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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:00:19 UTC

Update Date

2021-09-24 03:00:19 UTC

HMDB ID

HMDB0303581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polysorbate 80

Description

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007131513522D          

 40 40  0  0  1  0            999 V2000
   -2.9887   12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   12.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   12.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   11.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   12.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   11.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   11.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   11.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   11.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257    9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858   11.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   11.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055    9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474   10.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   11.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   10.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695   10.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    9.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   10.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5805    9.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4933   12.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   10.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   12.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   10.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   11.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    9.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   10.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    9.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    9.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    9.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714   10.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    9.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  1  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 24  2  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 25 35  1  6  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END

HMDB0303581
     RDKit          3D
Polysorbate 80
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.6961    1.6371    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.2942    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.4960    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -0.8190   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -1.6528    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.9948    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.6576    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.8518   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687   -1.7073   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.1957   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.1777   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.3599   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.6487   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.2104    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3603    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.6655   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.5964   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6139   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.4800   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5410   -1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.2610   -2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    0.4786   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    1.7319   -2.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    0.1452    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0063    1.2135    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    2.1139    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.2293    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281    1.6702    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    1.8922    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5173    2.3789    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    2.6217    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.1441    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4896   -0.8339   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.0545    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   -1.9400    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357   -3.2549    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.4294    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144    1.6035    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    1.7414    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962   -0.2494    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -0.3508    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    1.0074   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    1.1961    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   -1.4072   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.7317   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -2.6278    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -1.9035    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -1.7464    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095   -0.1287    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    0.0474   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.0667    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -2.6611    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -2.3661   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -2.7132   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.1083   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9207   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.3840   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.9182   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.3843    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    1.3930    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.2063    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.5857   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.6809   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9635   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    1.3813   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    1.4864   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    0.2060   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -1.2681   -3.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    0.6035   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -0.0899   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    2.3820   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.6828    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    2.7496    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.7066    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    1.1456    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687    2.6737    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    0.9997    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    1.5288   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1017    3.2604   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0307    3.5609    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.8037    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955   -2.4394   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.8240    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -1.3503    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -1.5497    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9087   -3.5182    0.9487 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  1  0
 12 13  2  0
 12 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 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  1
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
M  END


  Mrv1533007131513522D          

 40 40  0  0  1  0            999 V2000
   -2.9887   12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   12.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   12.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   11.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   12.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   11.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   11.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   11.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   11.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043   12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257    9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858   11.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   11.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055    9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5474   10.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   11.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   10.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695   10.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980    9.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   11.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   10.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5805    9.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4933   12.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   10.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   12.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   12.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   10.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   11.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    9.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   10.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    9.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    9.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    9.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714   10.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    9.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  1  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 24  2  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 23  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 25 35  1  6  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303581

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1

> <INCHI_KEY>
HMFKFHLTUCJZJO-HHVQYONYSA-N

> <FORMULA>
C26H50O10

> <MOLECULAR_WEIGHT>
522.676

> <EXACT_MASS>
522.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16072363646846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.3865619326666665

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120233757797251

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643112502888535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7462062693263514

