Np mrd loader

Showing NP-Card for Caylobolide B (NP0009432)

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Record Information
Version2.0
Created at2020-12-09 06:49:05 UTC
Updated at2021-07-15 17:03:15 UTC
NP-MRD IDNP0009432
Secondary Accession NumbersNone
Natural Product Identification
Common NameCaylobolide B
Provided ByNPAtlasNPAtlas Logo
Description Caylobolide B is found in Phormidium sp. Caylobolide B was first documented in 2010 (PMID: 20806908).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009432 (Caylobolide B)


  Mrv1652307012120323D          

133133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009432 (Caylobolide B)

     RDKit          3D

133133  0  0  0  0  0  0  0  0999 V2000
    9.9152    0.2839   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842    0.0774   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -1.1528   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -1.5724   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009432 (Caylobolide B)


  Mrv1652307012120323D          

133133  0  0  0  0            999 V2000
    9.9152    0.2839   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1024   -3.6799    0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4708   -0.6386   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009432

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+/m1/s1

> <INCHI_KEY>
XCMPEWXFVPCAPO-UXYLLPALSA-N

> <FORMULA>
C42H80O11

> <MOLECULAR_WEIGHT>
761.091

> <EXACT_MASS>
760.570063396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
89.99351343393262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,8S,10R,14S,18R,22R,26S,28S,30S,34S,36S)-36-[(2R)-hexan-2-yl]-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.271831489333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784685928117955

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38436861407585

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9738416202859607

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999998

> <JCHEM_REFRACTIVITY>
210.38290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,8S,10R,14S,18R,22R,26S,28S,30S,34S,36S)-36-[(2R)-hexan-2-yl]-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009432 (Caylobolide B)

     RDKit          3D

133133  0  0  0  0  0  0  0  0999 V2000
    9.9152    0.2839   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842    0.0774   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -1.1528   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -1.5724   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -0.7231    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6381    0.5638    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009432 (Caylobolide B)

