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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:00 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032475

Secondary Accession Numbers

HMDB32475

Metabolite Identification

Common Name

Polyoxyethylene dioleate

Description

Polyoxyethylene dioleate, also known as dioleoyl ethylene glycol or doleg, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Polyoxyethylene dioleate.

Structure

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


  Mrv0541 05061306322D          

 42 41  0  0  0  0            999 V2000
  -11.1888    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
M  END

HMDB0032475
     RDKit          3D
Polyoxyethylene dioleate
112111  0  0  0  0  0  0  0  0999 V2000
   12.1460    1.6813   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    2.4087   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371    1.6784   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.4447   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -0.7340   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7274   -1.3819   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -1.9089    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2334   -2.8902    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -3.5032    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -3.3249    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -2.4894    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -3.1906    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -2.1776    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.5455   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -0.6169   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.5842   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.3029    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.5323    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.6765    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.3235    1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3079    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.7035    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1663    2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    1.9904    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.2234    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.4574    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    2.6019   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.4221    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.7767    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691    2.1966    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    1.1171   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331    0.7078   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    1.9350   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735    2.4565   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    1.9130    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    1.6736    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7733    0.7517   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660   -0.6402   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5606   -1.3743   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1083   -2.7914   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7559   -3.6229   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2452   -3.6901   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    2.4885   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047    1.3100   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    0.9373   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    3.4300   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768    2.6140   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0818    2.4271    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    1.5252    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    0.7177   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    0.1976    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -1.4736   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -0.4789   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4929   -4.1435    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 42112  1  0
M  END


  Mrv0541 05061306322D          

 42 41  0  0  0  0            999 V2000
  -11.1888    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  2  0  0  0  0
 41 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032475

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-

> <INCHI_KEY>
NKSOSPOXQKNIKJ-CLFAGFIQSA-N

> <FORMULA>
C38H70O4

> <MOLECULAR_WEIGHT>
590.96

> <EXACT_MASS>
590.527410728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
78.61664940356556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
13.68786007066667

