NP-MRD: Showing NP-Card for Sporolide B (NP0005893)

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Record Information

Version

2.0

Created at

2020-12-09 03:01:12 UTC

Updated at

2021-07-15 16:53:16 UTC

NP-MRD ID

NP0005893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sporolide B

Provided By

NPAtlas

Description

Sporolide B is found in Salinispora tropica. Based on a literature review very few articles have been published on (1S,3S,7R,8R,12R,17R,18S,19R,21R,26R)-15-chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,25-tetraoxaheptacyclo[11.8.2.2³,⁷.1⁴,¹⁸.0¹,¹⁸.0¹⁶,²².0⁷,²⁶]Hexacosa-4,13(23),14,16(22)-tetraene-6,9-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

 60 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118233D          

 60 66  0  0  0  0            999 V2000
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   -3.4788    1.3227   -1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9497    0.4130    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.3908   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    1.2595   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.0967   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.4279    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    3.8754    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.7808   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    4.3631   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    5.3044    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    3.2047    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.7165   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
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 24 25  2  0  0  0  0
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 21 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 26  3  1  0  0  0  0
 16 10  1  0  0  0  0
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  1 38  1  0  0  0  0
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 34 57  1  6  0  0  0
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 36 59  1  1  0  0  0
 37 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(Cl)C([H])=C3C([H])=C2[C@@]24O[C@]5(O[H])C(O[C@@]12[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[H])=C(C(=O)[C@]1(O[C@@]51[H])[C@@]([H])(OC([H])([H])[H])C(=O)OC([H])([H])[C@]3([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClO12/c1-7-15(29)21-18(33-2)19(31)34-6-11(26)8-3-9-14(10(25)4-8)16(30)23-13(28)5-12(27)22(9,23)37-24(32,17(7)35-23)20(21)36-21/h3-4,11-13,16,18,20,26-28,30,32H,5-6H2,1-2H3/t11-,12+,13+,16+,18-,20+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
CYXHIOKLZVVCBQ-LCCPHMJJSA-N

> <FORMULA>
C24H23ClO12

> <MOLECULAR_WEIGHT>
538.89

> <EXACT_MASS>
538.0878039

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.003178903774895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,7R,8R,12R,17R,18R,19R,21R,26R)-15-chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,25-tetraoxaheptacyclo[11.8.2.2^{3,7}.1^{4,18}.0^{1,18}.0^{16,22}.0^{7,26}]hexacosa-4,13,15,22-tetraene-6,9-dione

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-1.0678407833333337

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.64807938631493

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.740952307139317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.372675625497556

> <JCHEM_POLAR_SURFACE_AREA>
184.73999999999998

> <JCHEM_REFRACTIVITY>
119.1417

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,7R,8R,12R,17R,18R,19R,21R,26R)-15-chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,25-tetraoxaheptacyclo[11.8.2.2^{3,7}.1^{4,18}.0^{1,18}.0^{16,22}.0^{7,26}]hexacosa-4,13,15,22-tetraene-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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 24 25  2  0
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 26 27  1  6
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 30 29  1  1
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
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 26  3  1  0
 16 10  1  0
 30 17  1  0
 36 14  1  0
 34 17  1  0
 28 19  1  0
 28 26  1  0
  1 38  1  0
  1 39  1  0
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  3 41  1  1
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 16 47  1  0
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 34 57  1  6
 35 58  1  0
 36 59  1  1
 37 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.687   0.648  -1.708  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.342   0.585  -1.368  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.214  -0.117  -0.192  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.634   0.660   0.927  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.843   0.046   1.702  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.884   1.988   1.192  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.793   3.083   0.347  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.358   3.625   0.372  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.358   4.351   1.598  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.317   2.572   0.442  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.271   2.505   1.726  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.245   1.630   2.101  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -1.945   1.582   3.702  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -1.640   0.759   1.076  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.101   0.778  -0.190  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.109   1.684  -0.551  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.742  -0.291  -0.968  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.876  -1.007  -1.707  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.044  -1.819  -1.168  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.039  -3.025  -1.893  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.257  -2.150   0.231  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.687  -2.397   1.156  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.316  -2.893   2.506  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.081  -2.170   0.805  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.959  -2.671   1.525  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.377  -1.366  -0.375  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.498  -2.088  -1.556  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.418  -1.222  -1.387  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.607  -2.195   0.554  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.438  -1.146   0.069  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.648  -1.757  -0.555  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.437  -3.101  -0.900  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.897  -0.985  -1.800  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.948   0.156  -1.773  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.479   1.323  -1.278  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.740  -0.264   1.199  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.950   0.413   1.140  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.069  -0.391  -1.836  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.864   1.260  -2.617  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.225   1.097  -0.841  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.244  -0.428   0.153  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.507   3.875   0.637  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.040   2.781  -0.678  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.315   4.363  -0.447  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.227   5.304   1.443  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.063   3.205   2.524  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.302   1.716  -1.610  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.637  -3.047  -2.592  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.571  -2.344   2.901  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.026  -3.974   2.418  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.137  -2.722   3.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.465  -0.364  -2.089  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.513  -1.668   0.149  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.472  -3.277  -0.783  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.961  -0.664  -1.904  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.686  -1.637  -2.699  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.562   0.314  -2.822  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.411   1.395  -1.654  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.677  -0.747   2.203  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.515   0.231   1.934  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26   41                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   10   44                                             
CONECT    9    8   45                                                       
CONECT   10    8   11   16                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   10   47                                                  
CONECT   17   15   18   30   34                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19   48                                                       
CONECT   21   19   22   29                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   49   50   51                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27    3   28                                             
CONECT   27   26   28                                                       
CONECT   28   27   19   26   52                                             
CONECT   29   21   30                                                       
CONECT   30   29   31   36   17                                             
CONECT   31   30   32   33   53                                             
CONECT   32   31   54                                                       
CONECT   33   31   34   55   56                                             
CONECT   34   33   35   17   57                                             
CONECT   35   34   58                                                       
CONECT   36   30   37   14   59                                             
CONECT   37   36   60                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   16                                                            
CONECT   48   20                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   28                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
    4.6873    0.6484   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.5854   -1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -0.1173   -0.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6341    0.6598    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    0.0464    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    1.9876    1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    3.0826    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    3.6252    0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3577    4.3507    1.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.5717    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    2.5046    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    1.6298    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.5824    3.7020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.7590    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.7777   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    1.6835   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.2905   -0.9678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8763   -1.0072   -1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -1.8193   -1.1676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0387   -3.0254   -1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -2.1497    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -2.3969    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.8929    2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -2.1701    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -2.6714    1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.3661   -0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4980   -2.0882   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -1.2224   -1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6067   -2.1953    0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.1458    0.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6478   -1.7565   -0.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4374   -3.1012   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -0.9847   -1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.1556   -1.7731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4788    1.3227   -1.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.2638    1.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9497    0.4130    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695   -0.3908   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    1.2595   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.0967   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.4279    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    3.8754    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.7808   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    4.3631   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    5.3044    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    3.2047    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.7165   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -3.0466   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -2.3444    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -3.9735    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.7222    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.3639   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -1.6678    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -3.2771   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.6637   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.6371   -2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.3136   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    1.3950   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.7472    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145    0.2312    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 21 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 26  3  1  0
 16 10  1  0
 30 17  1  0
 36 14  1  0
 34 17  1  0
 28 19  1  0
 28 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  1
  7 42  1  0
  7 43  1  0
  8 44  1  6
  9 45  1  0
 11 46  1  0
 16 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 28 52  1  6
 31 53  1  1
 32 54  1  0
 33 55  1  0
 33 56  1  0
 34 57  1  6
 35 58  1  0
 36 59  1  1
 37 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Sporolide a	MeSH

Chemical Formula

C₂₄H₂₃ClO₁₂

Average Mass

538.8900 Da

Monoisotopic Mass

538.08780 Da

IUPAC Name

(1R,3S,7R,8R,12R,17R,18R,19R,21R,26R)-15-chloro-3,12,17,19,21-pentahydroxy-8-methoxy-5-methyl-2,10,24,25-tetraoxaheptacyclo[11.8.2.2^{3,7}.1^{4,18}.0^{1,18}.0^{16,22}.0^{7,26}]hexacosa-4,13,15,22-tetraene-6,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C(=O)OC[C@H](O)C2=CC(Cl)=C3[C@@H](O)[C@@]45OC6=C(C)C(=O)[C@]11O[C@H]1[C@]6(O)O[C@@]4([C@H](O)C[C@H]5O)C3=C2

InChI Identifier

InChI=1S/C24H23ClO12/c1-7-15(29)21-18(33-2)19(31)34-6-11(26)8-3-9-14(10(25)4-8)16(30)23-13(28)5-12(27)22(9,23)37-24(32,17(7)35-23)20(21)36-21/h3-4,11-13,16,18,20,26-28,30,32H,5-6H2,1-2H3/t11-,12+,13+,16+,18-,20+,21-,22-,23-,24+/m0/s1

InChI Key

CYXHIOKLZVVCBQ-LCCPHMJJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salinispora tropica	NPAtlas	15957933

Species Where Detected

Species Name	Source	Reference
Cytospora sp. XZ014	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.04	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	119.14 m³·mol⁻¹	ChemAxon
Polarizability	49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007130

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76900362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sporolide B (NP0005893)

MOL for NP0005893 (Sporolide B)

3D MOL for NP0005893 (Sporolide B)

3D SDF for NP0005893 (Sporolide B)

3D-SDF for NP0005893 (Sporolide B)

PDB for NP0005893 (Sporolide B)

3D PDB for NP0005893 (Sporolide B)

SMILES for NP0005893 (Sporolide B)

INCHI for NP0005893 (Sporolide B)

Structure for NP0005893 (Sporolide B)

3D Structure for NP0005893 (Sporolide B)