NP-MRD: Showing NP-Card for Spinosulfate A (NP0005731)

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Record Information

Version

1.0

Created at

2020-12-09 02:53:55 UTC

Updated at

2021-07-15 16:52:49 UTC

NP-MRD ID

NP0005731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spinosulfate A

Provided By

NPAtlas

Description

Spinosulfate A is found in bacterium. It was first documented in 2004 (PMID: 15745117). Based on a literature review very few articles have been published on Spinosulfate A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

100101  0  0  0  0            999 V2000
   11.7254   -2.0178   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984   -1.8779   -0.7166 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1925   -0.6044   -0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4475   -0.3737    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916   -1.5034    0.8192 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7234   -1.2582    2.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9546    0.0149    2.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9769   -0.0714    0.8765 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1610    1.1960    0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3609    1.4938    1.9734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5663    2.7380    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    3.9455    2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    5.1551    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    6.3338    2.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.1618    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5684    1.5775   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3020   -0.6642   -0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3864    0.1335    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118043D          

100101  0  0  0  0            999 V2000
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 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 42 48  2  0  0  0  0
 18 11  1  0  0  0  0
 48 33  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 12 70  1  0  0  0  0
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 15 72  1  0  0  0  0
 17 73  1  0  0  0  0
 22 74  1  6  0  0  0
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 30 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 34 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  0  0  0  0
 47 99  1  0  0  0  0
 48100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2=C([H])C(O[S](=O)(=O)O[H])=C([H])C(O[S](=O)(=O)O[H])=C2[H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O12S2/c1-3-5-6-7-8-9-12-15-19-27-23-28(35)24-32(36)33(27)34(37)44-29(17-4-2)20-16-13-10-11-14-18-26-21-30(45-47(38,39)40)25-31(22-26)46-48(41,42)43/h21-25,29,35-36H,3-20H2,1-2H3,(H,38,39,40)(H,41,42,43)/t29-/m1/s1

> <INCHI_KEY>
ZXOKOJPNQMQCSF-UHFFFAOYSA-N

> <FORMULA>
C34H52O12S2

> <MOLECULAR_WEIGHT>
716.9

> <EXACT_MASS>
716.290019462

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.6234092915894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[(8R)-8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
11.040586571999999

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9536110733068925

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.646791725629691

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004071678104482

> <JCHEM_POLAR_SURFACE_AREA>
193.95999999999995

> <JCHEM_REFRACTIVITY>
182.9581

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(8R)-8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
   11.7254   -2.0178   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984   -1.8779   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -0.6044   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475   -0.3737    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916   -1.5034    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -1.2582    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546    0.0149    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.0714    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.1960    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.4938    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.7380    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    3.9455    2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    5.1551    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    6.3338    2.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.1618    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    3.9852    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    3.9663    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.7592    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.5397    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    0.3960    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    1.5775   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.3243   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1561    0.4047   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.8500   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -0.6079   -4.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.1587    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.8349    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -0.6642   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -1.8337   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -2.0187    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -3.1607    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0432   -2.9182   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -1.7068    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5029   -0.4754   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2266    0.6141    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    1.8525   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8573    3.0417   -2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851    0.9541   -2.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285    0.4790    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -0.7519    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5359   -0.9175    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1109   -1.2641    1.8954 S   0  0  2  0  0  6  0  0  0  0  0  0
  -12.0493   -1.8202    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9290   -0.0101    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8116   -2.4204    2.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8071   -1.8299    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359   -1.8153   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5166   -1.2434   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677   -3.0052   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -2.7807   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -1.9024    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8521    0.2592   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -0.7093   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780   -0.2997    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.6096    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -2.4304    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -1.6720   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -1.2617    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -2.1415    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    0.1335    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    0.9049    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -0.9715    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -0.1705   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    2.0218    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    1.2397   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7572    0.6506    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    3.9592    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.4015    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    6.1115    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    4.8121    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7724    1.2826   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.6753   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4052   -1.5438   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.4335   -4.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9699    0.2128   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -1.7897   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -2.7395   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -1.0699    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -2.2079    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -4.1287    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470   -3.1962    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775   -3.7543   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.8555   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -0.3296   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2906    0.7854   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913    1.3414    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1816   -2.5963    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0250   -2.8000    1.4572 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  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 29 30  1  0
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 31 32  1  0
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 35 36  1  0
 37 36  1  1
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 37 40  1  0
 35 41  2  0
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 44 43  1  1
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 44 46  2  0
 44 47  1  0
 42 48  2  0
 18 11  1  0
 48 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
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  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 12 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 22 74  1  6
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
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 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 34 96  1  0
 40 97  1  0
 41 98  1  0
 47 99  1  0
 48100  1  0
M  END

