Np mrd loader

Showing NP-Card for Tartrolon D (NP0008895)

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Record Information
Version2.0
Created at2020-12-09 06:23:15 UTC
Updated at2021-07-15 17:01:44 UTC
NP-MRD IDNP0008895
Secondary Accession NumbersNone
Natural Product Identification
Common NameTartrolon D
Provided ByNPAtlasNPAtlas Logo
Description Tartrolon D is found in Streptomyces sp. MDG-04-17-069. Tartrolon D was first documented in 2009 (PMID: 19968258).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008895 (Tartrolon D)


  Mrv1652307012120293D          

126128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008895 (Tartrolon D)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -4.6144   -5.3152    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.2956    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2342   -4.9976   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -4.9912    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -6.3623    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -7.2913   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -6.9249   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008895 (Tartrolon D)


  Mrv1652307012120293D          

126128  0  0  0  0            999 V2000
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   -7.5790   -0.2119    0.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5995   -1.3052    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -0.4474   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1027   -0.7540   -1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    0.6899   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723   -1.5464    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7989   -1.8088    1.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0842   -2.6482   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5419   -2.8565    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -2.6022   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[C@](O[H])([C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[C@]1(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-34,37-40,45-46,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8-,12-7-/t29-,30-,31+,32+,33+,34+,37+,38+,39-,40+,43-,44-/m1/s1

> <INCHI_KEY>
OHYKIDCHGZQVCM-CPMOWJHRSA-N

> <FORMULA>
C44H68O14

> <MOLECULAR_WEIGHT>
821.014

> <EXACT_MASS>
820.46090687

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.2016796720213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8Z,10Z,14S,18S,21R,22R,23S,26S,29Z,31Z,35S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.182427788000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.73365517532524

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162790278625504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766078023151847

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
219.17240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8Z,10Z,14S,18S,21R,22R,23S,26S,29Z,31Z,35S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008895 (Tartrolon D)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -4.6144   -5.3152    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -4.2956    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2342   -4.9976   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -4.9912    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -6.3623    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -7.2913   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -6.9249   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -5.9988   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -5.7924   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -6.1975   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -5.0007   -1.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1645   -4.8029   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -5.2255   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -4.0529   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -4.1662   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -2.7870   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -1.6131   -0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5340   -1.6352    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.4219    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.8461    1.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0525    1.7489    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.7054   -0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9245    0.9209   -1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.4689   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.8268   -0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8308    1.3606   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    2.9818   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.8232   -2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    4.2441   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008895 (Tartrolon D)

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      -4.614  -5.315   1.704  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.263  -4.296   0.618  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.234  -4.998  -0.279  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.864  -4.991   0.374  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.465  -6.362   0.797  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.116  -7.291  -0.079  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.429  -6.925  -1.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.516  -5.999  -1.304  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.394  -5.792  -0.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.819  -6.197  -0.469  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.570  -5.001  -1.027  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.164  -4.803  -2.367  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.055  -5.226  -1.014  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.806  -4.053  -0.505  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.995  -4.166  -0.297  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.112  -2.787  -0.264  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.082  -1.613  -0.120  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.534  -1.635   1.335  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.328  -0.422   1.659  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.850   0.846   1.059  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.053   1.749   0.834  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.047   0.705  -0.191  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.925   0.921  -1.274  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.355  -0.469  -0.303  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.015   1.827  -0.218  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.831   1.361  -0.837  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.463   2.982  -1.003  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.166   2.823  -2.015  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.098   4.244  -0.607  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.840   4.667   0.693  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.484   6.021   0.959  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.365   4.689   1.029  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.587   5.618   0.151  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.858   4.846  -0.901  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.128   5.422  -1.823  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.412   6.649  -1.527  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.210   6.808  -0.374  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.856   5.645   0.334  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.173   5.288  -0.328  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.316   5.253   0.664  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.087   4.331   1.673  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.572   4.927  -0.115  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.789   3.459  -0.213  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.403   2.714   0.662  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.486   2.874  -1.392  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.455   1.782  -1.002  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.331   2.231   0.147  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.270   1.103   0.481  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.579  -0.212   0.645  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.600  -1.305   0.622  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.495  -0.447  -0.393  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.103  -0.754  -1.586  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.717   0.690  -0.554  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.572  -1.546   0.108  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.799  -1.809   1.468  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.711  -2.791  -0.701  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.084  -2.648  -1.895  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.431  -4.017  -0.120  0.00  0.00           O+0
HETATM   59  H   UNK     0      -3.780  -5.401   2.428  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.732  -6.310   1.196  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.585  -5.077   2.171  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.780  -3.402   1.030  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.515  -6.061  -0.429  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.222  -4.529  -1.287  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.933  -4.368   1.287  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.183  -4.512  -0.325  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.445  -6.658   1.851  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.348  -8.350   0.112  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.701  -7.434  -2.246  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.672  -5.384  -2.156  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.048  -6.372   0.767  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.324  -4.718   0.158  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.813  -6.957  -1.285  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.346  -6.543   0.420  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.238  -4.124  -0.472  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.801  -5.256  -2.984  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.250  -6.142  -0.426  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.428  -5.450  -2.048  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.542  -2.857   0.683  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.424  -2.602  -1.133  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.917  -1.745  -0.816  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.170  -2.531   1.538  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.616  -1.765   1.951  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.363  -0.336   2.784  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.397  -0.624   1.374  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.220   1.370   1.837  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.115   2.562   1.591  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.012   1.169   0.966  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.095   2.174  -0.168  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.558   0.166  -1.371  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.782   2.077   0.837  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.083   1.081  -1.753  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.306   3.962   1.411  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.525   5.912   1.328  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.927   6.582   1.740  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.553   6.619   0.014  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.237   4.946   2.100  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.980   3.668   0.900  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.925   6.275   0.745  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.332   6.316  -0.321  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.938   3.754  -0.902  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.070   4.971  -2.821  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.377   7.462  -2.273  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.241   7.822   0.048  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.120   6.013   1.354  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.184   4.800   0.467  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.136   4.330  -0.869  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.407   6.099  -1.052  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.465   6.242   1.117  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.791   4.483   2.367  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.502   5.401  -1.134  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.482   5.353   0.359  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.752   2.399  -2.094  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.029   3.688  -1.929  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.075   1.551  -1.887  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.696   2.447   1.025  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.963   3.107  -0.124  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.008   1.026  -0.364  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.801   1.321   1.437  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.116  -0.209   1.673  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.183  -2.311   0.431  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.075  -1.355   1.639  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.414  -1.119  -0.106  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.943  -1.250  -1.516  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.503  -1.252   0.033  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.101  -2.742   1.609  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   58   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67                                                  
CONECT    6    5    7   68                                                  
CONECT    7    6    8   69                                                  
CONECT    8    7    9   70                                                  
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   13   75                                             
CONECT   12   11   76                                                       
CONECT   13   11   14   77   78                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   79   80                                             
CONECT   17   16   18   24   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   21   22   86                                             
CONECT   21   20   87   88   89                                             
CONECT   22   20   23   24   25                                             
CONECT   23   22   90                                                       
CONECT   24   22   17                                                       
CONECT   25   22   26   27   91                                             
CONECT   26   25   92                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   93                                             
CONECT   31   30   94   95   96                                             
CONECT   32   30   33   97   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35  101                                                  
CONECT   35   34   36  102                                                  
CONECT   36   35   37  103                                                  
CONECT   37   36   38  104                                                  
CONECT   38   37   39  105  106                                             
CONECT   39   38   40  107  108                                             
CONECT   40   39   41   42  109                                             
CONECT   41   40  110                                                       
CONECT   42   40   43  111  112                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  113  114                                             
CONECT   46   45   47   53  115                                             
CONECT   47   46   48  116  117                                             
CONECT   48   47   49  118  119                                             
CONECT   49   48   50   51  120                                             
CONECT   50   49  121  122  123                                             
CONECT   51   49   52   53   54                                             
CONECT   52   51  124                                                       
CONECT   53   51   46                                                       
CONECT   54   51   55   56  125                                             
CONECT   55   54  126                                                       
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    2                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   23                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   52                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0008895 (Tartrolon D)

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SMILES for NP0008895 (Tartrolon D)
[H]O[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[C@](O[H])([C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[C@]1(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]
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INCHI for NP0008895 (Tartrolon D)
InChI=1S/C44H68O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-34,37-40,45-46,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8-,12-7-/t29-,30-,31+,32+,33+,34+,37+,38+,39-,40+,43-,44-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H68O14
Average Mass821.0140 Da
Monoisotopic Mass820.46091 Da
IUPAC Name(1R,2R,5S,8Z,10Z,14S,18S,21R,22R,23S,26S,29Z,31Z,35S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
Traditional Name(1R,2R,5S,8Z,10Z,14S,18S,21R,22R,23S,26S,29Z,31Z,35S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.1^{18,22}]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H]2CC(=O)C[C@@H](O)CCC=CC=CCC[C@H](C)OC(=O)C(O)[C@]3(O)O[C@@H](CC[C@H]3C)CC(=O)C[C@@H](O)CCC=CC=CCC[C@H](C)OC(=O)C(O)[C@]1(O)O2
InChI Identifier
InChI=1S/C44H68O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-34,37-40,45-46,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8-,12-7-/t29-,30-,31+,32+,33+,34+,37+,38+,39?,40?,43-,44-/m1/s1
InChI KeyOHYKIDCHGZQVCM-CPMOWJHRSA-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
Streptomyces sp. MDG-04-17-069NPAtlas
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
logP3.77ALOGPS
logP5.18ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area226.58 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity219.17 m³·mol⁻¹ChemAxon
Polarizability90.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Perez M, Crespo C, Schleissner C, Rodriguez P, Zuniga P, Reyes F: Tartrolon D, a cytotoxic macrodiolide from the marine-derived actinomycete Streptomyces sp. MDG-04-17-069. J Nat Prod. 2009 Dec;72(12):2192-4. doi: 10.1021/np9006603. [PubMed:19968258  ]