Np mrd loader

Showing NP-Card for Neomaclafungin C (NP0011215)

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Record Information
Version2.0
Created at2021-01-05 20:59:09 UTC
Updated at2021-07-15 17:08:17 UTC
NP-MRD IDNP0011215
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeomaclafungin C
Provided ByNPAtlasNPAtlas Logo
Description Neomaclafungin C is found in Actinoalloteichus.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011215 (Neomaclafungin C)


  Mrv1652307012121373D          

134136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011215 (Neomaclafungin C)

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
    9.7721    0.3383    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.5849    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011215 (Neomaclafungin C)


  Mrv1652307012121373D          

134136  0  0  0  0            999 V2000
    9.7721    0.3383    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.5849    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5402   -0.7480    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0682   -1.3713    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.5378    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4111    0.2306   -0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0859    0.4349   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.0986   -1.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4636   -0.1303   -2.6990 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8910    0.2383   -3.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8330   -0.2921   -1.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6631   -1.4701   -0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5130   -1.4283    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2528   -1.4332   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4432    1.8258    0.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7082    1.0070    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7117   -0.2077    1.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9947   -0.6713    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1187    1.0524    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])O[C@@]3(O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O11/c1-8-33-15-12-10-11-13-17-37(48)31(5)38(49)26-35(53-7)27-39(50)32(6)44(52)30(4)18-21-43(51)54-42-28-45(55-40(20-19-33)36(42)16-14-24-46)23-22-29(3)41(56-45)25-34(47)9-2/h10-12,15,18,21,29-42,44,46-50,52H,8-9,13-14,16-17,19-20,22-28H2,1-7H3/b11-10-,15-12-,21-18-/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1

> <INCHI_KEY>
KECXAEJZVTUDAF-VEIXUPLISA-N

> <FORMULA>
C45H78O11

> <MOLECULAR_WEIGHT>
795.108

> <EXACT_MASS>
794.554413332

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
90.4678014764134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.608883063000002

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.542123072097258

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.101785412480876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0177790561657627

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
222.09450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011215 (Neomaclafungin C)

     RDKit          3D

134136  0  0  0  0  0  0  0  0999 V2000
    9.7721    0.3383    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    0.5849    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402   -0.7480    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0682   -1.3713    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.5378    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.2306   -0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0859    0.4349   -0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -0.0986   -1.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4636   -0.1303   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.2383   -3.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -0.2921   -1.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9038   -1.7737   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -1.4701   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -1.4283    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2528   -1.4332   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1565   -3.4606   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -4.3160   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011215 (Neomaclafungin C)

