Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:23 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037182

Secondary Accession Numbers

HMDB37182

Metabolite Identification

Common Name

Polysorbate 20

Description

Polysorbate 20 is an emulsifier, dough improver, crystallisation retarder, solubiliser, stabiliser, flavour dispersant, wetting agent, fruit or vegetable coating, defoamer for yeast/sugar.Polysorbates are a class of emulsifiers used in some pharmaceuticals and food preparation. They are often used in cosmetics to solubilize essential oils into water-based products. Polysorbates are oily liquids derived from PEG-ylated sorbitan (a derivative of sorbitol) esterified with fatty acids. (Wikipedia ).

Structure

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


  Mrv0541 02241221172D          

 36 36  0  0  0  0            999 V2000
    5.3963   -0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5410   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 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 30  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
M  END

HMDB0037182
     RDKit          3D
Polysorbate 20
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.5183    2.6103    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914    1.9029    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.8118   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641    0.0797    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -0.9644   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.9173   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -1.4962   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.6801   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.3470   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.5698   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.1027   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.2655   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.9700   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.8715    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.2164    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7807    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.4607    1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    0.6764    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -0.0864    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -0.8787    2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.2327    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -2.9296    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.5364    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734    0.9732    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.7501    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    2.3654   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.3545   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.6430   -1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.6864   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641    2.0057   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102    2.9517   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.5059    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.8184    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -0.2630    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3686   -0.7984    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1449    0.2375    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    3.1030    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    1.9249    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135    3.4055    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    1.3857    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    2.5949    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567    0.1000    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    1.1947   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   -0.2342    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    0.9376   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -1.5668   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -0.4110   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -2.6115   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -2.6687   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.0760   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -2.4654   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.3191    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    0.2666   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.2658   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2188   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.1759   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1971   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.0301   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5786   -2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.3139    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.0077    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.2811    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.5581    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.0770    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.3399    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.6679    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -2.4488    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.7420    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -4.0191    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.8132    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -2.7195   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    1.6497    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    2.6727   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    3.2861    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    1.9127   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    0.0082   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671    0.2221   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    2.3625   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.8456   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4535    2.8044   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -0.5664    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.0788    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5323    0.0315    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -1.2141   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -1.5919    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.1660    0.4229 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  0
 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  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
M  END


  Mrv0541 02241221172D          

 36 36  0  0  0  0            999 V2000
    5.3963   -0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5410   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 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 30  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
M  END
> <DATABASE_ID>
HMDB0037182