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
134.25489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303581
     RDKit          3D
Polysorbate 80
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.6961    1.6371    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.2942    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.4960    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -0.8190   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -1.6528    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.9948    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.6576    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.8518   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687   -1.7073   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.1957   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.1777   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.3599   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.6487   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.2104    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3603    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.6655   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.5964   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6139   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.4800   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5410   -1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.2610   -2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    0.4786   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    1.7319   -2.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    0.1452    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0063    1.2135    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    2.1139    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.2293    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281    1.6702    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    1.8922    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5173    2.3789    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    2.6217    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.1441    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4896   -0.8339   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.0545    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   -1.9400    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357   -3.2549    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.4294    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144    1.6035    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    1.7414    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962   -0.2494    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -0.3508    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    1.0074   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    1.1961    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   -1.4072   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.7317   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -2.6278    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -1.9035    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -1.7464    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095   -0.1287    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    0.0474   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.0667    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -2.6611    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -2.3661   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -2.7132   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.1083   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9207   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.3840   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.9182   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.3843    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    1.3930    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.2063    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.5857   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.6809   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9635   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    1.3813   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    1.4864   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    0.2060   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -1.2681   -3.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    0.6035   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -0.0899   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    2.3820   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.6828    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    2.7496    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.7066    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    1.1456    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687    2.6737    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    0.9997    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    1.5288   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1017    3.2604   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0307    3.5609    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.8037    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955   -2.4394   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.8240    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -1.3503    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -1.5497    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9087   -3.5182    0.9487 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  1  0
 12 13  2  0
 12 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 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  1
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.579  23.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.113  23.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.972  22.888   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.506  23.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.365  22.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.101  22.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.242  21.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.708  22.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.849  21.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.315  21.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.456  20.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.861  22.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.128  18.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.187  21.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.535  21.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.597  18.427   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.555  20.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.670  19.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.529  20.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.277  18.937   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.121  16.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.743  19.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.156  17.351   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.922  21.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.391  18.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.884  18.373   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.721  23.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.038  19.502   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.286  22.901   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.248  22.606   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.136  19.972   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.069  20.913   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.687  17.184   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.063  20.066   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.023  20.092   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.717  16.842   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      16.417  17.903   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      21.000  18.639   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      18.427  19.888   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      19.024  17.338   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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   24                                                       
CONECT   12   15   27                                                       
CONECT   13   16   28                                                       
CONECT   14   17   29                                                       
CONECT   15   12   32                                                       
CONECT   16   13   33                                                       
CONECT   17   14   35                                                       
CONECT   18   19   31                                                       
CONECT   19   18   34                                                       
CONECT   20   22   31                                                       
CONECT   21   23   36                                                       
CONECT   22   20   26   32   37                                             
CONECT   23   21   25   33   38                                             
CONECT   24   11   30   34                                                  
CONECT   25   23   26   35   39                                             
CONECT   26   22   25   36   40                                             
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   24                                                            
CONECT   31   18   20                                                       
CONECT   32   15   22                                                       
CONECT   33   16   23                                                       
CONECT   34   19   24                                                       
CONECT   35   17   25                                                       
CONECT   36   21   26                                                       
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0303581
HETATM    1  C1  UNL     1      11.696   1.637   1.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.151   0.294   1.301  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.137   0.496   0.212  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.626  -0.819  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.953  -1.653   0.775  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.765  -0.995   1.394  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.737  -0.658   0.321  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.247  -1.852  -0.402  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.269  -1.707  -1.487  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.918  -1.196  -1.299  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.665   0.178  -0.806  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.136   0.360  -0.822  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.577   0.649  -1.900  1.00  0.00           O  
HETATM   14  O2  UNL     1       1.391   0.210   0.320  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.005   0.360   0.361  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.639  -0.666  -0.535  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.032  -0.596  -0.557  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.490   0.614  -0.996  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.059   0.480  -0.963  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.411  -0.541  -1.793  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.988  -0.261  -2.982  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.273   0.479  -3.020  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.276   1.732  -2.463  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.338   0.145   0.462  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.006   1.214   1.321  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.076   2.114   1.204  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.272   1.229   1.161  1.00  0.00           C  
HETATM   28  O7  UNL     1      -7.328   1.670   0.435  1.00  0.00           O  
HETATM   29  C22 UNL     1      -8.493   1.892   1.101  1.00  0.00           C  
HETATM   30  C23 UNL     1      -9.517   2.379   0.063  1.00  0.00           C  
HETATM   31  O8  UNL     1     -10.721   2.622   0.674  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.760  -0.144   0.794  1.00  0.00           C  
HETATM   33  O9  UNL     1      -6.490  -0.834  -0.111  1.00  0.00           O  
HETATM   34  C25 UNL     1      -6.976  -2.054   0.267  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.902  -1.940   1.432  1.00  0.00           C  
HETATM   36  O10 UNL     1      -8.336  -3.255   1.727  1.00  0.00           O  
HETATM   37  H1  UNL     1      11.237   2.429   1.194  1.00  0.00           H  
HETATM   38  H2  UNL     1      12.814   1.603   1.647  1.00  0.00           H  
HETATM   39  H3  UNL     1      11.466   1.741   2.878  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.696  -0.249   2.167  1.00  0.00           H  
HETATM   41  H5  UNL     1      11.960  -0.351   0.905  1.00  0.00           H  
HETATM   42  H6  UNL     1      10.655   1.007  -0.641  1.00  0.00           H  
HETATM   43  H7  UNL     1       9.330   1.196   0.516  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.530  -1.407  -0.604  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.013  -0.732  -1.203  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.659  -2.628   0.346  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.724  -1.903   1.568  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.289  -1.746   2.076  1.00  0.00           H  
HETATM   49  H13 UNL     1       8.009  -0.129   2.013  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.186   0.047  -0.429  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.980  -0.067   0.850  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.917  -2.661   0.339  1.00  0.00           H  
HETATM   53  H17 UNL     1       7.157  -2.366  -0.878  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.146  -2.713  -2.043  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.791  -1.108  -2.330  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.348  -1.921  -0.608  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.338  -1.384  -2.275  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.103   0.918  -1.504  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.983   0.384   0.235  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.274   1.393   0.058  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.364   0.206   1.399  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.321  -0.586  -1.585  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.386  -1.681  -0.151  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.153   0.964  -1.963  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.285   1.381  -0.227  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.360   1.486  -1.237  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.277   0.206  -3.724  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.200  -1.268  -3.473  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.568   0.604  -4.118  1.00  0.00           H  
HETATM   70  H34 UNL     1      -7.154  -0.090  -2.615  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.740   2.382  -3.008  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.652  -0.683   0.789  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.067   2.750   2.133  1.00  0.00           H  
HETATM   74  H38 UNL     1      -4.898   2.707   0.300  1.00  0.00           H  
HETATM   75  H39 UNL     1      -6.643   1.146   2.227  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.469   2.674   1.873  1.00  0.00           H  
HETATM   77  H41 UNL     1      -8.955   1.000   1.563  1.00  0.00           H  
HETATM   78  H42 UNL     1      -9.655   1.529  -0.641  1.00  0.00           H  
HETATM   79  H43 UNL     1      -9.102   3.260  -0.474  1.00  0.00           H  
HETATM   80  H44 UNL     1     -11.031   3.561   0.574  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.715  -0.804   1.726  1.00  0.00           H  
HETATM   82  H46 UNL     1      -7.595  -2.439  -0.591  1.00  0.00           H  
HETATM   83  H47 UNL     1      -6.189  -2.824   0.411  1.00  0.00           H  
HETATM   84  H48 UNL     1      -8.789  -1.350   1.120  1.00  0.00           H  
HETATM   85  H49 UNL     1      -7.466  -1.550   2.360  1.00  0.00           H  
HETATM   86  H50 UNL     1      -8.909  -3.518   0.949  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18
CONECT   18   19   64   65
CONECT   19   20   24   66
CONECT   20   21
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   71
CONECT   24   25   32   72
CONECT   25   26
CONECT   26   27   73   74
CONECT   27   28   32   75
CONECT   28   29
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   80
CONECT   32   33   81
CONECT   33   34
CONECT   34   35   82   83
CONECT   35   36   84   85
CONECT   36   86
END

