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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:28 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037183

Secondary Accession Numbers

HMDB37183

Metabolite Identification

Common Name

Polysorbate 60

Description

Polysorbate 60 is an emulsifier, opacifier, protective coating, dough conditioner, dispersant, wetting agent, stabiliser, defoamer, poultry scald agent, flavour.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 05061309372D          

 30 30  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   12.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1629   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157   12.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    0.0000 O   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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  6  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  1  0  0  0
 28 15  1  0  0  0  0
 22 28  1  6  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0037183
     RDKit          3D
Polysorbate 60
 72 72  0  0  0  0  0  0  0  0999 V2000
    6.1809    1.9770    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    1.4591    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    1.0938    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.0153    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.2255   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -1.2892   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.8130   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.4146   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.0549   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.3088   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.8175   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.4036   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.8872   -1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.4730   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.0434   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.1056   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4327   -2.8308   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.5238    0.9947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2499   -0.8216    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.4975    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.6785    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3063    1.8928    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    2.6181   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    3.9716   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    3.8224    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.4990    0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5720   -0.9084    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195   -0.9638    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -1.9147    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -3.2310    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    1.3723    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.9417    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.0225    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711    0.5927    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.2765    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    0.6835    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9499   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.4049    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.9000    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.6046   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.6707   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -2.2069   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -1.4631   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.8965   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.6517   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.1819   -3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.2329   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.4837   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.0211   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1017   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.0218   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.5959   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.3933    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -3.4692   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -3.9031    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.2967   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.8882   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.3175    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.0698    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    0.9101    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.6051   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    2.0799   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    2.8528   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.6092    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    4.4667   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    3.1061    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -0.2874    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537   -1.3235    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    0.0188    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -1.6534    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -1.9167    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -3.7582    2.4393 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 18 58  1  1
 20 59  1  0
 20 60  1  0
 21 61  1  6
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END


  Mrv0541 05061309372D          

 30 30  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   12.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1629   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157   12.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    0.0000 O   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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  6  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  1  0  0  0
 28 15  1  0  0  0  0
 22 28  1  6  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037183

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1

> <INCHI_KEY>
CRBBOOXGHMTWOC-NPDDRXJXSA-N

> <FORMULA>
C22H42O8

> <MOLECULAR_WEIGHT>
434.5641

> <EXACT_MASS>
434.28796832

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.159407072403496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.4805129493333324

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.829134209184161

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298452202675463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746206270651208

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
112.16789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037183
     RDKit          3D
Polysorbate 60
 72 72  0  0  0  0  0  0  0  0999 V2000
    6.1809    1.9770    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    1.4591    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    1.0938    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.0153    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.2255   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -1.2892   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.8130   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.4146   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.0549   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.3088   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.8175   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.4036   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.8872   -1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.4730   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.0434   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.1056   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4327   -2.8308   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.5238    0.9947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2499   -0.8216    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.4975    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.6785    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3063    1.8928    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    2.6181   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    3.9716   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    3.8224    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.4990    0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5720   -0.9084    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195   -0.9638    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -1.9147    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -3.2310    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    1.3723    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.9417    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.0225    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711    0.5927    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.2765    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    0.6835    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9499   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.4049    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.9000    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.6046   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.6707   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -2.2069   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -1.4631   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.8965   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.6517   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.1819   -3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.2329   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.4837   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.0211   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1017   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.0218   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.5959   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.3933    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -3.4692   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -3.9031    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.2967   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.8882   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.3175    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.0698    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    0.9101    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.6051   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    2.0799   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    2.8528   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.6092    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    4.4667   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    3.1061    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -0.2874    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537   -1.3235    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    0.0188    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -1.6534    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -1.9167    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -3.7582    2.4393 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 18 58  1  1
 20 59  1  0
 20 60  1  0
 21 61  1  6
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.054  19.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.721  18.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387  19.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.053  18.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280  19.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.614  18.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.948  19.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.282  18.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.615  19.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.949  18.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.283  19.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.078  19.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.854  23.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.546  19.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.533  21.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.284  18.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.618  16.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.617  19.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.388  17.847   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.616  18.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.951  18.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.358  18.991   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.704  20.982   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.709  24.065   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.617  20.675   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.616  16.825   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.920  18.008   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.678  20.498   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.950  19.135   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.112  16.833   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   20                                                       
CONECT   12   14   23                                                       
CONECT   13   15   24                                                       
CONECT   14   12   27                                                       
CONECT   15   13   28                                                       
CONECT   16   18   29                                                       
CONECT   17   19   30                                                       
CONECT   18   16   21   25                                                  
CONECT   19   17   22   27                                                  
CONECT   20   11   26   29                                                  
CONECT   21   18   22   30                                                  
CONECT   22   19   21   28                                                  
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   14   19                                                       
CONECT   28   15   22                                                       
CONECT   29   16   20                                                       
CONECT   30   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0037183
HETATM    1  C1  UNL     1       6.181   1.977   2.500  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.494   1.459   1.970  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.436   1.094   0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.421   0.015   0.215  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.503  -0.226  -1.296  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.507  -1.289  -1.638  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.107  -0.813  -1.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.714   0.415  -1.906  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.448   1.055  -1.530  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.206   0.309  -1.627  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.980  -0.818  -0.692  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.384  -1.404  -1.014  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.037  -0.887  -1.942  1.00  0.00           O  
HETATM   14  O2  UNL     1      -0.869  -2.473  -0.293  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.114  -3.043  -0.553  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.270  -2.106  -0.400  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.433  -2.831  -0.703  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.381  -1.524   0.995  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.250  -0.822   1.277  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.382   0.498   0.959  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.769   0.679   0.357  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.306   1.893   0.774  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.637   2.618  -0.365  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.236   3.972  -0.003  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.395   3.822   0.753  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.490  -0.499   0.974  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.572  -0.908   0.216  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.719  -0.964   0.963  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.677  -1.915   2.126  1.00  0.00           C  
HETATM   30  O8  UNL     1      -6.442  -3.231   1.721  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.319   1.372   2.222  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.259   1.942   3.625  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.998   3.023   2.232  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.871   0.593   2.530  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.237   2.276   2.075  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.426   0.684   0.236  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.254   1.950  -0.154  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.422   0.405   0.427  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.610  -0.900   0.776  1.00  0.00           H  
HETATM   40  H10 UNL     1       7.535  -0.605  -1.548  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.340   0.671  -1.885  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.747  -2.207  -1.066  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.478  -1.463  -2.728  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.943  -0.896  -0.145  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.478  -1.652  -1.707  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.744   0.182  -3.030  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.501   1.233  -1.841  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.552   1.484  -0.474  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.289   2.021  -2.148  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.072  -0.102  -2.683  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.325   1.022  -1.526  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.715  -1.596  -0.645  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.853  -0.393   0.373  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.181  -3.469  -1.583  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.297  -3.903   0.130  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.191  -1.297  -1.149  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.570  -2.888  -1.673  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.572  -2.318   1.750  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.416   1.070   1.933  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.586   0.910   0.326  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.744   0.605  -0.729  1.00  0.00           H  
HETATM   62  H32 UNL     1      -5.330   2.080  -1.017  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.735   2.853  -0.988  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.495   4.609   0.492  1.00  0.00           H  
HETATM   65  H35 UNL     1      -5.523   4.467  -0.954  1.00  0.00           H  
HETATM   66  H36 UNL     1      -6.954   3.106   0.372  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.746  -0.287   2.033  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.554  -1.324   0.297  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.062   0.019   1.344  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.962  -1.653   2.910  1.00  0.00           H  
HETATM   71  H41 UNL     1      -7.697  -1.917   2.592  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.984  -3.758   2.439  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   54   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   26   58
CONECT   19   20
CONECT   20   21   59   60
CONECT   21   22   26   61
CONECT   22   23
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   66
CONECT   26   27   67
CONECT   27   28
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   72
END