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

> <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

> <INCHI_KEY>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

> <FORMULA>
C26H50O10

> <MOLECULAR_WEIGHT>
522.6692

> <EXACT_MASS>
522.34039782

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
60.33383710205124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[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>
134.25490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peg-80 sorbitan laurate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037182
     RDKit          3D
Polysorbate 20
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.5183    2.6103    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914    1.9029    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.8118   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641    0.0797    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -0.9644   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.9173   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -1.4962   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.6801   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.3470   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.5698   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.1027   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.2655   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.9700   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.8715    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.2164    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7807    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.4607    1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    0.6764    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -0.0864    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -0.8787    2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.2327    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -2.9296    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.5364    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734    0.9732    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.7501    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    2.3654   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.3545   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.6430   -1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.6864   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641    2.0057   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102    2.9517   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.5059    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.8184    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -0.2630    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3686   -0.7984    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1449    0.2375    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    3.1030    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    1.9249    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135    3.4055    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    1.3857    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    2.5949    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567    0.1000    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    1.1947   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   -0.2342    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    0.9376   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -1.5668   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -0.4110   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -2.6115   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -2.6687   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.0760   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -2.4654   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.3191    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    0.2666   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.2658   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2188   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.1759   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1971   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.0301   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5786   -2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.3139    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.0077    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.2811    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.5581    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.0770    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.3399    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.6679    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -2.4488    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.7420    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -4.0191    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.8132    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -2.7195   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    1.6497    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    2.6727   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    3.2861    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    1.9127   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    0.0082   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671    0.2221   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    2.3625   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.8456   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4535    2.8044   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -0.5664    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.0788    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5323    0.0315    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -1.2141   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -1.5919    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.1660    0.4229 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  0
 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  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      10.073  -1.225   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.073  -2.765   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.740  -3.535   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.406  -2.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.072  -3.535   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.738  -2.765   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.405  -3.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.071  -2.765   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.737  -3.535   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.596  -2.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.930  -3.535   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.264  -2.765   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.071  -1.225   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.825  -0.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.301   1.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.841   1.145   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.746   2.391   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.278   2.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.183   3.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.715   3.315   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.317  -0.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -0.795   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.102  -2.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.566  -2.778   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.711  -1.747   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.407  -3.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.741  -2.765   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.074  -3.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.408  -2.765   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.742  -3.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.075  -2.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.409  -3.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.743  -2.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.076  -3.535   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.410  -2.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.744  -3.535   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0037182
HETATM    1  C1  UNL     1      11.518   2.610   0.841  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.191   1.903   0.949  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.141   0.812  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.764   0.080   0.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.797  -0.964  -1.016  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.700  -1.917  -1.177  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.323  -1.496  -1.480  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.582  -0.680  -0.497  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.163  -0.347  -0.978  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.343  -1.570  -1.218  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.957  -1.103  -1.675  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.340  -0.266  -0.623  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.524   0.970  -0.556  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.537  -0.872   0.314  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.117  -0.216   1.364  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.097   0.781   0.805  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.779   1.461   1.813  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.509   0.676   2.655  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.655  -0.086   1.922  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.279  -0.879   2.845  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.158  -2.233   2.762  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.670  -2.930   1.543  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.066  -2.536   0.365  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.573   0.973   1.346  1.00  0.00           C  
HETATM   25  O6  UNL     1      -3.966   1.750   0.401  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.942   2.365  -0.347  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.067   1.355  -0.466  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.856   0.643  -1.609  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.792   0.686  -2.591  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.064   2.006  -3.224  1.00  0.00           C  
HETATM   31  O8  UNL     1      -7.510   2.952  -2.328  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.846   0.506   0.788  1.00  0.00           C  
HETATM   33  O9  UNL     1      -6.904   0.818   1.666  1.00  0.00           O  
HETATM   34  C25 UNL     1      -7.711  -0.263   1.947  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.369  -0.798   0.707  1.00  0.00           C  
HETATM   36  O10 UNL     1      -9.145   0.237   0.160  1.00  0.00           O  
HETATM   37  H1  UNL     1      11.809   3.103   1.800  1.00  0.00           H  
HETATM   38  H2  UNL     1      12.332   1.925   0.560  1.00  0.00           H  
HETATM   39  H3  UNL     1      11.414   3.406   0.081  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.136   1.386   1.946  1.00  0.00           H  
HETATM   41  H5  UNL     1       9.345   2.595   0.858  1.00  0.00           H  
HETATM   42  H6  UNL     1      10.957   0.100   0.080  1.00  0.00           H  
HETATM   43  H7  UNL     1      10.165   1.195  -1.127  1.00  0.00           H  
HETATM   44  H8  UNL     1       8.646  -0.234   1.058  1.00  0.00           H  
HETATM   45  H9  UNL     1       8.068   0.938  -0.236  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.751  -1.567  -0.823  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.988  -0.411  -2.000  1.00  0.00           H  
HETATM   48  H12 UNL     1       8.004  -2.611  -2.043  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.671  -2.669  -0.316  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.255  -1.076  -2.525  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.721  -2.465  -1.590  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.426  -1.319   0.421  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.995   0.267  -0.175  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.171   0.266  -1.886  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.687   0.219  -0.139  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.225  -2.176  -0.315  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.798  -2.197  -2.029  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.380  -2.030  -1.857  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.029  -0.579  -2.651  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.625   0.314   2.012  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.627  -1.008   1.967  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.734   0.281   0.080  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.530   1.558   0.257  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.962  -0.077   3.218  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.030   1.340   3.373  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.180  -0.668   1.143  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.044  -2.449   2.775  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.559  -2.742   3.689  1.00  0.00           H  
HETATM   69  H33 UNL     1      -4.404  -4.019   1.685  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.778  -2.813   1.499  1.00  0.00           H  
HETATM   71  H35 UNL     1      -4.668  -2.719  -0.377  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.827   1.650   2.230  1.00  0.00           H  
HETATM   73  H37 UNL     1      -4.557   2.673  -1.350  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.269   3.286   0.183  1.00  0.00           H  
HETATM   75  H39 UNL     1      -7.000   1.913  -0.391  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.422   0.008  -3.422  1.00  0.00           H  
HETATM   77  H41 UNL     1      -7.767   0.222  -2.307  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.206   2.362  -3.837  1.00  0.00           H  
HETATM   79  H43 UNL     1      -7.922   1.846  -3.943  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.454   2.804  -2.128  1.00  0.00           H  
HETATM   81  H45 UNL     1      -5.918  -0.566   0.549  1.00  0.00           H  
HETATM   82  H46 UNL     1      -7.111  -1.079   2.436  1.00  0.00           H  
HETATM   83  H47 UNL     1      -8.532   0.032   2.640  1.00  0.00           H  
HETATM   84  H48 UNL     1      -7.698  -1.214  -0.049  1.00  0.00           H  
HETATM   85  H49 UNL     1      -9.112  -1.592   1.023  1.00  0.00           H  
HETATM   86  H50 UNL     1     -10.088   0.166   0.423  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

HMDB0037182
     RDKit          3D
Polysorbate 20
 86 86  0  0  0  0  0  0  0  0999 V2000
   11.5183    2.6103    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1914    1.9029    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407    0.8118   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641    0.0797    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -0.9644   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -1.9173   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -1.4962   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -0.6801   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.3470   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.5698   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.1027   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.2655   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.9700   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -0.8715    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -0.2164    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.7807    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.4607    1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    0.6764    2.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -0.0864    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -0.8787    2.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -2.2327    2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -2.9296    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.5364    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734    0.9732    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.7501    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420    2.3654   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    1.3545   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.6430   -1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.6864   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641    2.0057   -3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5102    2.9517   -2.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463    0.5059    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.8184    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -0.2630    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3686   -0.7984    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1449    0.2375    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    3.1030    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    1.9249    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4135    3.4055    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    1.3857    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3455    2.5949    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567    0.1000    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    1.1947   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   -0.2342    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    0.9376   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -1.5668   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -0.4110   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -2.6115   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -2.6687   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.0760   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -2.4654   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -1.3191    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    0.2666   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.2658   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2188   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.1759   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1971   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -2.0301   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.5786   -2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    0.3139    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.0077    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    0.2811    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.5581    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.0770    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.3399    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.6679    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -2.4488    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -2.7420    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -4.0191    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -2.8132    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -2.7195   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    1.6497    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    2.6727   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2694    3.2861    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0002    1.9127   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    0.0082   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671    0.2221   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065    2.3625   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.8456   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4535    2.8044   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -0.5664    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.0788    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5323    0.0315    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -1.2141   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1124   -1.5919    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    0.1660    0.4229 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  0
 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  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polysorbate	Kegg
Tween 60	Kegg
Polysorbic acid	Generator
Polysorbic acid 20	Generator
Polysorbic acid 60	Generator, HMDB
Alkest TW 20	HMDB
e432	HMDB
POE(20) sorbitan monolaurate	HMDB
Polyoxyethylene (20) sorbitan monolaurate	HMDB
Polyoxyethylene sorbitan monolaurate	HMDB
Sorbimacrogol laurate 300	HMDB
Tween 20	HMDB
PSML	MeSH
Polysorbate 20	MeSH
Sorbitan derivatives	MeSH
Derivatives, sorbitan	MeSH
Polysorbates	MeSH
Tween 81	MeSH
Polysorbate 80	MeSH
Tweens	MeSH
Monolaurate, polyoxyethylene sorbitan	MeSH
Sorbitan monolaurate, polyoxyethylene	MeSH
Tween 80	MeSH
Tween 85	MeSH

Chemical Formula

C₂₆H₅₀O₁₀

Average Molecular Weight

522.6692

Monoisotopic Molecular Weight

522.34039782

IUPAC Name

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

Traditional Name

peg-80 sorbitan laurate

CAS Registry Number

9005-64-5

SMILES

CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

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

InChI Key

HMFKFHLTUCJZJO-UHFFFAOYSA-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

a small molecule (CPD-3566 )

Ontology

Cytoplasm (HMDB: HMDB0037182)
Cell membrane (HMDB: HMDB0037182)

Biofluid or Excreta

Urine (HMDB: HMDB0037182)

Cellular substructure

Membrane (HMDB: HMDB0037182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037182)

Source

Exogenous

Food

Food (HMDB: HMDB0037182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037182)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037182)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037182)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037182)

Nutrient

Nutrient (HMDB: HMDB0037182)