HMDB0303581
     RDKit          3D
Polysorbate 80
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.6961    1.6371    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.2942    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.4960    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -0.8190   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -1.6528    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.9948    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.6576    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.8518   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687   -1.7073   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.1957   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.1777   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.3599   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.6487   -1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.2104    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3603    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.6655   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.5964   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6139   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    0.4800   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -0.5410   -1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.2610   -2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    0.4786   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    1.7319   -2.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    0.1452    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0063    1.2135    1.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    2.1139    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.2293    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281    1.6702    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    1.8922    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5173    2.3789    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7205    2.6217    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.1441    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4896   -0.8339   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -2.0545    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9021   -1.9400    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3357   -3.2549    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.4294    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144    1.6035    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    1.7414    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962   -0.2494    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -0.3508    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    1.0074   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    1.1961    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   -1.4072   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.7317   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589   -2.6278    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -1.9035    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -1.7464    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095   -0.1287    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    0.0474   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.0667    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -2.6611    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -2.3661   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -2.7132   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -1.1083   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9207   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.3840   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.9182   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.3843    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    1.3930    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.2063    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.5857   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -1.6809   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.9635   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    1.3813   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    1.4864   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    0.2060   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -1.2681   -3.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    0.6035   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -0.0899   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    2.3820   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.6828    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    2.7496    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    2.7066    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    1.1456    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687    2.6737    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554    0.9997    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    1.5288   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1017    3.2604   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0307    3.5609    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.8037    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955   -2.4394   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.8240    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -1.3503    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655   -1.5497    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9087   -3.5182    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoic acid	Generator
20, Polysorbate	MeSH
85, Tween	MeSH
Derivatives, sorbitan	MeSH
PSML	MeSH
Polysorbate 80	MeSH
Tween 81	MeSH
80, Tween	MeSH
81, Tween	MeSH
Monolaurate, polyoxyethylene sorbitan	MeSH
Tween 60	MeSH
Tween 85	MeSH
Tweens	MeSH
20, Tween	MeSH
60, Tween	MeSH
Polyoxyethylene sorbitan monolaurate	MeSH
Sorbitan derivatives	MeSH
Sorbitan monolaurate, polyoxyethylene	MeSH
80, Polysorbate	MeSH
Tween 20	MeSH
Tween 80	MeSH
Polysorbate 20	MeSH
Polysorbates	MeSH
Polysorbic acid 80	Generator
Polysorbic acid 80	Generator