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      11.725  -2.018  -2.051  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.998  -1.878  -0.717  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.193  -0.604  -0.706  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.447  -0.374   0.579  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.492  -1.503   0.819  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.723  -1.258   2.114  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.955   0.015   2.031  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.977  -0.071   0.877  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.161   1.196   0.752  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.361   1.494   1.973  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.566   2.738   1.761  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.080   3.946   2.271  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.450   5.155   2.109  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.975   6.334   2.622  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.262   5.162   1.410  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.748   3.985   0.905  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.555   3.966   0.200  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.386   2.759   1.070  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.788   1.540   0.539  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.283   0.396   0.637  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.568   1.577  -0.142  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.016   0.324  -0.674  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.156   0.405  -2.107  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.549  -0.850  -2.840  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.746  -0.608  -4.319  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.134   0.159   0.281  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.184  -0.835   0.252  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.302  -0.664  -0.743  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.282  -1.834  -0.700  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.919  -2.019   0.635  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.901  -3.161   0.655  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.043  -2.918  -0.288  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.788  -1.707   0.112  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.503  -0.475  -0.406  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.227   0.614   0.014  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.920   1.853  -0.526  0.00  0.00           O+0
HETATM   37  S   UNK     0      -8.752   2.313  -1.932  0.00  0.00           S+0
HETATM   38  O   UNK     0      -9.912   3.181  -1.510  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.857   3.042  -2.881  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.385   0.954  -2.701  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.229   0.479   0.945  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.535  -0.752   1.482  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.536  -0.918   2.419  0.00  0.00           O+0
HETATM   44  S   UNK     0     -12.111  -1.264   1.895  0.00  0.00           S+0
HETATM   45  O   UNK     0     -12.049  -1.820   0.514  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.929  -0.010   1.987  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.812  -2.420   2.915  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.807  -1.830   1.056  0.00  0.00           C+0
HETATM   49  H   UNK     0      11.036  -1.815  -2.897  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.517  -1.243  -2.091  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.168  -3.005  -2.174  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.338  -2.781  -0.604  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.753  -1.902   0.081  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.852   0.259  -0.958  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.414  -0.709  -1.515  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.178  -0.300   1.430  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.927   0.610   0.485  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.127  -2.430   0.940  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.854  -1.672  -0.045  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.462  -1.262   2.947  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.073  -2.142   2.259  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.386   0.134   3.002  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.574   0.905   1.960  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.379  -0.972   1.021  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.515  -0.171  -0.093  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.948   2.022   0.702  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.653   1.240  -0.198  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.083   1.705   2.818  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.757   0.651   2.360  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.013   3.959   2.824  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.822   6.402   3.132  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.741   6.112   1.267  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.021   4.812   0.031  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.712  -0.519  -0.435  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.772   1.283  -2.473  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.862   0.675  -2.563  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.265  -1.460  -2.338  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.405  -1.544  -2.849  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.213  -0.434  -4.836  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.165  -1.563  -4.740  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.489   0.180  -4.516  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.672   0.183   1.357  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.702   1.182   0.368  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.720  -0.772   1.265  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.826  -1.904   0.273  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.085  -0.379  -1.743  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.970   0.213  -0.351  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.939  -1.790  -1.562  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.608  -2.740  -0.853  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.380  -1.070   0.936  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.093  -2.208   1.372  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.412  -4.129   0.448  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.347  -3.196   1.689  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.777  -3.754  -0.267  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.657  -2.856  -1.330  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.728  -0.330  -1.138  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.291   0.785  -2.321  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.791   1.341   1.270  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.182  -2.596   3.670  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.025  -2.800   1.457  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13   70                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   71                                                       
CONECT   15   13   16   72                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   73                                                       
CONECT   18   16   19   11                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   25   77   78                                             
CONECT   25   24   79   80   81                                             
CONECT   26   22   27   82   83                                             
CONECT   27   26   28   84   85                                             
CONECT   28   27   29   86   87                                             
CONECT   29   28   30   88   89                                             
CONECT   30   29   31   90   91                                             
CONECT   31   30   32   92   93                                             
CONECT   32   31   33   94   95                                             
CONECT   33   32   34   48                                                  
CONECT   34   33   35   96                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   97                                                       
CONECT   41   35   42   98                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   99                                                       
CONECT   48   42   33  100                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   17                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  202    0
END

RDKit          3D

100101  0  0  0  0  0  0  0  0999 V2000
   11.7254   -2.0178   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984   -1.8779   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925   -0.6044   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475   -0.3737    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916   -1.5034    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -1.2582    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546    0.0149    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769   -0.0714    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    1.1960    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.4938    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.7380    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    3.9455    2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    5.1551    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    6.3338    2.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.1618    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    3.9852    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    3.9663    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    2.7592    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.5397    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    0.3960    0.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    1.5775   -0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.3243   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1561    0.4047   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.8500   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -0.6079   -4.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.1587    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.8349    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -0.6642   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -1.8337   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -2.0187    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -3.1607    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0432   -2.9182   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881   -1.7068    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5029   -0.4754   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2266    0.6141    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    1.8525   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    2.3133   -1.9323 S   0  0  1  0  0  6  0  0  0  0  0  0
   -9.9118    3.1813   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8573    3.0417   -2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3851    0.9541   -2.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285    0.4790    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -0.7519    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5359   -0.9175    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1109   -1.2641    1.8954 S   0  0  2  0  0  6  0  0  0  0  0  0
  -12.0493   -1.8202    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9290   -0.0101    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8116   -2.4204    2.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8071   -1.8299    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359   -1.8153   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5166   -1.2434   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677   -3.0052   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3381   -2.7807   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527   -1.9024    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8521    0.2592   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -0.7093   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780   -0.2997    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.6096    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -2.4304    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -1.6720   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -1.2617    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -2.1415    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    0.1335    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745    0.9049    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -0.9715    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146   -0.1705   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    2.0218    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    1.2397   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.7053    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.6506    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    3.9592    2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.4015    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    6.1115    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    4.8121    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.5185   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    1.2826   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.6753   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.4603   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.5438   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.4335   -4.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.5632   -4.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.1804   -4.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.1829    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.1815    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.7724    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -1.9041    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.3794   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.2128   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389   -1.7897   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -2.7395   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -1.0699    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -2.2079    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -4.1287    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470   -3.1962    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775   -3.7543   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -2.8555   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -0.3296   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2906    0.7854   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913    1.3414    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1816   -2.5963    3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0250   -2.8000    1.4572 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 37 36  1  1
 37 38  2  0
 37 39  2  0
 37 40  1  0
 35 41  2  0
 41 42  1  0
 42 43  1  0
 44 43  1  1
 44 45  2  0
 44 46  2  0
 44 47  1  0
 42 48  2  0
 18 11  1  0
 48 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 12 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 22 74  1  6
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
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 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
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 32 94  1  0
 32 95  1  0
 34 96  1  0
 40 97  1  0
 41 98  1  0
 47 99  1  0
 48100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Spinosulfuric acid a	Generator
Spinosulphate a	Generator
Spinosulphuric acid a	Generator
{3-[8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulfooxy)phenyl}oxidanesulfonate	Generator
{3-[8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulphooxy)phenyl}oxidanesulphonate	Generator
{3-[8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulphooxy)phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₄H₅₂O₁₂S₂

Average Mass

716.9000 Da

Monoisotopic Mass

716.29002 Da

IUPAC Name

{3-[(8R)-8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

Traditional Name

{3-[(8R)-8-(2-decyl-4,6-dihydroxybenzoyloxy)undecyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC1=CC(O)=CC(O)=C1C(=O)OC(CCC)CCCCCCCC1=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C34H52O12S2/c1-3-5-6-7-8-9-12-15-19-27-23-28(35)24-32(36)33(27)34(37)44-29(17-4-2)20-16-13-10-11-14-18-26-21-30(45-47(38,39)40)25-31(22-26)46-48(41,42)43/h21-25,29,35-36H,3-20H2,1-2H3,(H,38,39,40)(H,41,42,43)

InChI Key

ZXOKOJPNQMQCSF-UHFFFAOYSA-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
Bacterium; sewage; soil	NPAtlas	15745117

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	2.21	ALOGPS
logP	11.04	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.96 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	182.96 m³·mol⁻¹	ChemAxon
Polarizability	77.62 Å³	ChemAxon
Number of Rings	2	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

NPA004257

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shibazaki M, Tanaka K, Nagai K, Watanabe M, Fujita S, Suzuki K, Okada G, Yamamoto T: YM-92447 (spinosulfate A), a neuraminidase inhibitor produced by an unidentified pycnidial fungus. J Antibiot (Tokyo). 2004 Dec;57(12):812-5. doi: 10.7164/antibiotics.57.812. [PubMed:15745117 ]

Showing NP-Card for Spinosulfate A (NP0005731)

MOL for NP0005731 (Spinosulfate A)

3D MOL for NP0005731 (Spinosulfate A)

3D SDF for NP0005731 (Spinosulfate A)

3D-SDF for NP0005731 (Spinosulfate A)

PDB for NP0005731 (Spinosulfate A)

3D PDB for NP0005731 (Spinosulfate A)

SMILES for NP0005731 (Spinosulfate A)

INCHI for NP0005731 (Spinosulfate A)

Structure for NP0005731 (Spinosulfate A)

3D Structure for NP0005731 (Spinosulfate A)