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       9.772   0.338   0.173  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.289   0.585   0.296  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.540  -0.748   0.377  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.068  -1.371   1.532  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.055  -0.538   0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.411   0.231  -0.576  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.086   0.435  -0.418  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.158  -0.099  -1.220  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.464  -0.130  -2.699  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.891   0.238  -3.016  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.833  -0.292  -1.928  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.904  -1.774  -2.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.663  -1.470  -0.819  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.513  -1.428   0.167  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.253  -1.433  -0.447  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.097  -2.053  -1.631  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.680  -1.387  -2.571  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.157  -3.461  -1.902  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.109  -4.316  -0.894  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.855  -4.143   0.220  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279  -4.540   1.556  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.069  -5.033  -0.086  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.395  -5.805   1.031  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.257  -4.178  -0.523  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.918  -4.778  -1.756  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.243  -3.950   0.598  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.458  -4.556   0.405  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.358  -2.452   0.805  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.479  -1.812   0.069  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.400  -1.793  -1.285  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.383  -2.393  -2.002  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.658  -0.406   0.663  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.380   0.651  -0.380  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.170   0.490  -1.002  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.615   1.996   0.218  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.364   2.929  -0.715  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.372   2.691   0.716  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.779   3.911   1.266  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.359   2.973  -0.343  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.882   4.384  -0.413  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.348   4.876   0.903  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.620   5.979   0.967  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.727   6.366  -0.107  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.029   5.454  -0.691  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.640   4.326   0.075  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.075   4.792   0.361  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.042   6.085   1.178  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.725   3.050  -0.694  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.443   1.826   0.197  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.708   1.007   0.224  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.010   0.739  -1.116  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.712  -0.208   1.042  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.962  -0.266   2.311  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.530  -0.413   2.214  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.036  -0.451   3.672  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.435  -1.546   4.292  0.00  0.00           O+0
HETATM   57  H   UNK     0      10.301   1.081   0.770  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.995  -0.671   0.598  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.116   0.406  -0.889  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.119   1.052   1.310  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.912   1.258  -0.467  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.804  -1.409  -0.452  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.737  -2.293   1.626  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.977   0.075   1.509  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.614  -1.545   0.714  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.885   1.262  -0.514  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.820   0.520  -3.313  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.316  -1.167  -3.125  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.055   1.319  -3.075  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.209  -0.270  -3.950  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.839   0.106  -2.249  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.734  -2.352  -1.137  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.838  -2.111  -2.590  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.088  -2.106  -2.752  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.461  -2.145  -0.461  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.247  -1.957  -1.733  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.620  -2.316   0.831  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.384  -3.809  -2.928  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.810  -5.168  -0.906  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.219  -3.109   0.203  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.600  -5.606   1.747  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.805  -4.421   1.632  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.787  -3.947   2.345  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.863  -5.731  -0.913  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.207  -6.314   0.780  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.797  -3.213  -0.879  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.275  -5.578  -2.181  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.049  -4.027  -2.565  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.900  -5.158  -1.471  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.788  -4.442   1.509  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.790  -5.044   1.224  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.595  -2.330   1.906  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.383  -1.944   0.685  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.407  -2.364   0.345  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.120  -2.258  -3.092  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.543  -3.453  -1.861  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.388  -1.898  -1.908  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.989  -0.228   1.515  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.689  -0.237   1.017  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.169   0.508  -1.171  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.437   0.164  -0.458  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.279   1.874   1.105  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.806   3.781  -0.151  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.223   2.352  -1.114  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.737   3.365  -1.497  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.943   2.108   1.567  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.327   3.752   2.090  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.799   2.757  -1.362  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.463   2.336  -0.167  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.166   4.477  -1.228  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.764   5.017  -0.685  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.535   4.357   1.838  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.712   6.617   1.863  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.695   7.429  -0.410  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.189   5.572  -1.772  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.109   4.244   1.042  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.580   5.067  -0.595  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.632   4.068   0.954  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.643   6.923   0.552  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.109   6.327   1.384  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.445   5.925   2.076  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.032   3.117  -1.514  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.709   2.960  -1.173  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.349   1.266  -0.331  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.173   2.249   1.161  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.539   1.708   0.553  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.820  -0.339   1.368  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.288  -1.177   2.907  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.230   0.569   3.021  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.739  -1.440   1.841  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.076   0.364   1.707  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.125  -0.558   3.707  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.759   0.498   4.165  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.991  -1.828   5.061  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5   62                                             
CONECT    4    3   63                                                       
CONECT    5    3    6   64   65                                             
CONECT    6    5    7   11   66                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13   51                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12    6   71                                             
CONECT   12   11   72   73   74                                             
CONECT   13    8   14   75   76                                             
CONECT   14   13   15   52   77                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   78                                                  
CONECT   19   18   20   79                                                  
CONECT   20   19   21   22   80                                             
CONECT   21   20   81   82   83                                             
CONECT   22   20   23   24   84                                             
CONECT   23   22   85                                                       
CONECT   24   22   25   26   86                                             
CONECT   25   24   87   88   89                                             
CONECT   26   24   27   28   90                                             
CONECT   27   26   91                                                       
CONECT   28   26   29   92   93                                             
CONECT   29   28   30   32   94                                             
CONECT   30   29   31                                                       
CONECT   31   30   95   96   97                                             
CONECT   32   29   33   98   99                                             
CONECT   33   32   34   35  100                                             
CONECT   34   33  101                                                       
CONECT   35   33   36   37  102                                             
CONECT   36   35  103  104  105                                             
CONECT   37   35   38   39  106                                             
CONECT   38   37  107                                                       
CONECT   39   37   40  108  109                                             
CONECT   40   39   41  110  111                                             
CONECT   41   40   42  112                                                  
CONECT   42   41   43  113                                                  
CONECT   43   42   44  114                                                  
CONECT   44   43   45  115                                                  
CONECT   45   44   46   48  116                                             
CONECT   46   45   47  117  118                                             
CONECT   47   46  119  120  121                                             
CONECT   48   45   49  122  123                                             
CONECT   49   48   50  124  125                                             
CONECT   50   49   51   52  126                                             
CONECT   51   50    8                                                       
CONECT   52   50   53   14  127                                             
CONECT   53   52   54  128  129                                             
CONECT   54   53   55  130  131                                             
CONECT   55   54   56  132  133                                             
CONECT   56   55  134                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   53                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   56                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  272    0
END
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3D PDB for NP0011215 (Neomaclafungin C)

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SMILES for NP0011215 (Neomaclafungin C)
[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])O[C@@]3(O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[C@]1([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H]
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INCHI for NP0011215 (Neomaclafungin C)
InChI=1S/C45H78O11/c1-8-33-15-12-10-11-13-17-37(48)31(5)38(49)26-35(53-7)27-39(50)32(6)44(52)30(4)18-21-43(51)54-42-28-45(55-40(20-19-33)36(42)16-14-24-46)23-22-29(3)41(56-45)25-34(47)9-2/h10-12,15,18,21,29-42,44,46-50,52H,8-9,13-14,16-17,19-20,22-28H2,1-7H3/b11-10-,15-12-,21-18-/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H78O11
Average Mass795.1080 Da
Monoisotopic Mass794.55441 Da
IUPAC Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
Traditional Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
CAS Registry NumberNot Available
SMILES
CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)\C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)CC\C=C/C=C\[C@H](CC)CC[C@H](O2)[C@H]1CCCO)OC
InChI Identifier
InChI=1S/C45H78O11/c1-8-33-15-12-10-11-13-17-37(48)31(5)38(49)26-35(53-7)27-39(50)32(6)44(52)30(4)18-21-43(51)54-42-28-45(55-40(20-19-33)36(42)16-14-24-46)23-22-29(3)41(56-45)25-34(47)9-2/h10-12,15,18,21,29-42,44,46-50,52H,8-9,13-14,16-17,19-20,22-28H2,1-7H3/b11-10-,15-12-,21-18-/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
InChI KeyKECXAEJZVTUDAF-VEIXUPLISA-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
ActinoalloteichusNPAtlas
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
logP4.45ALOGPS
logP5.61ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.1ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity222.09 m³·mol⁻¹ChemAxon
Polarizability90.47 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016498  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438254  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References