NP-MRD: Showing NP-Card for (-)-Stolonic acid B (NP0081188)

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Record Information

Version

2.0

Created at

2022-04-29 02:09:25 UTC

Updated at

2022-04-29 02:09:25 UTC

NP-MRD ID

NP0081188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Stolonic acid B

Description

Stolonic acid B, also known as stolonate b, belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. (-)-Stolonic acid B is found in Stolonica sp. Based on a literature review very few articles have been published on stolonic acid B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204092D          

 31 32  0  0  1  0            999 V2000
   -3.9198    4.7720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5842    5.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6144    4.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    4.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0458    5.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    4.7532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9063    4.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    4.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    5.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    6.1069    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
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
  -11.6165    0.9505   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2598    1.0675   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5721   -0.1393    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2568   -0.4630   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958    0.6245   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1103    0.5181    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -0.6927    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -0.7959    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.3064    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -0.0686    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.2461    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.8193    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.0704    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -0.0154   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.8499   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.2905   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -0.7422    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3931   -0.4763    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -0.2813    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.0641    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7240   -0.1272   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4795    0.9530    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811    1.6918   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    0.7365   -1.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3762    0.1980   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0864   -0.7442   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424   -1.7223   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397   -0.5143   -1.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822   -0.2971   -1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115   -0.0218   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -0.8646   -0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6991   -0.1098   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8741    1.4728   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6286    1.4060   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2485    1.1380    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6851    1.9692   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3259    0.0945    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2207   -1.0394    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5335   -0.6186   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8625   -1.4386   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067    1.5847   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4982    1.4265    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387   -1.6135    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -1.7491    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    1.2605    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    0.4632    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.8582    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -0.1111   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -2.0924    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.0823    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -2.2810   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -2.7851    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.8215    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.5431    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.5339   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.5774   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.5737   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.5927    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -0.1361   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    1.1413   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.7789   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.3609    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -1.3640    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -1.1951    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    0.5520    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    1.1122    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543   -1.1406    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546    0.5488    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    1.6821    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    2.4657   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584    2.2085    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    1.3160   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120   -0.4103    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253    1.0215   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   -0.1306   -0.9229 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 31  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 24 29  1  0
 29 30  1  0
 31 17  1  0
 30 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  1
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  6
 21 67  1  1
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 28 75  1  0
M  END


  Mrv1652304292204092D          

 31 32  0  0  1  0            999 V2000
   -3.9198    4.7720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5842    5.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    4.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6144    4.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    4.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0458    5.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    4.7532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9063    4.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    4.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    5.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    5.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    6.1069    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
  1  6  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/C=C\CCCCCCCC[C@@H]1CC[C@H](O1)[C@@H]1CC[C@@H](CC(O)=O)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24(29-22)25-20-18-23(30-31-25)21-26(27)28/h5-8,22-25H,2-4,9-21H2,1H3,(H,27,28)/b6-5-,8-7-/t22-,23+,24+,25+/m1/s1

> <INCHI_KEY>
GAPWLWSFQQHPET-RABNHCQVSA-N

> <FORMULA>
C26H44O5

> <MOLECULAR_WEIGHT>
436.633

> <EXACT_MASS>
436.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35977405638444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
7.406851127333333

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.087493066105701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.097712856971087

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
125.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic 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      -7.317   8.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.691  10.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.159  10.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.254   9.230   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.880   7.823   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.412   7.662   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.722   9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.952  10.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.446  10.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.285   8.873   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.692   8.246   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.049   8.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.382   8.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.716   8.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.050   8.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.384   8.103   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.717   8.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.051   8.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.385   8.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.718   8.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.718   6.563   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.385   5.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.385   4.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.718   3.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.718   1.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.052   1.173   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.052  -0.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.848   8.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.754   9.993   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.285   9.832   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.127  11.399   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
Stolonate b	Generator

Chemical Formula

C₂₆H₄₄O₅

Average Mass

436.6330 Da

Monoisotopic Mass

436.31887 Da

IUPAC Name

2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid

Traditional Name

[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCCC\C=C/C=C\CCCCCCCC[C@@H]1CC[C@H](O1)[C@@H]1CC[C@@H](CC(O)=O)OO1

InChI Identifier

InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24(29-22)25-20-18-23(30-31-25)21-26(27)28/h5-8,22-25H,2-4,9-21H2,1H3,(H,27,28)/b6-5-,8-7-/t22-,23+,24+,25+/m1/s1

InChI Key

GAPWLWSFQQHPET-RABNHCQVSA-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
Stolonica sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Oxolane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	7.23	ALOGPS
logP	7.41	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	125.6 m³·mol⁻¹	ChemAxon
Polarizability	53.36 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046933

Chemspider ID

8427996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10252510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Stolonic acid B (NP0081188)

MOL for NP0081188 ((-)-Stolonic acid B)

3D MOL for NP0081188 ((-)-Stolonic acid B)

3D SDF for NP0081188 ((-)-Stolonic acid B)

3D-SDF for NP0081188 ((-)-Stolonic acid B)

PDB for NP0081188 ((-)-Stolonic acid B)

3D PDB for NP0081188 ((-)-Stolonic acid B)

SMILES for NP0081188 ((-)-Stolonic acid B)

INCHI for NP0081188 ((-)-Stolonic acid B)

Structure for NP0081188 ((-)-Stolonic acid B)

3D Structure for NP0081188 ((-)-Stolonic acid B)