Chemical Formula

C₂₆H₅₀O₁₀

Average Molecular Weight

522.676

Monoisotopic Molecular Weight

522.34039781

IUPAC Name

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

Traditional Name

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

CAS Registry Number

Not Available

SMILES

[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO

InChI Identifier

InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1

InChI Key

HMFKFHLTUCJZJO-HHVQYONYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Liquid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.75	ALOGPS
logP	2.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.185	32859911
AllCCS	[M+H-H2O]+	225.964	32859911
AllCCS	[M+Na]+	228.593	32859911
AllCCS	[M+NH4]+	228.283	32859911
AllCCS	[M-H]-	224.759	32859911
AllCCS	[M+Na-2H]-	227.554	32859911
AllCCS	[M+HCOO]-	230.772	32859911
DeepCCS	[M+H]+	216.811	30932474
DeepCCS	[M-H]-	213.514	30932474
DeepCCS	[M-2H]-	247.763	30932474
DeepCCS	[M+Na]+	224.176	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 10V, Positive-QTOF	splash10-0229-1846890000-835eddd801c179899cf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 20V, Positive-QTOF	splash10-06si-4963430000-b48bd16b4ca6a6f14b8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 40V, Positive-QTOF	splash10-001i-2432900000-56a56b6f4aea49e0a399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 10V, Negative-QTOF	splash10-007k-1901220000-fe45c92207e2b6570ba6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 20V, Negative-QTOF	splash10-003v-2932820000-615b9eda8ec0e48dd37c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 40V, Negative-QTOF	splash10-03dl-9400100000-4a3cf974a03c944bf2d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 10V, Positive-QTOF	splash10-00di-4311190000-5111069fb09fdc4e40e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 20V, Positive-QTOF	splash10-0a6u-9844120000-2522c7224b0032585ad1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 40V, Positive-QTOF	splash10-052g-9310000000-b2dbb4eb592a0a1d4124	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 10V, Negative-QTOF	splash10-0l2b-0231920000-84bb37bdfb9f4033e91d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 20V, Negative-QTOF	splash10-05rs-5930410000-5444cba1389d0fe8258b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 80 40V, Negative-QTOF	splash10-001i-3930100000-96060fb2acd9dacca3f3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016185

KNApSAcK ID

Not Available

Chemspider ID

28184610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Polysorbate 80 (HMDB0303581)

MOL for HMDB0303581 (Polysorbate 80)

3D MOL for HMDB0303581 (Polysorbate 80)

3D SDF for HMDB0303581 (Polysorbate 80)

3D-SDF for HMDB0303581 (Polysorbate 80)

PDB for HMDB0303581 (Polysorbate 80)

3D PDB for HMDB0303581 (Polysorbate 80)

SMILES for HMDB0303581 (Polysorbate 80)

INCHI for HMDB0303581 (Polysorbate 80)

Structure for HMDB0303581 (Polysorbate 80)

3D Structure for HMDB0303581 (Polysorbate 80)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra