Np mrd loader

Showing NP-Card for TMC-154 (NP0003177)

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Record Information
Version2.0
Created at2020-12-09 00:31:33 UTC
Updated at2021-07-15 16:45:43 UTC
NP-MRD IDNP0003177
Secondary Accession NumbersNone
Natural Product Identification
Common NameTMC-154
Provided ByNPAtlasNPAtlas Logo
Description TMC-154 is found in Gliocladium and Gliocladium sp. TC 1282. TMC-154 was first documented in 1999 (PMID: 10695675). Based on a literature review very few articles have been published on (2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003177 (TMC-154)


  Mrv1652307012117073D          

127127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003177 (TMC-154)

     RDKit          3D

127127  0  0  0  0  0  0  0  0999 V2000
   -9.9191   -0.1910    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236    0.1470    3.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -0.9611    2.8817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1800   -2.2100    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -0.8358    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    0.3232    3.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8486    1.6792    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003177 (TMC-154)


  Mrv1652307012117073D          

127127  0  0  0  0            999 V2000
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    8.6963   -0.7957   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   -0.1467   -1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155   -0.6806   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153    0.0851   -1.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7948    1.5427   -1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6091    1.9188   -1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066    1.9579    0.4100 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5387    3.3440    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    1.5214    1.2643 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5378    1.8679    2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1162    2.2606    0.9112 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5742    2.0126   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3078   -0.9784    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7900    1.3936   -5.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016    1.4285   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003177

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h14-17,21-23,26,28,30-39,41-50H,12-13,18-20H2,1-11H3/b24-15+,25-16+,27-14+,29-17+/t21-,22-,23-,26-,28-,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,41-/m0/s1

> <INCHI_KEY>
OBPQMRUXOXZBPH-GOYUESPXSA-N

> <FORMULA>
C41H72O14

> <MOLECULAR_WEIGHT>
789.013

> <EXACT_MASS>
788.492206998

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.17908791446501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,9S,10E,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.719485141666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.83123316304576

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150710236066546

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1204343941959305

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
210.30570000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,9S,10E,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003177 (TMC-154)

     RDKit          3D

127127  0  0  0  0  0  0  0  0999 V2000
   -9.9191   -0.1910    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236    0.1470    3.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -0.9611    2.8817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1800   -2.2100    3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -0.8358    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    0.3232    3.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8486    1.6792    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    0.3672    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.0909    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.2781    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    0.1871   -0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    0.4027   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.5707   -1.9805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0701    0.0129   -3.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    0.4503   -3.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2298    1.6497   -4.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5230    1.9742   -5.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    0.7389   -2.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3997    1.3008   -3.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7040    2.5368   -2.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -0.6364   -1.9736 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003177 (TMC-154)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.919  -0.191   2.718  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.524   0.147   3.233  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.564  -0.961   2.882  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.180  -2.210   3.574  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.206  -0.836   3.429  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.360   0.323   3.087  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.849   1.679   3.466  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.030   0.367   1.634  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.813   0.091   1.126  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.755  -0.278   2.074  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.610   0.187  -0.345  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.792   0.403  -1.036  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.070  -0.571  -1.980  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.070   0.013  -3.222  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.282   0.450  -3.689  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.230   1.650  -4.584  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.523   1.974  -5.001  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.266   0.739  -2.570  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.400   1.301  -3.145  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.704   2.537  -2.560  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.593  -0.636  -1.974  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.419  -0.508  -0.867  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.315  -1.357  -1.730  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.271  -1.970  -0.467  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.636   1.254  -0.768  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.024   2.649  -0.339  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.223   0.997  -0.342  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.326   0.679  -1.272  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.715   0.582  -2.709  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.099   0.374  -0.853  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.091   0.697   0.537  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.393  -1.069  -0.927  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.218  -1.776  -2.251  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.457  -1.657  -0.122  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.600  -1.079   0.136  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.017   0.226  -0.327  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.573  -1.898   0.946  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.855  -2.796   1.768  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.600  -2.615   0.183  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.976  -3.634  -0.787  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.535  -1.742  -0.530  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.801  -1.659  -0.158  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.296  -2.455   0.997  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.696  -0.796  -0.905  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.249  -0.147  -1.883  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.015  -0.681  -0.561  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.015   0.085  -1.143  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.795   1.543  -1.025  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.609   1.919  -1.654  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.707   1.958   0.410  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.539   3.344   0.535  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.853   1.521   1.264  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.538   1.868   2.613  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.116   2.261   0.911  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.574   2.013  -0.375  0.00  0.00           O+0
HETATM   56  H   UNK     0     -10.308  -0.978   3.426  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.845  -0.656   1.734  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.600   0.661   2.804  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.229   1.137   2.827  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.598   0.254   4.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.612  -1.232   1.805  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.444  -3.031   3.598  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.496  -1.923   4.599  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.065  -2.547   3.023  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.296  -0.846   4.559  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.656  -1.792   3.144  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.367   0.208   3.644  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.212   2.286   2.608  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.523   1.694   4.349  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.955   2.284   3.829  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.795   0.636   0.915  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.970  -0.845   1.484  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.254   0.534   2.592  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.063  -1.030   2.841  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.193  -0.781  -0.752  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.224  -1.314  -1.948  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.724  -0.413  -4.267  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.621   1.506  -5.499  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.858   2.561  -4.054  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.790   1.394  -5.777  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.902   1.429  -1.809  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.896   2.410  -1.458  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.539   3.014  -3.076  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.833   3.233  -2.599  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.223  -1.137  -2.766  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.478  -1.392  -0.428  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.279  -2.224  -2.455  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.298  -2.146  -0.259  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.656   1.335  -1.915  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.438   3.370  -0.946  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.088   2.872  -0.555  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.763   2.847   0.725  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.926   1.079   0.692  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.444  -0.213  -2.881  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.059   1.573  -3.100  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.194   0.364  -3.289  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.735   1.055  -1.427  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.494  -0.032   1.067  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.422  -1.507  -0.361  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.171  -1.896  -2.571  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.775  -1.313  -3.088  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.564  -2.857  -2.118  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.289  -2.697   0.314  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.526   1.119   0.077  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.950   0.283  -1.433  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.150   0.377  -0.159  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.003  -1.152   1.675  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.513  -3.457   2.084  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.213  -3.202   0.940  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.303  -3.080  -1.472  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.361  -4.340  -0.210  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.782  -4.139  -1.342  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.217  -1.155  -1.408  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.256  -3.541   0.700  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.346  -2.153   1.204  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.717  -2.251   1.910  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.999  -0.212  -0.685  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.110  -0.160  -2.256  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.614   2.133  -1.539  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.260   2.750  -1.228  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.789   1.455   0.832  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.727   3.621   1.454  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.008   0.422   1.201  0.00  0.00           H+0
HETATM  124  H   UNK     0      12.294   1.518   3.178  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.941   1.923   1.601  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.961   3.350   1.095  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.289   2.648  -0.581  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3    6   65   66                                             
CONECT    6    5    7    8   67                                             
CONECT    7    6   68   69   70                                             
CONECT    8    6    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   72   73   74                                             
CONECT   11    9   12   25   75                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   23   76                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   80                                                       
CONECT   18   15   19   21   81                                             
CONECT   19   18   20                                                       
CONECT   20   19   82   83   84                                             
CONECT   21   18   22   23   85                                             
CONECT   22   21   86                                                       
CONECT   23   21   24   13   87                                             
CONECT   24   23   88                                                       
CONECT   25   11   26   27   89                                             
CONECT   26   25   90   91   92                                             
CONECT   27   25   28   93                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   94   95   96                                             
CONECT   30   28   31   32   97                                             
CONECT   31   30   98                                                       
CONECT   32   30   33   34   99                                             
CONECT   33   32  100  101  102                                             
CONECT   34   32   35  103                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35  104  105  106                                             
CONECT   37   35   38   39  107                                             
CONECT   38   37  108                                                       
CONECT   39   37   40   41  109                                             
CONECT   40   39  110  111  112                                             
CONECT   41   39   42  113                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  114  115  116                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48  117  118                                             
CONECT   48   47   49   50  119                                             
CONECT   49   48  120                                                       
CONECT   50   48   51   52  121                                             
CONECT   51   50  122                                                       
CONECT   52   50   53   54  123                                             
CONECT   53   52  124                                                       
CONECT   54   52   55  125  126                                             
CONECT   55   54  127                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  254    0
END
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3D PDB for NP0003177 (TMC-154)

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SMILES for NP0003177 (TMC-154)
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0003177 (TMC-154)
InChI=1S/C41H72O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h14-17,21-23,26,28,30-39,41-50H,12-13,18-20H2,1-11H3/b24-15+,25-16+,27-14+,29-17+/t21-,22-,23-,26-,28-,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,41-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3R,4R)-2,3,4,5-Tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoic acidGenerator
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,9S,10E,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate
Traditional Name(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,9S,10E,12S,13S,14E,16S,18S)-13-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10,14-tetraenoate
CAS Registry NumberNot Available
SMILES
CC[C@H](C)C[C@H](C)\C=C(/C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](O)[C@@H]1O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)\C=C(/C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C41H72O14/c1-12-21(2)13-22(3)14-27(8)38(55-41-37(50)36(49)39(52-11)32(19-43)54-41)28(9)16-25(6)33(46)23(4)15-24(5)34(47)26(7)17-29(10)40(51)53-20-31(45)35(48)30(44)18-42/h14-17,21-23,26,28,30-39,41-50H,12-13,18-20H2,1-11H3/b24-15+,25-16+,27-14+,29-17+/t21-,22-,23-,26-,28-,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,41-/m0/s1
InChI KeyOBPQMRUXOXZBPH-GOYUESPXSA-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
GliocladiumNPAtlas
Gliocladium sp. TC 1282Fungi
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
logP2.07ALOGPS
logP2.72ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)12.15ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity210.31 m³·mol⁻¹ChemAxon
Polarizability88.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA006269  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8072822  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9897161  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kohno J, Asai Y, Nishio M, Sakurai M, Kawano K, Hiramatsu H, Kameda N, Kishi N, Okuda T, Komatsubara S: TMC-171A,B,C and TMC-154, novel polyketide antibiotics produced by Gliocladium sp. TC 1304 and TC 1282. J Antibiot (Tokyo). 1999 Dec;52(12):1114-23. doi: 10.7164/antibiotics.52.1114. [PubMed:10695675  ]