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736794489374245

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
182.37360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032475
     RDKit          3D
Polyoxyethylene dioleate
112111  0  0  0  0  0  0  0  0999 V2000
   12.1460    1.6813   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    2.4087   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371    1.6784   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.4447   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -0.7340   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7274   -1.3819   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -1.9089    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2334   -2.8902    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -3.5032    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -3.3249    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -2.4894    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -3.1906    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -2.1776    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.5455   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -0.6169   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.5842   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.3029    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.5323    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.6765    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.3235    1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3079    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.7035    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1663    2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    1.9904    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.2234    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.4574    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    2.6019   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.4221    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.7767    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691    2.1966    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    1.1171   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331    0.7078   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    1.9350   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735    2.4565   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    1.9130    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    1.6736    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7733    0.7517   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660   -0.6402   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5606   -1.3743   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1083   -2.7914   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7559   -3.6229   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2452   -3.6901   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    2.4885   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047    1.3100   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    0.9373   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    3.4300   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768    2.6140   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0818    2.4271    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    1.5252    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    0.7177   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    0.1976    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -1.4736   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -0.4789   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -0.6542   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.2451   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897   -0.9898    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2511   -2.3235    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -3.7753    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323   -2.5693    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -4.1435    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -3.8410    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081   -1.7965    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.7626    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -3.8955    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -3.5810    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.4362    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -2.6010    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -1.0555   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -2.4035   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -0.3197   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -1.2343   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    1.1871   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5194   -0.0535   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.4507    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.1043    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    2.6448    3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    2.5098    3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8431    3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.9731   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.6771    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    3.2858   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.2925   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    4.1265    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    4.1856   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.9686    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    3.5061    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    1.7503    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    3.0750    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.2217    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    1.4231   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.0162   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793    0.2358    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9885    2.4265   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8847    3.3737   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1471    2.7143    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7792    0.9841    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1210    2.6268    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8881    0.6550   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8746   -1.1268    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6629   -1.3202   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0404   -0.8612   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0109   -2.8278   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2540   -3.2624   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4773   -3.2083    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3238   -4.6613   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5701   -3.1646   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7620   -3.1849   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5528   -4.7517   -1.0509 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 42112  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     -20.886  16.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  -2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.552  15.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.125  -1.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.552  14.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.125  -0.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.218  13.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.791   0.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.218  12.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.791   2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.885  11.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.457   2.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.885   9.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.457   4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.551   8.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.124   5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.121   7.438   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.121   8.978   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   37                                                       
CONECT   34   32   38                                                       
CONECT   35   36   41                                                       
CONECT   36   35   42                                                       
CONECT   37   33   39   41                                                  
CONECT   38   34   40   42                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   35   37                                                       