Industrial application

Drug (HMDB: HMDB0037182)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.013 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
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	60.33 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
DarkChem	[M+H]+	219.813	31661259
DarkChem	[M-H]-	207.036	31661259
DeepCCS	[M+H]+	223.708	30932474
DeepCCS	[M-H]-	221.158	30932474
DeepCCS	[M-2H]-	255.605	30932474
DeepCCS	[M+Na]+	231.895	30932474
AllCCS	[M+H]+	227.2	32859911
AllCCS	[M+H-H2O]+	225.9	32859911
AllCCS	[M+NH4]+	228.3	32859911
AllCCS	[M+Na]+	228.6	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	227.6	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polysorbate 20	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO	3325.3	Standard polar	33892256
Polysorbate 20	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO	3662.0	Standard non polar	33892256
Polysorbate 20	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO	3696.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polysorbate 20,1TMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C)C1OCC(OCCO)C1OCCO	3737.1	Semi standard non polar	33892256
Polysorbate 20,1TMS,isomer #2	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO[Si](C)(C)C)C1OCCO	3747.7	Semi standard non polar	33892256
Polysorbate 20,1TMS,isomer #3	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO[Si](C)(C)C	3750.2	Semi standard non polar	33892256
Polysorbate 20,2TMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C)C1OCC(OCCO[Si](C)(C)C)C1OCCO	3722.5	Semi standard non polar	33892256
Polysorbate 20,2TMS,isomer #2	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C)C1OCC(OCCO)C1OCCO[Si](C)(C)C	3723.1	Semi standard non polar	33892256
Polysorbate 20,2TMS,isomer #3	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO[Si](C)(C)C)C1OCCO[Si](C)(C)C	3723.6	Semi standard non polar	33892256
Polysorbate 20,3TMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C)C1OCC(OCCO[Si](C)(C)C)C1OCCO[Si](C)(C)C	3743.6	Semi standard non polar	33892256
Polysorbate 20,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C(C)(C)C)C1OCC(OCCO)C1OCCO	3980.2	Semi standard non polar	33892256
Polysorbate 20,1TBDMS,isomer #2	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO[Si](C)(C)C(C)(C)C)C1OCCO	3985.1	Semi standard non polar	33892256
Polysorbate 20,1TBDMS,isomer #3	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO[Si](C)(C)C(C)(C)C	3989.1	Semi standard non polar	33892256
Polysorbate 20,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C(C)(C)C)C1OCC(OCCO[Si](C)(C)C(C)(C)C)C1OCCO	4192.3	Semi standard non polar	33892256
Polysorbate 20,2TBDMS,isomer #2	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C(C)(C)C)C1OCC(OCCO)C1OCCO[Si](C)(C)C(C)(C)C	4196.6	Semi standard non polar	33892256
Polysorbate 20,2TBDMS,isomer #3	CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO[Si](C)(C)C(C)(C)C)C1OCCO[Si](C)(C)C(C)(C)C	4198.4	Semi standard non polar	33892256
Polysorbate 20,3TBDMS,isomer #1	CCCCCCCCCCCC(=O)OCCOCC(OCCO[Si](C)(C)C(C)(C)C)C1OCC(OCCO[Si](C)(C)C(C)(C)C)C1OCCO[Si](C)(C)C(C)(C)C	4411.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yl-1672900000-4827f377b7241f93f188	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2491554000-a902fb80e92bfd568fe3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 20 GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 10V, Positive-QTOF	splash10-0229-1846890000-835eddd801c179899cf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 20V, Positive-QTOF	splash10-06si-4963430000-b48bd16b4ca6a6f14b8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 40V, Positive-QTOF	splash10-001i-2432900000-56a56b6f4aea49e0a399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 10V, Negative-QTOF	splash10-007k-1901220000-fe45c92207e2b6570ba6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 20V, Negative-QTOF	splash10-003v-2932820000-615b9eda8ec0e48dd37c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 40V, Negative-QTOF	splash10-03dl-9400100000-4a3cf974a03c944bf2d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 10V, Positive-QTOF	splash10-00di-4212190000-d521cb5431aa65a1b91d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 20V, Positive-QTOF	splash10-057l-7942220000-ca7471dfa36ace770514	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 40V, Positive-QTOF	splash10-052f-9100000000-bbdc1c50cc4dae9a950c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 10V, Negative-QTOF	splash10-006t-1962750000-a0f5fdf702c2c3022d0a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 20V, Negative-QTOF	splash10-05i4-7921240000-3b5d429142684ac5e38f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 20 40V, Negative-QTOF	splash10-06vj-8911200000-b6e9c3744ae8475332f0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB016180

KNApSAcK ID

Not Available

Chemspider ID

391555

KEGG Compound ID

C11624

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polysorbate 20

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1357301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Polysorbate 20 (HMDB0037182)

MOL for HMDB0037182 (Polysorbate 20)

3D MOL for HMDB0037182 (Polysorbate 20)

3D SDF for HMDB0037182 (Polysorbate 20)

3D-SDF for HMDB0037182 (Polysorbate 20)

PDB for HMDB0037182 (Polysorbate 20)

3D PDB for HMDB0037182 (Polysorbate 20)

SMILES for HMDB0037182 (Polysorbate 20)

INCHI for HMDB0037182 (Polysorbate 20)

Structure for HMDB0037182 (Polysorbate 20)

3D Structure for HMDB0037182 (Polysorbate 20)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra