                       
CONECT   30   24   31  103  104                                             
CONECT   31   30   32   37  105                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33  106                                                       
CONECT   37   31   38  107  108                                             
CONECT   38   37   39  109  110                                             
CONECT   39   38   40  111  112                                             
CONECT   40   39   41  113  114                                             
CONECT   41   40   42  115  116                                             
CONECT   42   41   43  117  118                                             
CONECT   43   42   44  119  120                                             
CONECT   44   43   45  121  122                                             
CONECT   45   44   46  123  124                                             
CONECT   46   45   47  125  126                                             
CONECT   47   46   48  127  128                                             
CONECT   48   47   49  129                                                  
CONECT   49   48   50  130                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   12                                                       
CONECT   53   10   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54  131                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   19                                                            
CONECT   93   20                                                            
CONECT   94   20                                                            
CONECT   95   21                                                            
CONECT   96   21                                                            
CONECT   97   22                                                            
CONECT   98   22                                                            
CONECT   99   23                                                            
CONECT  100   23                                                            
CONECT  101   24                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   44                                                            
CONECT  122   44                                                            
CONECT  123   45                                                            
CONECT  124   45                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   47                                                            
CONECT  128   47                                                            
CONECT  129   48                                                            
CONECT  130   49                                                            
CONECT  131   57                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  262    0
END
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3D PDB for NP0022003 (Izumenolide)

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SMILES for NP0022003 (Izumenolide)
[H]O[S](=O)(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C([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])([H])C([H])([H])C([H])([H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]([H])(O[S](=O)(=O)O[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])([H])C([H])([H])C1([H])[H]
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INCHI for NP0022003 (Izumenolide)
InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b3-2-,33-28-/t36-,37-,38+,39-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC40H74O14S3
Average Mass875.2000 Da
Monoisotopic Mass874.42407 Da
IUPAC Name[(2S,14S,16R,28Z)-30-oxo-16-(sulfooxy)-2-[(2S,9Z)-2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid
Traditional Name[(2S,14S,16R,28Z)-30-oxo-16-(sulfooxy)-2-[(2S,9Z)-2-(sulfooxy)undec-9-en-1-yl]-1-oxacyclotriacont-28-en-14-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
C\C=C/CCCCCC[C@@H](C[C@@H]1CCCCCCCCCCC[C@@H](C[C@@H](CCCCCCCCCCC\C=C/C(=O)O1)OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O
InChI Identifier
InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b3-2-,33-28-/t36-,37-,38+,39-/m0/s1
InChI KeyZIKVIJYTFFPQEA-SUMIPDKRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Micromonospora chalcea subsp. izumensisNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.35ALOGPS
logP11.93ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area217.1 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity222.79 m³·mol⁻¹ChemAxon
Polarizability96.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Liu WC, Astle G, Wells JS Jr, Trejo WH, Principe PA, Rathnum ML, Parker WL, Kocy OR, Sykes RB: Izumenolide-a novel beta-lactamase inhibitor produced by Micromonospora. I. Detection, isolation and characterization. J Antibiot (Tokyo). 1980 Nov;33(11):1256-61. doi: 10.7164/antibiotics.33.1256. [PubMed:6972938  ]