NP-MRD: Showing NP-Card for chlorosulfolipid (NP0025523)

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Record Information

Version

1.0

Created at

2021-06-19 17:37:34 UTC

Updated at

2021-06-29 23:50:32 UTC

NP-MRD ID

NP0025523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chlorosulfolipid

Provided By

JEOL Database JEOL Logo

Description

chlorosulfolipid is found in hepatopancreas of mussels and Mytilus galloprovincialis. It was first documented in 2013 (PMID: 23929596). Based on a literature review a small amount of articles have been published on Mytilipin A (PMID: 24494597) (PMID: 24400674).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119373D          

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     RDKit          3D

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 16 36  1  6  0  0  0
 12 14  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
  4 31  1  1  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
  4  6  1  0  0  0  0
  8  7  1  1  0  0  0
 24 25  2  0  0  0  0
  8  9  2  0  0  0  0
 16 18  1  0  0  0  0
  8 10  2  0  0  0  0
 25 26  1  0  0  0  0
  8 11  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)O[C@]([H])([C@]([H])(Cl)[C@]([H])(Cl)C([H])([H])[H])[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H24Cl6O4S/c1-10(17)12(19)15(25-26(22,23)24)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15H,2-6,8H2,1H3,(H,22,23,24)/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
MRHBLGIXICCSSZ-DBHKVRRXSA-N

> <FORMULA>
C15H24Cl6O4S

> <MOLECULAR_WEIGHT>
513.11

> <EXACT_MASS>
509.9526466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70730383874727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S,6S,7R,14E)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
7.134220174333332

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4424786307999726

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.46369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6S,7R,14E)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    5.4555   -2.4903   -3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   -2.6349   -2.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7617   -3.1210   -2.6500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.3847   -1.6055 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6253    0.0615   -2.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -1.0769   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8637   -2.2531   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.9238   -1.1655 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.8933   -3.7483   -2.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.8917   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -3.9246    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.1092   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0559   -0.4261    1.4070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.6560    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.9820    1.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.1642   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1091    2.4557   -2.0370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.6289   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.8237   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    2.1873   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    2.3727   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    2.8553   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    1.7546   -2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.2359   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.0551   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.6217    0.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.7668   -4.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.1711   -3.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -3.4502   -4.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.4877   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.5701   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.8296   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -4.7328   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.9421   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.1314    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.3593   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.8743   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    2.5651   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9009   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.6155   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.3951   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    3.1110   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    3.1249   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.4434   -3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    3.6537   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.3105   -3.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    2.1708   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.9394   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    1.9671   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.8525   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 30  1  1
 18 19  1  0
  4  5  1  0
  6 12  1  0
  6 32  1  6
 19 20  1  0
 12 34  1  6
  2  4  1  0
 14 35  1  1
 20 21  1  0
 16 36  1  6
 12 14  1  0
  2  3  1  0
 21 22  1  0
  4 31  1  1
  1  2  1  0
  6  7  1  0
 22 23  1  0
 14 15  1  0
 14 16  1  0
 12 13  1  0
 23 24  1  0
 16 17  1  0
  4  6  1  0
  8  7  1  1
 24 25  2  0
  8  9  2  0
 16 18  1  0
  8 10  2  0
 25 26  1  0
  8 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 11 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.455  -2.490  -3.915  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.033  -2.635  -2.509  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       7.762  -3.121  -2.650  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       5.892  -1.385  -1.605  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       6.625   0.062  -2.392  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       4.420  -1.077  -1.187  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.864  -2.253  -0.578  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.511  -2.924  -1.165  0.00  0.00           S+0
HETATM    9  O   UNK     0       2.893  -3.748  -2.286  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.508  -1.892  -1.272  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.085  -3.925   0.016  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.319   0.109  -0.171  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       5.056  -0.426   1.407  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       2.882   0.656   0.068  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       2.914   1.982   1.310  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       2.166   1.164  -1.215  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       3.109   2.456  -2.037  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       0.720   1.629  -0.957  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.088   1.824  -2.246  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.543   2.187  -1.935  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.355   2.373  -3.219  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.792   2.855  -2.986  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.798   1.755  -2.628  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.670   1.236  -1.228  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.494  -0.055  -0.931  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -4.349  -0.622   0.679  0.00  0.00          Cl+0
HETATM   27  H   UNK     0       6.012  -1.767  -4.520  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.410  -2.171  -3.891  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.490  -3.450  -4.443  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.556  -3.488  -2.018  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.483  -1.570  -0.702  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.866  -0.830  -2.097  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.634  -4.733  -0.041  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.947   0.942  -0.495  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.273  -0.131   0.525  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.123   0.359  -1.949  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.213   0.874  -0.342  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.708   2.565  -0.386  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.062   0.901  -2.838  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.358   2.615  -2.858  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.978   1.395  -1.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.571   3.111  -1.345  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.847   3.125  -3.837  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.359   1.443  -3.801  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.809   3.654  -2.234  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.138   3.311  -3.924  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.808   2.171  -2.729  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.726   0.939  -3.359  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.739   1.967  -0.425  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.420  -0.853  -1.660  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2   30    4    3    1                                             
CONECT    3    2                                                            
CONECT    4    5    2   31    6                                             
CONECT    5    4                                                            
CONECT    6   12   32    7    4                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   33                                                       
CONECT   12    6   34   14   13                                             
CONECT   13   12                                                            
CONECT   14   35   12   15   16                                             
CONECT   15   14                                                            
CONECT   16   36   14   17   18                                             
CONECT   17   16                                                            
CONECT   18   19   16   37   38                                             
CONECT   19   18   20   39   40                                             
CONECT   20   19   21   41   42                                             
CONECT   21   20   22   43   44                                             
CONECT   22   21   23   45   46                                             
CONECT   23   22   24   47   48                                             
CONECT   24   23   25   49                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

RDKit          3D

50 49  0  0  0  0  0  0  0  0999 V2000
    5.4555   -2.4903   -3.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   -2.6349   -2.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7617   -3.1210   -2.6500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -1.3847   -1.6055 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6253    0.0615   -2.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -1.0769   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8637   -2.2531   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.9238   -1.1655 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.8933   -3.7483   -2.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.8917   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -3.9246    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.1092   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0559   -0.4261    1.4070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.6560    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.9820    1.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.1642   -1.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1091    2.4557   -2.0370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    1.6289   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.8237   -2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    2.1873   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    2.3727   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    2.8553   -2.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    1.7546   -2.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.2359   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.0551   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.6217    0.6785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.7668   -4.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.1711   -3.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -3.4502   -4.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.4877   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.5701   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.8296   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -4.7328   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473    0.9421   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.1314    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.3593   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.8743   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    2.5651   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.9009   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.6155   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.3951   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    3.1110   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    3.1249   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.4434   -3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    3.6537   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.3105   -3.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    2.1708   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.9394   -3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    1.9671   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.8525   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 30  1  1
 18 19  1  0
  4  5  1  0
  6 12  1  0
  6 32  1  6
 19 20  1  0
 12 34  1  6
  2  4  1  0
 14 35  1  1
 20 21  1  0
 16 36  1  6
 12 14  1  0
  2  3  1  0
 21 22  1  0
  4 31  1  1
  1  2  1  0
  6  7  1  0
 22 23  1  0
 14 15  1  0
 14 16  1  0
 12 13  1  0
 23 24  1  0
 16 17  1  0
  4  6  1  0
  8  7  1  1
 24 25  2  0
  8  9  2  0
 16 18  1  0
  8 10  2  0
 25 26  1  0
  8 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 11 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄Cl₆O₄S

Average Mass

513.1100 Da

Monoisotopic Mass

509.95265 Da

IUPAC Name

{[(2R,3S,4R,5S,6S,7R,14E)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl]oxy}sulfonic acid

Traditional Name

[(2R,3S,4R,5S,6S,7R,14E)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[S](=O)(=O)O[C@]([H])([C@]([H])(Cl)[C@]([H])(Cl)C([H])([H])[H])[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])Cl

InChI Identifier

InChI=1S/C15H24Cl6O4S/c1-10(17)12(19)15(25-26(22,23)24)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15H,2-6,8H2,1H3,(H,22,23,24)/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1

InChI Key

MRHBLGIXICCSSZ-DBHKVRRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
hepatopancreas of mussels	JEOL database	Ciminiello, P., et al, J. Org. Chem. 66, 578 (2001)
Mytilus galloprovincialis	LOTUS Database	35616633

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	4.06	ALOGPS
logP	7.13	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8544619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10369173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chung WJ, Carlson JS, Vanderwal CD: General approach to the synthesis of the chlorosulfolipids danicalipin A, mytilipin A, and malhamensilipin A in enantioenriched form. J Org Chem. 2014 Mar 7;79(5):2226-41. doi: 10.1021/jo5000829. Epub 2014 Feb 13. [PubMed:24494597 ]
Chung WJ, Vanderwal CD: Approaches to the chemical synthesis of the chlorosulfolipids. Acc Chem Res. 2014 Feb 18;47(2):718-28. doi: 10.1021/ar400246w. Epub 2014 Jan 8. [PubMed:24400674 ]
Chung WJ, Carlson JS, Bedke DK, Vanderwal CD: A synthesis of the chlorosulfolipid mytilipin A via a longest linear sequence of seven steps. Angew Chem Int Ed Engl. 2013 Sep 16;52(38):10052-5. doi: 10.1002/anie.201304565. Epub 2013 Aug 8. [PubMed:23929596 ]
Ciminiello, P., et al. (2001). Ciminiello, P., et al, J. Org. Chem. 66, 578 (2001). J. Org. Chem..

Showing NP-Card for chlorosulfolipid (NP0025523)

MOL for NP0025523 (chlorosulfolipid)

3D MOL for NP0025523 (chlorosulfolipid)

3D SDF for NP0025523 (chlorosulfolipid)

3D-SDF for NP0025523 (chlorosulfolipid)

PDB for NP0025523 (chlorosulfolipid)

3D PDB for NP0025523 (chlorosulfolipid)

SMILES for NP0025523 (chlorosulfolipid)

INCHI for NP0025523 (chlorosulfolipid)

Structure for NP0025523 (chlorosulfolipid)

3D Structure for NP0025523 (chlorosulfolipid)