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       9.915   0.284  -2.079  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.984   0.077  -0.855  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.159  -1.153  -1.055  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.232  -1.572  -0.001  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.134  -0.723   0.453  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.638   0.564   1.053  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.097  -0.388  -0.600  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.067   0.493   0.117  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.988   1.881  -0.436  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.787   2.081  -1.127  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.986   2.923   0.691  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.063   4.072   0.373  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.966   4.254   1.372  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.688   5.723   1.658  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.645   5.785   2.571  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.292   6.484   0.428  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.144   6.989   0.509  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.236   8.282  -0.014  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.072   6.123  -0.323  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.409   6.823  -0.391  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.832   6.938  -1.731  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.446   5.997   0.341  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.176   5.106  -0.611  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.729   3.868   0.034  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.240   3.796  -0.044  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.800   3.500   1.198  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.724   2.846  -1.101  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.609   1.405  -0.717  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.934   0.678  -0.716  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.923  -0.491   0.263  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.349  -0.103   1.483  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.186  -1.655  -0.341  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.170  -2.177   0.652  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.102  -3.680   0.606  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.468  -4.165  -0.680  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.480  -4.174  -1.648  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.905  -5.552  -0.471  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.459  -5.561  -0.939  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.569  -4.791  -0.008  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.800  -5.749   0.875  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.185  -7.077   0.646  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.327  -5.549   0.591  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.348  -4.931   1.800  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.018  -5.962   2.487  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.337  -3.849   1.363  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.606  -4.578   0.921  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.560  -3.559   0.275  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.368  -4.311  -0.688  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.731  -5.736  -0.392  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.765  -3.716  -1.801  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.432  -2.314  -2.130  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.167  -2.191  -3.392  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.434  -1.392  -1.194  0.00  0.00           O+0
HETATM   54  H   UNK     0      10.646   1.083  -1.848  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.471  -0.639  -2.289  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.281   0.519  -2.966  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.376   1.031  -0.835  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.639   0.093   0.009  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.653  -1.012  -2.053  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.922  -1.996  -1.167  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.889  -1.733   0.933  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.874  -2.651  -0.149  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.596  -1.253   1.275  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.715   0.544   1.324  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.077   0.807   2.003  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.471   1.444   0.404  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.642   0.348  -1.268  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.247   0.570   1.200  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.040   0.054   0.033  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.791   2.086  -1.175  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.909   2.466  -2.018  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.737   2.438   1.647  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.017   3.319   0.750  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.640   5.032   0.248  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.567   3.926  -0.630  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.011   3.778   1.026  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.225   3.777   2.317  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.585   6.151   2.158  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.960   5.772   3.513  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.479   5.936  -0.507  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.933   7.409   0.386  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.478   7.053   1.569  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.245   8.184  -0.993  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.157   5.095   0.089  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.641   6.113  -1.352  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.353   7.864   0.027  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.645   7.505  -1.698  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.947   5.343   1.099  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.192   6.631   0.875  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.022   5.657  -1.092  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.489   4.828  -1.433  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.431   3.803   1.113  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.313   2.932  -0.440  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.588   4.814  -0.336  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.369   2.708   1.100  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.118   3.050  -2.026  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.779   3.113  -1.363  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.962   0.867  -1.460  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.167   1.275   0.283  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.131   0.251  -1.726  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.761   1.365  -0.443  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.969  -0.791   0.421  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.100   0.214   2.053  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.873  -2.482  -0.601  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.680  -1.319  -1.268  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.441  -1.872   1.674  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.146  -1.808   0.359  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.457  -4.008   1.464  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.124  -4.064   0.693  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.682  -3.438  -0.957  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.957  -5.061  -1.603  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.918  -5.854   0.608  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.462  -6.282  -1.099  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.138  -6.627  -0.968  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.456  -5.092  -1.941  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.133  -4.071   0.630  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.884  -4.149  -0.624  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.019  -5.530   1.948  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.003  -7.581   1.477  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.112  -6.539   0.347  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.169  -4.914  -0.315  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.424  -4.515   2.478  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.348  -6.597   1.791  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.538  -3.142   2.192  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.925  -3.279   0.518  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.299  -5.263   0.103  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.072  -5.087   1.775  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.893  -2.802  -0.167  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.204  -3.188   1.088  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.776  -5.867  -0.738  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.720  -5.876   0.707  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.040  -6.435  -0.913  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.372  -4.301  -2.517  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6    7   63                                             
CONECT    6    5   64   65   66                                             
CONECT    7    5    8   53   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   11   70                                             
CONECT   10    9   71                                                       
CONECT   11    9   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   16   78                                             
CONECT   15   14   79                                                       
CONECT   16   14   17   80   81                                             
CONECT   17   16   18   19   82                                             
CONECT   18   17   83                                                       
CONECT   19   17   20   84   85                                             
CONECT   20   19   21   22   86                                             
CONECT   21   20   87                                                       
CONECT   22   20   23   88   89                                             
CONECT   23   22   24   90   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   27   94                                             
CONECT   26   25   95                                                       
CONECT   27   25   28   96   97                                             
CONECT   28   27   29   98   99                                             
CONECT   29   28   30  100  101                                             
CONECT   30   29   31   32  102                                             
CONECT   31   30  103                                                       
CONECT   32   30   33  104  105                                             
CONECT   33   32   34  106  107                                             
CONECT   34   33   35  108  109                                             
CONECT   35   34   36   37  110                                             
CONECT   36   35  111                                                       
CONECT   37   35   38  112  113                                             
CONECT   38   37   39  114  115                                             
CONECT   39   38   40  116  117                                             
CONECT   40   39   41   42  118                                             
CONECT   41   40  119                                                       
CONECT   42   40   43  120  121                                             
CONECT   43   42   44   45  122                                             
CONECT   44   43  123                                                       
CONECT   45   43   46  124  125                                             
CONECT   46   45   47  126  127                                             
CONECT   47   46   48  128  129                                             
CONECT   48   47   49   50                                                  
CONECT   49   48  130  131  132                                             
CONECT   50   48   51  133                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    7                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   39                                                            
CONECT  118   40                                                            
CONECT  119   41                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   43                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   45                                                            
CONECT  126   46                                                            
CONECT  127   46                                                            
CONECT  128   47                                                            
CONECT  129   47                                                            
CONECT  130   49                                                            
CONECT  131   49                                                            
CONECT  132   49                                                            
CONECT  133   50                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  266    0
END
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3D PDB for NP0009432 (Caylobolide B)

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SMILES for NP0009432 (Caylobolide B)
[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])\C(=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0009432 (Caylobolide B)
InChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC42H80O11
Average Mass761.0910 Da
Monoisotopic Mass760.57006 Da
IUPAC Name(3Z,8S,10R,14S,18R,22R,26S,28S,30S,34S,36S)-36-[(2R)-hexan-2-yl]-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
Traditional Name(3Z,8S,10R,14S,18R,22R,26S,28S,30S,34S,36S)-36-[(2R)-hexan-2-yl]-8,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-1-oxacyclohexatriacont-3-en-2-one
CAS Registry NumberNot Available
SMILES
CCCCC(C)C1CC(O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCCC(C)=CC(=O)O1
InChI Identifier
InChI=1S/C42H80O11/c1-4-5-13-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-19-34(45)17-8-15-32(43)14-7-16-33(44)18-9-21-36(47)26-35(46)20-6-12-30(2)25-42(52)53-41/h25,31-41,43-51H,4-24,26-29H2,1-3H3/b30-25-/t31?,32?,33?,34?,35-,36+,37-,38-,39?,40-,41?/m0/s1
InChI KeyXCMPEWXFVPCAPO-UXYLLPALSA-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
Phormidium sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.05ALOGPS
logP4.27ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.38ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area208.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity210.38 m³·mol⁻¹ChemAxon
Polarizability89.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Salvador LA, Paul VJ, Luesch H: Caylobolide B, a macrolactone from symplostatin 1-producing marine cyanobacteria Phormidium spp. from Florida. J Nat Prod. 2010 Sep 24;73(9):1606-9. doi: 10.1021/np100467d. [PubMed:20806908  ]