NP-MRD: Showing NP-Card for Sorgen 30 (NP0334001)

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Record Information

Version

2.0

Created at

2024-09-09 21:37:03 UTC

Updated at

2024-09-09 21:37:04 UTC

NP-MRD ID

NP0334001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorgen 30

Description

Water in oil emulsifier, wetting agent, pigment dispersant

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300092D          

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M  END


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   -1.7862   -3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -3.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -3.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -3.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006   -3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -3.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9587   -3.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5298   -3.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2442   -3.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3864   -3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877   -3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -4.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -4.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758    1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9903   -0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4934    1.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2079   -0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -3.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -4.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -4.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -3.0563    0.0000 H   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  0  0  0  0
  8  9  1  0  0  0  0
  9 85  1  0  0  0  0
  9 10  2  0  0  0  0
 10 86  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  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  2  0  0  0  0
 18 20  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 87  1  0  0  0  0
 29 30  2  0  0  0  0
 30 88  1  0  0  0  0
 30 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  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  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 89  1  0  0  0  0
 49 50  2  0  0  0  0
 50 90  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
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 63 61  1  0  0  0  0
 61 67  1  0  0  0  0
 64 62  1  0  0  0  0
 62 68  1  0  0  0  0
 63 91  1  1  0  0  0
 65 63  1  0  0  0  0
 63 69  1  0  0  0  0
 64 92  1  6  0  0  0
 66 64  1  0  0  0  0
 64 70  1  0  0  0  0
 65 93  1  6  0  0  0
 65 66  1  0  0  0  0
 65 71  1  0  0  0  0
 66 94  1  6  0  0  0
 66 72  1  0  0  0  0
 75 73  1  0  0  0  0
 73 79  1  0  0  0  0
 76 74  1  0  0  0  0
 74 80  1  0  0  0  0
 75 95  1  1  0  0  0
 77 75  1  0  0  0  0
 75 81  1  0  0  0  0
 76 96  1  6  0  0  0
 78 76  1  0  0  0  0
 76 82  1  0  0  0  0
 77 97  1  6  0  0  0
 77 78  1  0  0  0  0
 77 83  1  0  0  0  0
 78 98  1  6  0  0  0
 78 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9+;;/t;;;2*3-,4+,5-,6-/m...11/s1

> <INCHI_KEY>
CUNWUEBNSZSNRX-WHEUDHPSSA-N

> <FORMULA>
C66H130O18

> <MOLECULAR_WEIGHT>
1211.748

> <EXACT_MASS>
1210.925717346

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
37.640425674297006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9E)-octadec-9-enoic acid)

> <JCHEM_LOGP>
6.783798451000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tris((+-)-propylene glycol); bis(D-sorbitol)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0     -12.427   0.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.094  -0.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.760   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.426  -0.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.093   0.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.759  -0.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.425   0.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.092  -0.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.758   0.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.424  -0.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.909   0.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.243  -0.315   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.577   0.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.910  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.244   0.455   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.578  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.911   0.455   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.245  -0.315   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.579   0.455   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.245  -1.855   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.979   0.455   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.312  -0.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.646   0.455   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.980  -0.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.313   0.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.647  -0.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.981   0.455   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.315  -0.315   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.648   0.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.982  -0.315   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.316   0.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.649  -0.315   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.983   0.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.317  -0.315   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.650   0.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.984  -0.315   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.318   0.455   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.651  -0.315   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      39.985   0.455   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.651  -1.855   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      44.385   0.455   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.719  -0.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.052   0.455   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.386  -0.315   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.720   0.455   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      51.053  -0.315   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.387   0.455   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.721  -0.315   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      55.054   0.455   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.388  -0.315   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.722   0.455   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.055  -0.315   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      60.389   0.455   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.723  -0.315   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      63.056   0.455   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      64.390  -0.315   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      65.724   0.455   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      67.058  -0.315   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      68.391   0.455   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      67.058  -1.855   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.334  -6.475   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.334  -7.245   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.001  -7.245   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.001  -6.475   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.667  -6.475   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.667  -7.245   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.668  -7.245   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.668  -6.475   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.001  -8.785   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.001  -4.935   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.667  -4.935   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.667  -8.785   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       9.522  -6.475   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.190  -7.245   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.855  -7.245   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.856  -6.475   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.189  -6.475   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.523  -7.245   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       8.188  -7.245   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      17.524  -6.475   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.855  -8.785   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.856  -4.935   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      12.189  -4.935   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.523  -8.785   0.000  0.00  0.00           O+0
HETATM   85  H   UNK     0      -1.758   1.995   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.424  -1.855   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      26.648   1.995   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      27.982  -1.855   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      55.054   1.995   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      56.388  -1.855   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.001  -5.705   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.001  -8.015   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.667  -8.015   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.667  -5.705   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.855  -5.705   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.856  -8.015   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.189  -8.015   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.523  -5.705   0.000  0.00  0.00           H+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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   85   10                                                  
CONECT   10    9   86   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   87   30                                                  
CONECT   30   29   88   31                                                  
CONECT   31   30   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   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   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   89   50                                                  
CONECT   50   49   90   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   63   67                                                       
CONECT   62   64   68                                                       
CONECT   63   61   91   65   69                                             
CONECT   64   62   92   66   70                                             
CONECT   65   63   93   66   71                                             
CONECT   66   64   65   94   72                                             
CONECT   67   61                                                            
CONECT   68   62                                                            
CONECT   69   63                                                            
CONECT   70   64                                                            
CONECT   71   65                                                            
CONECT   72   66                                                            
CONECT   73   75   79                                                       
CONECT   74   76   80                                                       
CONECT   75   73   95   77   81                                             
CONECT   76   74   96   78   82                                             
CONECT   77   75   97   78   83                                             
CONECT   78   76   77   98   84                                             
CONECT   79   73                                                            
CONECT   80   74                                                            
CONECT   81   75                                                            
CONECT   82   76                                                            
CONECT   83   77                                                            
CONECT   84   78                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   63                                                            
CONECT   92   64                                                            
CONECT   93   65                                                            
CONECT   94   66                                                            
CONECT   95   75                                                            
CONECT   96   76                                                            
CONECT   97   77                                                            
CONECT   98   78                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₁₃₀O₁₈

Average Mass

1211.7480 Da

Monoisotopic Mass

1210.92572 Da

IUPAC Name

bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9E)-octadec-9-enoic acid)

Traditional Name

tris((+-)-propylene glycol); bis(D-sorbitol)

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9+;;/t;;;2*3-,4+,5-,6-/m...11/s1

InChI Key

CUNWUEBNSZSNRX-WHEUDHPSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

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	6.78	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sorgen 30 (NP0334001)

MOL for NP0334001 (Sorgen 30)

3D MOL for NP0334001 (Sorgen 30)

3D SDF for NP0334001 (Sorgen 30)

3D-SDF for NP0334001 (Sorgen 30)

PDB for NP0334001 (Sorgen 30)

3D PDB for NP0334001 (Sorgen 30)

SMILES for NP0334001 (Sorgen 30)

INCHI for NP0334001 (Sorgen 30)

Structure for NP0334001 (Sorgen 30)

3D Structure for NP0334001 (Sorgen 30)