Np mrd loader

Showing NP-Card for Thalassospiramide D1 (NP0011374)

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Record Information
Version2.0
Created at2021-01-05 21:05:25 UTC
Updated at2021-07-15 17:08:45 UTC
NP-MRD IDNP0011374
Secondary Accession NumbersNone
Natural Product Identification
Common NameThalassospiramide D1
Provided ByNPAtlasNPAtlas Logo
Description Thalassospiramide D1 is found in Thalassospira sp. CNJ-328.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011374 (Thalassospiramide D1)


  Mrv1652307012121543D          

126128  0  0  0  0            999 V2000
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    8.6645    0.6966   -3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -0.0720   -2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6327   -0.2109   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0011374 (Thalassospiramide D1)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   11.8538    2.1121    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432    2.0169    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    3.2763    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    3.5816    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433    2.3781   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161    2.6994   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    1.8209   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    0.6966   -3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -0.0720   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.2109   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011374 (Thalassospiramide D1)


  Mrv1652307012121543D          

126128  0  0  0  0            999 V2000
   11.8538    2.1121    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432    2.0169    2.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9912    3.5816    0.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7161    2.6994   -2.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.5873    3.4773   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3740    3.8444   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409    4.0502   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2871    3.8742   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6723    4.0766   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5029    3.5052   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1350    3.3012   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9309    1.1011    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5511   -1.3921   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)/b13-12-,24-19-/t33-,36+,37+,38+,42+,43+/m1/s1

> <INCHI_KEY>
UBZNAKXZNUCQQB-VXTTUYMOSA-N

> <FORMULA>
C46H65N5O10

> <MOLECULAR_WEIGHT>
848.051

> <EXACT_MASS>
847.473143313

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.90982137848557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]dec-3-enamide

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.8481081526666685

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.802237294125087

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201791212955426

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31077298141958687

> <JCHEM_POLAR_SURFACE_AREA>
223.69999999999996

> <JCHEM_REFRACTIVITY>
232.12580000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]dec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011374 (Thalassospiramide D1)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   11.8538    2.1121    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432    2.0169    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    3.2763    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    3.5816    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433    2.3781   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7161    2.6994   -2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    1.8209   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    0.6966   -3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -0.0720   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.2109   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    0.3402   -3.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -0.9425   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.1763   -1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3326   -2.6296   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -3.5904   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -4.2017    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -5.1325    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -5.4562    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -6.3564    1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860   -4.8491   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -3.9465   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.6727    0.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7436    0.7168    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.3488    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -1.2643    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -2.4434    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.6909    1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -1.4945    1.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011374 (Thalassospiramide D1)

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      11.854   2.112   1.920  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.343   2.017   2.053  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.705   3.276   1.535  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.991   3.582   0.105  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.443   2.378  -0.736  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.716   2.699  -2.138  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.302   1.821  -3.224  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.665   0.697  -3.237  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.144  -0.072  -2.119  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.633  -0.211  -2.194  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.046   0.340  -3.134  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.015  -0.943  -1.205  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.537  -1.176  -1.113  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.333  -2.630  -1.450  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.029  -3.590  -0.624  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.542  -4.202   0.493  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.283  -5.133   1.250  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.560  -5.456   0.866  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.378  -6.356   1.533  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.086  -4.849  -0.268  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.337  -3.946  -0.983  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.162  -0.673   0.206  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.744   0.717   0.258  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.779  -0.349   0.565  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.679  -1.264   0.591  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.606  -2.443   0.314  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.373  -0.691   1.042  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.799  -1.494   1.128  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.829  -1.006   0.100  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.478  -0.118  -0.687  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.092  -1.592   0.121  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.222  -1.264  -0.775  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.750  -2.471  -1.361  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.724  -3.188  -0.869  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.452  -2.900   0.355  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.684  -3.938   1.091  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.914  -1.657   0.803  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.706  -0.694   0.063  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.135  -1.171   0.061  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.044  -0.198  -0.686  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.720  -1.391   1.425  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.628   0.603   0.748  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.587   0.958   1.483  0.00  0.00           O+0
HETATM   44  N   UNK     0      -6.524   1.492   0.629  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.022   2.145   1.843  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.857   1.810  -0.611  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.128   3.265  -1.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.587   3.477  -1.179  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.374   3.844  -0.127  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.741   4.050  -0.266  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.287   3.874  -1.503  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.672   4.077  -1.674  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.503   3.505  -2.566  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.135   3.301  -2.419  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.397   1.658  -0.469  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.866   2.269   0.535  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.558   0.955  -1.270  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.706  -0.303  -1.853  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.412  -1.505   2.502  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.440  -2.032   3.543  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.878  -0.148   2.957  0.00  0.00           C+0
HETATM   62  H   UNK     0      12.172   3.172   1.840  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.194   1.569   1.025  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.352   1.666   2.798  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.125   1.982   3.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.931   1.101   1.617  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.079   4.125   2.172  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.606   3.172   1.664  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.400   4.453  -0.224  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.054   3.722  -0.113  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.421   2.281  -0.399  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.047   1.488  -0.425  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.427   3.784  -2.383  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.858   2.783  -2.232  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.580   2.169  -4.286  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.472   0.228  -4.244  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.562  -1.145  -2.307  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.462   0.124  -1.115  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.551  -1.392  -0.435  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.116  -0.580  -1.936  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.271  -2.870  -1.575  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.739  -2.768  -2.520  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.553  -4.010   0.865  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.866  -5.588   2.121  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.370  -7.353   1.282  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.104  -5.104  -0.574  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.751  -3.492  -1.850  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.719  -1.129   1.035  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.337   1.084  -0.590  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.781   0.148   1.617  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.399   0.565  -0.045  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.410   0.313   1.274  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.573  -2.528   0.826  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.280  -2.364   0.845  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.891  -0.650  -0.128  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.281  -2.805  -2.314  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.050  -4.112  -1.417  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.640  -1.410   1.810  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.403  -0.641  -1.004  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.202  -2.146  -0.502  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.969   0.035  -0.099  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.398  -0.646  -1.632  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.542   0.758  -0.923  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.436  -0.577   1.641  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.290  -2.341   1.500  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.953  -1.394   2.230  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.198   1.543   2.304  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.720   3.181   1.629  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.827   2.168   2.614  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.186   1.200  -1.472  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.624   3.423  -1.969  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.679   3.965  -0.251  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.982   3.993   0.852  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.373   4.338   0.557  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.930   5.042  -1.920  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.916   3.360  -3.550  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.556   3.018  -3.290  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.458  -0.269  -2.699  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.784  -0.640  -2.327  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.278  -2.198   2.532  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.145  -1.143   3.918  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.025  -2.395   4.410  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.197  -2.813   3.084  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.407   0.664   2.332  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.658   0.012   4.023  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.970   0.001   2.808  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   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                                                  
CONECT    8    7    9   76                                                  
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   79                                                  
CONECT   13   12   14   22   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   83                                                  
CONECT   17   16   18   84                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   85                                                       
CONECT   20   18   21   86                                                  
CONECT   21   20   15   87                                                  
CONECT   22   13   23   24   88                                             
CONECT   23   22   89                                                       
CONECT   24   22   25   90   91                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   92                                                  
CONECT   28   27   29   59   93                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   94                                                  
CONECT   32   31   33   58   95                                             
CONECT   33   32   34   96                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   98                                                  
CONECT   38   37   39   42   99                                             
CONECT   39   38   40   41  100                                             
CONECT   40   39  101  102  103                                             
CONECT   41   39  104  105  106                                             
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44  107  108  109                                             
CONECT   46   44   47   55  110                                             
CONECT   47   46   48  111  112                                             
CONECT   48   47   49   54                                                  
CONECT   49   48   50  113                                                  
CONECT   50   49   51  114                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  115                                                       
CONECT   53   51   54  116                                                  
CONECT   54   53   48  117                                                  
CONECT   55   46   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   32  118  119                                             
CONECT   59   28   60   61  120                                             
CONECT   60   59  121  122  123                                             
CONECT   61   59  124  125  126                                             
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
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    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   58                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   60                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0011374 (Thalassospiramide D1)

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SMILES for NP0011374 (Thalassospiramide D1)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0011374 (Thalassospiramide D1)
InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)/b13-12-,24-19-/t33-,36+,37+,38+,42+,43+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H65N5O10
Average Mass848.0510 Da
Monoisotopic Mass847.47314 Da
IUPAC Name(3Z)-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]dec-3-enamide
Traditional Name(3Z)-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]dec-3-enamide
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CC(=O)N[C@@H](CC1=CC=C(O)C=C1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C
InChI Identifier
InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)/b13-12-,24-19-/t33-,36+,37+,38+,42+,43+/m1/s1
InChI KeyUBZNAKXZNUCQQB-VXTTUYMOSA-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
Thalassospira sp. CNJ-328NPAtlas
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
logP4.55ALOGPS
logP4.85ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area223.7 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity232.13 m³·mol⁻¹ChemAxon
Polarizability92.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References