CONECT   42   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0032475
HETATM    1  C1  UNL     1      12.146   1.681  -2.580  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.204   2.409  -1.714  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.737   1.678  -0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.976   0.445  -0.727  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.593  -0.734  -1.356  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.727  -1.382  -0.642  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.349  -1.909   0.752  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.233  -2.890   0.664  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.798  -3.503   1.926  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.590  -3.325   2.416  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.575  -2.489   1.747  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.334  -3.191   1.316  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.346  -2.178   0.658  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.913  -1.546  -0.537  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.094  -0.617  -1.320  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.496   0.584  -0.715  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.407   0.303   0.231  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.871   1.532   0.898  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.332   2.677   0.771  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.777   1.324   1.711  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.110   2.308   2.457  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.079   1.703   3.163  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.000   1.166   2.225  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.663   1.990   1.329  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.424   3.223   1.385  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.611   1.457   0.347  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.345   2.602  -0.341  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.128   3.422   0.609  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.165   2.777   1.429  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.369   2.197   0.818  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.252   1.117  -0.194  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.733   0.708  -0.550  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.414   1.935  -1.029  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.473   2.456  -0.470  1.00  0.00           C  
HETATM   35  C31 UNL     1     -10.160   1.913   0.711  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.603   1.674   0.319  1.00  0.00           C  
HETATM   37  C33 UNL     1     -11.773   0.752  -0.830  1.00  0.00           C  
HETATM   38  C34 UNL     1     -11.266  -0.640  -0.652  1.00  0.00           C  
HETATM   39  C35 UNL     1     -11.561  -1.374  -1.956  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.108  -2.791  -1.929  1.00  0.00           C  
HETATM   41  C37 UNL     1     -11.756  -3.623  -0.850  1.00  0.00           C  
HETATM   42  C38 UNL     1     -13.245  -3.690  -0.963  1.00  0.00           C  
HETATM   43  H1  UNL     1      12.871   2.489  -2.985  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.705   1.310  -3.555  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.799   0.937  -2.098  1.00  0.00           H  
HETATM   46  H4  UNL     1      11.614   3.430  -1.428  1.00  0.00           H  
HETATM   47  H5  UNL     1      10.277   2.614  -2.354  1.00  0.00           H  
HETATM   48  H6  UNL     1      10.082   2.427   0.068  1.00  0.00           H  
HETATM   49  H7  UNL     1      11.594   1.525   0.215  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.081   0.718  -1.394  1.00  0.00           H  
HETATM   51  H9  UNL     1       9.449   0.198   0.241  1.00  0.00           H  
HETATM   52  H10 UNL     1       9.763  -1.474  -1.580  1.00  0.00           H  
HETATM   53  H11 UNL     1      10.957  -0.479  -2.371  1.00  0.00           H  
HETATM   54  H12 UNL     1      12.528  -0.654  -0.465  1.00  0.00           H  
HETATM   55  H13 UNL     1      12.069  -2.245  -1.276  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.990  -0.990   1.303  1.00  0.00           H  
HETATM   57  H15 UNL     1      12.251  -2.324   1.214  1.00  0.00           H  
HETATM   58  H16 UNL     1      10.693  -3.775   0.083  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.432  -2.569   0.008  1.00  0.00           H  
HETATM   60  H18 UNL     1      10.493  -4.143   2.500  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.368  -3.841   3.371  1.00  0.00           H  
HETATM   62  H20 UNL     1       7.208  -1.797   2.599  1.00  0.00           H  
HETATM   63  H21 UNL     1       8.004  -1.763   1.049  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.564  -3.895   0.521  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.782  -3.581   2.178  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.262  -1.436   1.534  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.368  -2.601   0.503  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.911  -1.056  -0.333  1.00  0.00           H  
HETATM   69  H27 UNL     1       6.191  -2.403  -1.248  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.736  -0.320  -2.227  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.281  -1.234  -1.845  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.046   1.187  -1.574  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.262   1.304  -0.314  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.519  -0.053  -0.426  1.00  0.00           H  
HETATM   75  H33 UNL     1       3.481  -0.451   0.980  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.786   3.104   1.804  1.00  0.00           H  
HETATM   77  H35 UNL     1       1.845   2.645   3.234  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.541   2.510   3.768  1.00  0.00           H  
HETATM   79  H37 UNL     1       0.254   0.843   3.790  1.00  0.00           H  
HETATM   80  H38 UNL     1      -2.021   0.973  -0.485  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.296   0.677   0.729  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.482   3.286  -0.698  1.00  0.00           H  
HETATM   83  H41 UNL     1      -3.830   2.293  -1.242  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.493   4.126   1.233  1.00  0.00           H  
HETATM   85  H43 UNL     1      -4.689   4.186  -0.049  1.00  0.00           H  
HETATM   86  H44 UNL     1      -4.717   1.969   2.098  1.00  0.00           H  
HETATM   87  H45 UNL     1      -5.545   3.506   2.236  1.00  0.00           H  
HETATM   88  H46 UNL     1      -7.023   1.750   1.653  1.00  0.00           H  
HETATM   89  H47 UNL     1      -6.967   3.075   0.387  1.00  0.00           H  
HETATM   90  H48 UNL     1      -5.739   0.222   0.166  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.830   1.423  -1.152  1.00  0.00           H  
HETATM   92  H50 UNL     1      -7.684  -0.016  -1.383  1.00  0.00           H  
HETATM   93  H51 UNL     1      -8.179   0.236   0.310  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.988   2.426  -1.912  1.00  0.00           H  
HETATM   95  H53 UNL     1      -9.885   3.374  -0.921  1.00  0.00           H  
HETATM   96  H54 UNL     1     -10.147   2.714   1.515  1.00  0.00           H  
HETATM   97  H55 UNL     1      -9.779   0.984   1.120  1.00  0.00           H  
HETATM   98  H56 UNL     1     -12.121   2.627   0.075  1.00  0.00           H  
HETATM   99  H57 UNL     1     -12.093   1.225   1.215  1.00  0.00           H  
HETATM  100  H58 UNL     1     -12.888   0.655  -0.998  1.00  0.00           H  
HETATM  101  H59 UNL     1     -11.306   1.191  -1.764  1.00  0.00           H  
HETATM  102  H60 UNL     1     -10.221  -0.749  -0.373  1.00  0.00           H  
HETATM  103  H61 UNL     1     -11.875  -1.127   0.142  1.00  0.00           H  
HETATM  104  H62 UNL     1     -12.663  -1.320  -2.135  1.00  0.00           H  
HETATM  105  H63 UNL     1     -11.040  -0.861  -2.788  1.00  0.00           H  
HETATM  106  H64 UNL     1     -10.011  -2.828  -1.742  1.00  0.00           H  
HETATM  107  H65 UNL     1     -11.254  -3.262  -2.924  1.00  0.00           H  
HETATM  108  H66 UNL     1     -11.477  -3.208   0.151  1.00  0.00           H  
HETATM  109  H67 UNL     1     -11.324  -4.661  -0.915  1.00  0.00           H  
HETATM  110  H68 UNL     1     -13.570  -3.165  -1.903  1.00  0.00           H  
HETATM  111  H69 UNL     1     -13.762  -3.185  -0.105  1.00  0.00           H  
HETATM  112  H70 UNL     1     -13.553  -4.752  -1.051  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   10   60
CONECT   10   11   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   34   94
CONECT   34   35   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42  110  111  112
END

