NP-MRD: Showing NP-Card for Toxadocial C (NP0077274)

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Record Information

Version

2.0

Created at

2022-04-28 22:26:23 UTC

Updated at

2022-04-28 22:26:23 UTC

NP-MRD ID

NP0077274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toxadocial C

Description

{[(7S,17R,18S,21E,27R)-27-[(6R,16R)-6,16-bis(sulfooxy)docosyl]-18-hydroxy-28-oxo-17-(sulfooxy)octacos-21-en-7-yl]oxy}sulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Toxadocial C is found in Toxadocia sp. Based on a literature review very few articles have been published on {[(7S,17R,18S,21E,27R)-27-[(6R,16R)-6,16-bis(sulfooxy)docosyl]-18-hydroxy-28-oxo-17-(sulfooxy)octacos-21-en-7-yl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200262D          

 72 71  0  0  1  0            999 V2000
   -7.9105    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6237    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960   11.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8105   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   12.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   13.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249   13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   14.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   11.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6342    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 22 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  2  0  0  0  0
 69 72  1  0  0  0  0
M  END

     RDKit          3D

170169  0  0  0  0  0  0  0  0999 V2000
  -18.1619   -1.6484    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2411   -0.6422    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200262D          

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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 50 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 40 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 39 67  1  1  0  0  0
 22 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  2  0  0  0  0
 69 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@H](CCCCCCCCC[C@H](CCCCC[C@H](CCCC\C=C\CC[C@H](O)[C@@H](CCCCCCCCC[C@H](CCCCCC)OS(O)(=O)=O)OS(O)(=O)=O)C=O)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H98O18S4/c1-3-5-7-26-36-46(65-69(53,54)55)38-28-18-11-9-12-19-30-40-48(67-71(59,60)61)41-31-23-25-35-45(44-51)34-24-17-15-16-21-32-42-49(52)50(68-72(62,63)64)43-33-22-14-10-13-20-29-39-47(66-70(56,57)58)37-27-8-6-4-2/h16,21,44-50,52H,3-15,17-20,22-43H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b21-16+/t45-,46+,47-,48+,49-,50+/m0/s1

> <INCHI_KEY>
OYLCVFCBHRXWHS-XJQXWETMSA-N

> <FORMULA>
C50H98O18S4

> <MOLECULAR_WEIGHT>
1115.56

> <EXACT_MASS>
1114.563601012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
128.26777266511064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(7R,17R,23R)-23-[(5E,9S,10R,20S)-9-hydroxy-10,20-bis(sulfooxy)hexacos-5-en-1-yl]-24-oxo-17-(sulfooxy)tetracosan-7-yl]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
9.93243690605848

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.3287025387471605

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7621152822640065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1827703883376133

> <JCHEM_POLAR_SURFACE_AREA>
291.7

> <JCHEM_REFRACTIVITY>
281.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(7R,17R,23R)-23-[(5E,9S,10R,20S)-9-hydroxy-10,20-bis(sulfooxy)hexacos-5-en-1-yl]-24-oxo-17-(sulfooxy)tetracosan-7-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -14.766   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.433   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.099   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.765   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.432   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.098   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.764   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.764   3.795   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -8.098   3.025   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -8.868   4.358   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.328   1.691   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -9.432   2.255   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.430   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.097   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.763   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.429   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.096   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.908   3.025   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.244   9.955   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.578  12.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.912  13.035   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.912  14.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.245  15.345   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.245  16.885   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.579  17.655   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.579  19.195   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.913  19.965   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.913  21.505   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.246  22.275   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.246  23.815   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.580  24.585   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.580  26.125   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.914  26.895   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.914  28.435   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      30.579  22.275   0.000  0.00  0.00           O+0
HETATM   58  S   UNK     0      30.579  23.815   0.000  0.00  0.00           S+0
HETATM   59  O   UNK     0      32.119  23.815   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      29.039  23.815   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      30.579  25.355   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      23.910  10.725   0.000  0.00  0.00           O+0
HETATM   63  S   UNK     0      23.910  12.265   0.000  0.00  0.00           S+0
HETATM   64  O   UNK     0      25.450  12.265   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.370  12.265   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      23.910  13.805   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      26.578   7.645   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.573   3.795   0.000  0.00  0.00           O+0
HETATM   69  S   UNK     0       5.239   3.025   0.000  0.00  0.00           S+0
HETATM   70  O   UNK     0       4.469   4.358   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.009   1.691   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       3.905   2.255   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   68                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   67                                                  
CONECT   40   39   41   62                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   50   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   40   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63                                                            
CONECT   67   39                                                            
CONECT   68   22   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

View in JSmol

Synonyms

Value	Source
{[(7S,17R,18S,21E,27R)-27-[(6R,16R)-6,16-bis(sulfooxy)docosyl]-18-hydroxy-28-oxo-17-(sulfooxy)octacos-21-en-7-yl]oxy}sulfonate	Generator
{[(7S,17R,18S,21E,27R)-27-[(6R,16R)-6,16-bis(sulphooxy)docosyl]-18-hydroxy-28-oxo-17-(sulphooxy)octacos-21-en-7-yl]oxy}sulphonate	Generator
{[(7S,17R,18S,21E,27R)-27-[(6R,16R)-6,16-bis(sulphooxy)docosyl]-18-hydroxy-28-oxo-17-(sulphooxy)octacos-21-en-7-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₅₀H₉₈O₁₈S₄

Average Mass

1115.5600 Da

Monoisotopic Mass

1114.56360 Da

IUPAC Name

{[(7R,17R,23R)-23-[(5E,9S,10R,20S)-9-hydroxy-10,20-bis(sulfooxy)hexacos-5-en-1-yl]-24-oxo-17-(sulfooxy)tetracosan-7-yl]oxy}sulfonic acid

Traditional Name

[(7R,17R,23R)-23-[(5E,9S,10R,20S)-9-hydroxy-10,20-bis(sulfooxy)hexacos-5-en-1-yl]-24-oxo-17-(sulfooxy)tetracosan-7-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H](CCCCCCCCC[C@H](CCCCC[C@H](CCCC\C=C\CC[C@H](O)[C@@H](CCCCCCCCC[C@H](CCCCCC)OS(O)(=O)=O)OS(O)(=O)=O)C=O)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C50H98O18S4/c1-3-5-7-26-36-46(65-69(53,54)55)38-28-18-11-9-12-19-30-40-48(67-71(59,60)61)41-31-23-25-35-45(44-51)34-24-17-15-16-21-32-42-49(52)50(68-72(62,63)64)43-33-22-14-10-13-20-29-39-47(66-70(56,57)58)37-27-8-6-4-2/h16,21,44-50,52H,3-15,17-20,22-43H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b21-16+/t45-,46+,47-,48+,49-,50+/m0/s1

InChI Key

OYLCVFCBHRXWHS-XJQXWETMSA-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
Toxadocia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.72	ALOGPS
logP	9.93	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	291.7 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	281.69 m³·mol⁻¹	ChemAxon
Polarizability	128.27 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

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

162873565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Toxadocial C (NP0077274)

MOL for NP0077274 (Toxadocial C)

3D MOL for NP0077274 (Toxadocial C)

3D SDF for NP0077274 (Toxadocial C)

3D-SDF for NP0077274 (Toxadocial C)

PDB for NP0077274 (Toxadocial C)

3D PDB for NP0077274 (Toxadocial C)

SMILES for NP0077274 (Toxadocial C)

INCHI for NP0077274 (Toxadocial C)

Structure for NP0077274 (Toxadocial C)

3D Structure for NP0077274 (Toxadocial C)