HMDB0037183
     RDKit          3D
Polysorbate 60
 72 72  0  0  0  0  0  0  0  0999 V2000
    6.1809    1.9770    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    1.4591    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4363    1.0938    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    0.0153    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.2255   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -1.2892   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.8130   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.4146   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.0549   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.3088   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.8175   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.4036   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.8872   -1.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.4730   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.0434   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.1056   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4327   -2.8308   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -1.5238    0.9947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2499   -0.8216    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.4975    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.6785    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3063    1.8928    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    2.6181   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    3.9716   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    3.8224    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.4990    0.9736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5720   -0.9084    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195   -0.9638    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6770   -1.9147    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -3.2310    1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    1.3723    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.9417    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    3.0225    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711    0.5927    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.2765    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    0.6835    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9499   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.4049    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.9000    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.6046   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.6707   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -2.2069   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -1.4631   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.8965   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.6517   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.1819   -3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.2329   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    1.4837   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.0211   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1017   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.0218   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.5959   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534   -0.3933    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -3.4692   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -3.9031    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.2967   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.8882   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.3175    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.0698    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    0.9101    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.6051   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    2.0799   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    2.8528   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    4.6092    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    4.4667   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543    3.1061    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -0.2874    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537   -1.3235    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    0.0188    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -1.6534    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -1.9167    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -3.7582    2.4393 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  6
 17 57  1  0
 18 58  1  1
 20 59  1  0
 20 60  1  0
 21 61  1  6
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polysorbic acid 60	Generator
e435	HMDB
PEG-60 sorbitan stearate	HMDB
POE(20) sorbitan monostearate	HMDB
Polyoxyethylene (60) sorbitan monostearate	HMDB
Polyoxyethylene sorbitan monostearate	HMDB
Sorbomacrogol stearate 300	HMDB
Tween 60	HMDB
(2R)-2-[(2R,3R,4S)-3,4-Bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoic acid	Generator

Chemical Formula

C₂₂H₄₂O₈

Average Molecular Weight

434.5641

Monoisotopic Molecular Weight

434.28796832

IUPAC Name

(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

Traditional Name

(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

CAS Registry Number

9005-67-8

SMILES

CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO

InChI Identifier

InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1

InChI Key

CRBBOOXGHMTWOC-NPDDRXJXSA-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
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
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

Bitter

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037183)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037183)

Source

Exogenous

Exogenous (HMDB: HMDB0037183)

Food

Food (HMDB: HMDB0037183)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037183)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037183)

Lipid metabolism pathway (HMDB: HMDB0037183)

Biochemical process

Lipid transport (HMDB: HMDB0037183)

Role

Biological role

Energy source (HMDB: HMDB0037183)

Industrial application

Personal care product

Cosmetic (HMDB: HMDB0037183)

Drug (HMDB: HMDB0037183)

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
Water Solubility	0.076 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	112.17 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	201.427	31661259
DarkChem	[M-H]-	194.753	31661259
DeepCCS	[M+H]+	208.971	30932474
DeepCCS	[M-H]-	206.613	30932474
DeepCCS	[M-2H]-	240.202	30932474
DeepCCS	[M+Na]+	215.781	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	207.6	32859911
AllCCS	[M+Na-2H]-	209.3	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.0 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8944 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	54.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2870.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	600.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	608.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	274.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1226.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1694.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	429.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	436.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	221.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	117.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	54.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polysorbate 60	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO	3660.3	Standard polar	33892256
Polysorbate 60	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO	3200.4	Standard non polar	33892256
Polysorbate 60	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO	3126.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polysorbate 60,1TMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C)[C@H]1OC[C@H](OCCO)[C@H]1OCCO	3132.8	Semi standard non polar	33892256
Polysorbate 60,1TMS,isomer #2	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO[Si](C)(C)C)[C@H]1OCCO	3181.5	Semi standard non polar	33892256
Polysorbate 60,1TMS,isomer #3	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO[Si](C)(C)C	3175.3	Semi standard non polar	33892256
Polysorbate 60,2TMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C)[C@H]1OC[C@H](OCCO[Si](C)(C)C)[C@H]1OCCO	3184.4	Semi standard non polar	33892256
Polysorbate 60,2TMS,isomer #2	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C)[C@H]1OC[C@H](OCCO)[C@H]1OCCO[Si](C)(C)C	3170.8	Semi standard non polar	33892256
Polysorbate 60,2TMS,isomer #3	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO[Si](C)(C)C)[C@H]1OCCO[Si](C)(C)C	3234.2	Semi standard non polar	33892256
Polysorbate 60,3TMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C)[C@H]1OC[C@H](OCCO[Si](C)(C)C)[C@H]1OCCO[Si](C)(C)C	3200.9	Semi standard non polar	33892256
Polysorbate 60,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC[C@H](OCCO)[C@H]1OCCO	3349.3	Semi standard non polar	33892256
Polysorbate 60,1TBDMS,isomer #2	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]1OCCO	3400.9	Semi standard non polar	33892256
Polysorbate 60,1TBDMS,isomer #3	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO[Si](C)(C)C(C)(C)C	3398.6	Semi standard non polar	33892256
Polysorbate 60,2TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]1OCCO	3627.7	Semi standard non polar	33892256
Polysorbate 60,2TBDMS,isomer #2	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC[C@H](OCCO)[C@H]1OCCO[Si](C)(C)C(C)(C)C	3618.5	Semi standard non polar	33892256
Polysorbate 60,2TBDMS,isomer #3	CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]1OCCO[Si](C)(C)C(C)(C)C	3696.4	Semi standard non polar	33892256
Polysorbate 60,3TBDMS,isomer #1	CCCCCCCCCCCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC[C@H](OCCO[Si](C)(C)C(C)(C)C)[C@H]1OCCO[Si](C)(C)C(C)(C)C	3915.0	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 60 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-2911100000-423640d9d28653c447dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 60 GC-MS (3 TMS) - 70eV, Positive	splash10-052r-3905224000-21d4f3f0ebc3da5b2f5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 60 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polysorbate 60 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 60 10V, Positive-QTOF	splash10-000i-1773900000-7658305b424bfab18341	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 20V, Positive-QTOF	splash10-00m3-2941100000-fca3199396b69eec48d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 40V, Positive-QTOF	splash10-0005-4915000000-c8669a6456ea00a054fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 10V, Negative-QTOF	splash10-001j-1920200000-08018bf25580e7092c3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 20V, Negative-QTOF	splash10-000t-1910000000-ad8dc934068b34929899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 40V, Negative-QTOF	splash10-03dm-9700000000-d33797d462b3ab42e574	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 10V, Positive-QTOF	splash10-000i-3101900000-058192223c70786bcc23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 20V, Positive-QTOF	splash10-052f-9631300000-cdb5223fea10e2df2afe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 40V, Positive-QTOF	splash10-052f-9000000000-ec1e93df781266415ef4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 10V, Negative-QTOF	splash10-003r-0109400000-700e415e1f5f5825fc23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 20V, Negative-QTOF	splash10-001l-6932600000-0cc0367d54928754a82f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polysorbate 60 40V, Negative-QTOF	splash10-0005-3910000000-4c636ca59829f3903233	2021-09-24	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

FDB016182

KNApSAcK ID

Not Available

Chemspider ID

17215564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polysorbate

METLIN ID

Not Available

PubChem Compound

22833389

PDB ID

Not Available

ChEBI ID

53425

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)

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 60 (HMDB0037183)

MOL for HMDB0037183 (Polysorbate 60)

3D MOL for HMDB0037183 (Polysorbate 60)

3D SDF for HMDB0037183 (Polysorbate 60)

3D-SDF for HMDB0037183 (Polysorbate 60)

PDB for HMDB0037183 (Polysorbate 60)

3D PDB for HMDB0037183 (Polysorbate 60)

SMILES for HMDB0037183 (Polysorbate 60)

INCHI for HMDB0037183 (Polysorbate 60)

Structure for HMDB0037183 (Polysorbate 60)

3D Structure for HMDB0037183 (Polysorbate 60)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra