Np mrd loader

Showing NP-Card for Dotriacolide (NP0022005)

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Record Information
Version2.0
Created at2021-01-06 07:14:13 UTC
Updated at2021-07-15 17:37:53 UTC
NP-MRD IDNP0022005
Secondary Accession NumbersNone
Natural Product Identification
Common NameDotriacolide
Provided ByNPAtlasNPAtlas Logo
Description Dotriacolide is found in Micromonospora and Micromonospora echinospora MG299-fF35. Dotriacolide was first documented in 1981 (PMID: 6977522).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022005 (Dotriacolide)


  Mrv1652307042108033D          

138138  0  0  0  0            999 V2000
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 52135  1  0  0  0  0
 53136  1  0  0  0  0
 54137  1  0  0  0  0
 62138  1  0  0  0  0
M  END
Download

3D MOL for NP0022005 (Dotriacolide)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022005 (Dotriacolide)


  Mrv1652307042108033D          

138138  0  0  0  0            999 V2000
   12.3454   -0.5267    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022005

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26-/t35-,36+,37-,38+,39+/m0/s1

> <INCHI_KEY>
YIIKXRWDWWBASM-LIRDEXRUSA-N

> <FORMULA>
C40H76O18S4

> <MOLECULAR_WEIGHT>
973.27

> <EXACT_MASS>
972.391450303

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.57008572198347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,4S,16R,18R,30Z)-32-oxo-16,18-bis(sulfooxy)-2-[(8S)-8-(sulfooxy)nonyl]-1-oxacyclodotriacont-30-en-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
10.884667380333335

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.662681243557925

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.116519683330316

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7993083638414396

> <JCHEM_POLAR_SURFACE_AREA>
280.7

> <JCHEM_REFRACTIVITY>
233.41320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,16R,18R,30Z)-32-oxo-16,18-bis(sulfooxy)-2-[(8S)-8-(sulfooxy)nonyl]-1-oxacyclodotriacont-30-en-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022005 (Dotriacolide)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   12.3454   -0.5267    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317   -0.0617   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2986   -1.1007   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378   -0.5375   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595   -1.4966   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -1.9552   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629   -0.8351   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.0872   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.0153   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.5471    0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280   -0.3910    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.3156    1.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1150   -0.8782    2.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -2.0145    3.2941 S   0  0  1  0  0  6  0  0  0  0  0  0
    4.4932   -3.0871    2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -1.2952    3.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -2.7095    4.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.4543    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -2.1725    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -3.1206    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -4.2048   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -5.3357   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -4.8788    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -4.1477   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9597   -2.0971   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7855   -1.3658   -0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8457   -2.1851    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423   -2.6043    1.0998 S   0  0  2  0  0  6  0  0  0  0  0  0
   -9.4489   -4.0489    1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -2.4591   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0286   -1.6085    2.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2004   -0.0021   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2926    0.9967    0.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3281    4.7770    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3024    3.5273   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5755    3.6395    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    4.1900   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    3.8683    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    2.9283    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    3.3746    2.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.6168    1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    1.1388   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    2.3735   -1.2093 S   0  0  2  0  0  6  0  0  0  0  0  0
   12.1805    3.2998   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    3.1640   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7795    1.6988   -2.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    0.3690    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055   -0.8790    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0177   -1.2868    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395    0.1333   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275   -1.9732   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9592   -0.3625   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    0.4534   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022005 (Dotriacolide)

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      12.345  -0.527   0.524  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.332  -0.062  -0.497  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.299  -1.101  -0.821  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.338  -0.538  -1.840  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.259  -1.497  -2.239  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.399  -1.955  -1.115  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.663  -0.835  -0.397  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.750  -0.087  -1.340  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.065   1.015  -0.582  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.235   0.547   0.562  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.128  -0.391   0.160  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.704  -1.316   1.282  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.115  -0.878   2.536  0.00  0.00           O+0
HETATM   14  S   UNK     0       4.095  -2.014   3.294  0.00  0.00           S+0
HETATM   15  O   UNK     0       4.493  -3.087   2.296  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.386  -1.295   3.663  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.386  -2.709   4.625  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.184  -1.454   1.318  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.721  -2.172   0.070  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.408  -3.121   0.399  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.459  -4.205  -0.668  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.346  -5.336  -0.207  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.490  -4.879   0.651  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.549  -4.148  -0.130  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.761  -4.986  -0.425  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.049  -4.159  -0.359  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.763  -2.726  -0.752  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.960  -2.097  -1.424  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.785  -1.366  -0.365  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.846  -2.185   0.742  0.00  0.00           O+0
HETATM   31  S   UNK     0      -9.442  -2.604   1.100  0.00  0.00           S+0
HETATM   32  O   UNK     0      -9.449  -4.049   1.499  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.325  -2.459  -0.099  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.029  -1.609   2.304  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.200  -0.002  -0.083  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.293   0.997   0.176  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.718   1.554  -1.023  0.00  0.00           O+0
HETATM   38  S   UNK     0     -10.317   1.162  -1.260  0.00  0.00           S+0
HETATM   39  O   UNK     0     -10.518   0.173  -2.376  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.896   0.604  -0.001  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.182   2.571  -1.603  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.854   2.054   1.167  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.643   3.381   0.489  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.441   3.301  -0.408  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.696   4.641  -0.383  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.265   4.368  -0.704  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.328   4.777   0.434  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.947   4.886  -0.174  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.302   3.527  -0.094  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.348   3.261  -1.253  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.890   2.637  -0.641  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.575   3.640   0.206  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.830   4.190  -0.283  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.998   3.868   0.217  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.143   2.928   1.307  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.737   3.375   2.373  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.729   1.617   1.343  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.747   1.139  -0.162  0.00  0.00           O+0
HETATM   59  S   UNK     0      11.186   2.373  -1.209  0.00  0.00           S+0
HETATM   60  O   UNK     0      12.181   3.300  -0.592  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.960   3.164  -1.555  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.780   1.699  -2.635  0.00  0.00           O+0
HETATM   63  H   UNK     0      12.985   0.369   0.741  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.906  -0.879   1.466  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.018  -1.287   0.081  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.940   0.133  -1.429  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.828  -1.973  -1.256  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.758  -1.423   0.110  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.959  -0.363  -2.768  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.944   0.453  -1.558  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.754  -2.386  -2.681  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.615  -0.971  -2.973  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.602  -2.623  -1.519  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.936  -2.524  -0.340  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.308  -0.145   0.143  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.065  -1.382   0.391  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.346   0.390  -2.153  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.047  -0.766  -1.865  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.422   1.586  -1.301  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.904   1.679  -0.218  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.882  -0.044   1.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.426  -1.050  -0.685  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.220   0.165  -0.143  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.144  -2.318   1.129  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.025  -3.597   4.351  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.859  -2.049   2.193  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.708  -0.463   1.417  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.351  -1.432  -0.676  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.553  -2.778  -0.326  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.153  -3.624   1.351  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.385  -2.608   0.466  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.835  -3.836  -1.623  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.572  -4.576  -0.838  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.786  -5.872  -1.086  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.771  -6.094   0.384  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.973  -5.791   1.075  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.125  -4.308   1.531  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.170  -3.740  -1.089  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.882  -3.288   0.525  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.675  -5.444  -1.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.883  -5.825   0.296  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.413  -4.137   0.682  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.824  -4.616  -1.004  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.524  -2.104   0.154  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.920  -2.672  -1.458  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.626  -1.310  -2.144  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.587  -2.807  -1.979  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.820  -1.206  -0.723  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.674  -2.069   2.912  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.516  -0.099   0.802  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.569   0.267  -0.956  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.114   0.427   0.693  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.555   3.181  -2.091  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.863   1.730   1.576  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.529   2.161   2.026  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.531   4.196   1.221  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.569   3.618  -0.107  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.798   3.128  -1.436  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.774   2.456  -0.160  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.128   5.289  -1.170  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.740   5.098   0.625  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.955   4.953  -1.576  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.055   3.306  -0.949  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.658   5.724   0.904  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.283   3.947   1.190  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.063   5.211  -1.238  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.343   5.672   0.324  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.792   3.465   0.888  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.044   2.703  -0.106  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.104   4.255  -1.692  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.818   2.603  -2.015  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.527   2.214  -1.447  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.481   1.806   0.012  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.878   4.535   0.312  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.627   3.259   1.254  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.846   4.919  -1.124  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.927   4.345  -0.210  0.00  0.00           H+0
HETATM  138  H   UNK     0      12.420   2.336  -3.013  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   58   66                                             
CONECT    3    2    4   67   68                                             
CONECT    4    3    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   77   78                                             
CONECT    9    8   10   79   80                                             
CONECT   10    9   11   57   81                                             
CONECT   11   10   12   82   83                                             
CONECT   12   11   13   18   84                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   85                                                       
CONECT   18   12   19   86   87                                             
CONECT   19   18   20   88   89                                             
CONECT   20   19   21   90   91                                             
CONECT   21   20   22   92   93                                             
CONECT   22   21   23   94   95                                             
CONECT   23   22   24   96   97                                             
CONECT   24   23   25   98   99                                             
CONECT   25   24   26  100  101                                             
CONECT   26   25   27  102  103                                             
CONECT   27   26   28  104  105                                             
CONECT   28   27   29  106  107                                             
CONECT   29   28   30   35  108                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31  109                                                       
CONECT   35   29   36  110  111                                             
CONECT   36   35   37   42  112                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38  113                                                       
CONECT   42   36   43  114  115                                             
CONECT   43   42   44  116  117                                             
CONECT   44   43   45  118  119                                             
CONECT   45   44   46  120  121                                             
CONECT   46   45   47  122  123                                             
CONECT   47   46   48  124  125                                             
CONECT   48   47   49  126  127                                             
CONECT   49   48   50  128  129                                             
CONECT   50   49   51  130  131                                             
CONECT   51   50   52  132  133                                             
CONECT   52   51   53  134  135                                             
CONECT   53   52   54  136                                                  
CONECT   54   53   55  137                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   10                                                       
CONECT   58    2   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59  138                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   22                                                            
CONECT   96   23                                                            
CONECT   97   23                                                            
CONECT   98   24                                                            
CONECT   99   24                                                            
CONECT  100   25                                                            
CONECT  101   25                                                            
CONECT  102   26                                                            
CONECT  103   26                                                            
CONECT  104   27                                                            
CONECT  105   27                                                            
CONECT  106   28                                                            
CONECT  107   28                                                            
CONECT  108   29                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   36                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   46                                                            
CONECT  124   47                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   48                                                            
CONECT  128   49                                                            
CONECT  129   49                                                            
CONECT  130   50                                                            
CONECT  131   50                                                            
CONECT  132   51                                                            
CONECT  133   51                                                            
CONECT  134   52                                                            
CONECT  135   52                                                            
CONECT  136   53                                                            
CONECT  137   54                                                            
CONECT  138   62                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  276    0
END
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3D PDB for NP0022005 (Dotriacolide)

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SMILES for NP0022005 (Dotriacolide)
[H]O[S](=O)(=O)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@@]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])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C1([H])[H]
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INCHI for NP0022005 (Dotriacolide)
InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26-/t35-,36+,37-,38+,39+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC40H76O18S4
Average Mass973.2700 Da
Monoisotopic Mass972.39145 Da
IUPAC Name[(2R,4S,16R,18R,30Z)-32-oxo-16,18-bis(sulfooxy)-2-[(8S)-8-(sulfooxy)nonyl]-1-oxacyclodotriacont-30-en-4-yl]oxidanesulfonic acid
Traditional Name[(2R,4S,16R,18R,30Z)-32-oxo-16,18-bis(sulfooxy)-2-[(8S)-8-(sulfooxy)nonyl]-1-oxacyclodotriacont-30-en-4-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](CCCCCCC[C@@H]1C[C@H](CCCCCCCCCCC[C@H](C[C@@H](CCCCCCCCCCC\C=C/C(=O)O1)OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O
InChI Identifier
InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26-/t35-,36+,37-,38+,39+/m0/s1
InChI KeyYIIKXRWDWWBASM-LIRDEXRUSA-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
MicromonosporaNPAtlas
Micromonospora echinospora MG299-fF35Bacteria
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
logP0.33ALOGPS
logP10.88ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area280.7 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity233.41 m³·mol⁻¹ChemAxon
Polarizability102.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Ikeda Y, Kando S, Sawa T, Tsuchiya M, Ikeda D, Hamada M, Takeuchi T, Umezawa H: Dotriacolide, a new beta-lactamase inhibitor. J Antibiot (Tokyo). 1981 Dec;34(12):1628-30. doi: 10.7164/antibiotics.34.1628. [PubMed:6977522  ]