HMDB0032475
     RDKit          3D
Polyoxyethylene dioleate
112111  0  0  0  0  0  0  0  0999 V2000
   12.1460    1.6813   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2044    2.4087   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371    1.6784   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    0.4447   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -0.7340   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7274   -1.3819   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -1.9089    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2334   -2.8902    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7983   -3.5032    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -3.3249    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -2.4894    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -3.1906    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -2.1776    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -1.5455   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -0.6169   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    0.5842   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.3029    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.5323    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.6765    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.3235    1.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3079    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.7035    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.1663    2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    1.9904    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.2234    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    1.4574    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    2.6019   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    3.4221    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650    2.7767    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691    2.1966    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    1.1171   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331    0.7078   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141    1.9350   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4735    2.4565   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600    1.9130    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    1.6736    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7733    0.7517   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660   -0.6402   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5606   -1.3743   -1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1083   -2.7914   -1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7559   -3.6229   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2452   -3.6901   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    2.4885   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047    1.3100   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    0.9373   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    3.4300   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768    2.6140   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0818    2.4271    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    1.5252    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    0.7177   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    0.1976    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   -1.4736   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -0.4789   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -0.6542   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.2451   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897   -0.9898    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2511   -2.3235    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926   -3.7753    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323   -2.5693    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -4.1435    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -3.8410    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081   -1.7965    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.7626    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638   -3.8955    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -3.5810    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.4362    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -2.6010    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -1.0555   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -2.4035   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -0.3197   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -1.2343   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    1.1871   -1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    1.3037   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.0535   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.4507    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.1043    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    2.6448    3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    2.5098    3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    0.8431    3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    0.9731   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.6771    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    3.2858   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    2.2925   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    4.1265    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    4.1856   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.9686    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    3.5061    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    1.7503    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    3.0750    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387    0.2217    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    1.4231   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842   -0.0162   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793    0.2358    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9885    2.4265   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8847    3.3737   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1471    2.7143    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7792    0.9841    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1210    2.6268    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0927    1.2252    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8881    0.6550   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3065    1.1914   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2211   -0.7494   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8746   -1.1268    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6629   -1.3202   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0404   -0.8612   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0109   -2.8278   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2540   -3.2624   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4773   -3.2083    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3238   -4.6613   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5701   -3.1646   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7620   -3.1849   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5528   -4.7517   -1.0509 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
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  8  9  1  0
  9 10  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polyoxyethylene dioleic acid	Generator
2-[(9Z)-Octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoic acid	HMDB
Dioleoyl ethylene glycol	HMDB
DOlEG	HMDB

Chemical Formula

C₃₈H₇₀O₄

Average Molecular Weight

590.96

Monoisotopic Molecular Weight

590.527410728

IUPAC Name

2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

Traditional Name

2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

CAS Registry Number

9005-07-6

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-

InChI Key

NKSOSPOXQKNIKJ-CLFAGFIQSA-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
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032475)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032475)

Source

Endogenous

Endogenous (HMDB: HMDB0032475)

Animal

Animal (HMDB: HMDB0032475)

Exogenous

Food

Food (HMDB: HMDB0032475)

Exogenous (HMDB: HMDB0032475)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032475)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032475)

Lipid metabolism pathway (HMDB: HMDB0032475)

Cellular process

Cell signaling (HMDB: HMDB0032475)

Biochemical process

Lipid transport (HMDB: HMDB0032475)

Role

Biological role

Energy source (HMDB: HMDB0032475)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032475)

Physical Properties

State

Not Available

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	7.7e-06 g/L	ALOGPS
logP	10.64	ALOGPS
logP	13.69	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	182.37 m³·mol⁻¹	ChemAxon
Polarizability	78.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.864	31661259
DarkChem	[M-H]-	246.956	31661259
DeepCCS	[M+H]+	256.309	30932474
DeepCCS	[M-H]-	253.418	30932474
DeepCCS	[M-2H]-	288.24	30932474
DeepCCS	[M+Na]+	263.47	30932474
AllCCS	[M+H]+	259.6	32859911
AllCCS	[M+H-H2O]+	259.0	32859911
AllCCS	[M+NH4]+	260.1	32859911
AllCCS	[M+Na]+	260.2	32859911
AllCCS	[M-H]-	242.1	32859911
AllCCS	[M+Na-2H]-	247.6	32859911
AllCCS	[M+HCOO]-	253.8	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.	8.24 minutes	32390414
Predicted by Siyang on May 30, 2022	45.8454 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5786.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1235.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	491.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	660.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1137.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2070.5 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	1539.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4386.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1236.5 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	3492.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1585.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	880.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1017.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1142.7 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	10.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyoxyethylene dioleate	CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC	4421.8	Standard polar	33892256
Polyoxyethylene dioleate	CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC	3950.2	Standard non polar	33892256
Polyoxyethylene dioleate	CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC	4204.1	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 - Polyoxyethylene dioleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvr-4394200000-b4eed278d2603a04ca6a	2017-09-01	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 - Polyoxyethylene dioleate 10V, Positive-QTOF	splash10-00kf-0095080000-56d82c9fac9cd3bae753	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Positive-QTOF	splash10-01b9-2292110000-30aa64eef02d8247672a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Positive-QTOF	splash10-00y0-2390210000-801e414eb1939854d140	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Negative-QTOF	splash10-01q0-0091040000-4177571f036369c18de3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Negative-QTOF	splash10-03ei-0092010000-f85efefae183c03d6568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Negative-QTOF	splash10-03el-3090000000-8bf6bc91460d350e5327	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Positive-QTOF	splash10-0006-1225190000-dc8dc10c58a58ca243a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Positive-QTOF	splash10-0a6u-7539430000-8dffc19c0496a1a1ec76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Positive-QTOF	splash10-054o-9102110000-bbb8cc3d22b34fe7ccbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 10V, Negative-QTOF	splash10-000j-0092060000-4aadacfce34c6440f5b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 20V, Negative-QTOF	splash10-01p5-2092010000-d858de729f3f8c05bd2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene dioleate 40V, Negative-QTOF	splash10-05ai-4092000000-01ce7ecdca2eadfe0068	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB010106

KNApSAcK ID

Not Available

Chemspider ID

17215399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5378708

PDB ID

Not Available

ChEBI ID

53424

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Polyoxyethylene dioleate (HMDB0032475)

MOL for HMDB0032475 (Polyoxyethylene dioleate)

3D MOL for HMDB0032475 (Polyoxyethylene dioleate)

3D SDF for HMDB0032475 (Polyoxyethylene dioleate)

3D-SDF for HMDB0032475 (Polyoxyethylene dioleate)

PDB for HMDB0032475 (Polyoxyethylene dioleate)

3D PDB for HMDB0032475 (Polyoxyethylene dioleate)

SMILES for HMDB0032475 (Polyoxyethylene dioleate)

INCHI for HMDB0032475 (Polyoxyethylene dioleate)

Structure for HMDB0032475 (Polyoxyethylene dioleate)

3D Structure for HMDB0032475 (Polyoxyethylene dioleate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra