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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:15 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029886

Secondary Accession Numbers

HMDB29886

Metabolite Identification

Common Name

Sorbitan oleate

Description

Sorbitan oleate 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 small amount of articles have been published on Sorbitan oleate.

Structure

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


  Mrv0541 05061304532D          

 30 30  0  0  0  0            999 V2000
   -7.5906    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    8.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    9.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    7.6202    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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0029886
     RDKit          3D
Sorbitan oleate
 74 74  0  0  0  0  0  0  0  0999 V2000
    7.7666    0.2554   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -0.7152   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.6515   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -2.4096   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -3.3481   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.8880    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.9098    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.5520   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.1764   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.2813    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.9977    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.0167    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.7116    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    2.0020    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    2.7346    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.8126    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.4987    2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.6824    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -0.1410    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    0.8430    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.2493    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5420    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    1.9359    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.0456   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.4108   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.4268   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -1.7088   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -1.6014   -3.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5457   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -2.2253   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    0.5415   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185   -0.1612   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.1760   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.2650   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386   -0.1205   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -1.0279    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163   -2.4145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -3.0825   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -1.8247   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -4.2830   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -3.8070   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -2.6151    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -3.8257    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.3384   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.7496    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.5484   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.0286    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1966   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.7044    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3434   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.0009   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    0.9756    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.5663    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    2.7867    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.7586    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.9345    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.1149   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    3.7755    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    2.2238    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    3.4382    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    3.3491    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.6022    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.8945    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    0.5281    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601   -0.8557    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2768    0.2114    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    2.3794    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    0.1018   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.7536   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    0.0376   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.6161   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715   -2.2657   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.9032   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904   -2.8000   -0.0408 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  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
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END


  Mrv0541 05061304532D          

 30 30  0  0  0  0            999 V2000
   -7.5906    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    8.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    9.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    7.6202    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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+

> <INCHI_KEY>
NWGKJDSIEKMTRX-MDZDMXLPSA-N

> <FORMULA>
C24H44O6

> <MOLECULAR_WEIGHT>
428.6026

> <EXACT_MASS>
428.31378914

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.796119001853704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.879954299333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.80349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monooleate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029886
     RDKit          3D
Sorbitan oleate
 74 74  0  0  0  0  0  0  0  0999 V2000
    7.7666    0.2554   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -0.7152   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.6515   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -2.4096   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -3.3481   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.8880    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.9098    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.5520   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.1764   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.2813    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.9977    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.0167    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.7116    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    2.0020    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    2.7346    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.8126    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.4987    2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.6824    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -0.1410    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    0.8430    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.2493    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5420    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    1.9359    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.0456   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.4108   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.4268   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -1.7088   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -1.6014   -3.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5457   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -2.2253   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    0.5415   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185   -0.1612   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.1760   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.2650   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386   -0.1205   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -1.0279    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163   -2.4145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -3.0825   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -1.8247   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -4.2830   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -3.8070   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -2.6151    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -3.8257    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.3384   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.7496    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.5484   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.0286    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1966   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.7044    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3434   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.0009   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    0.9756    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.5663    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    2.7867    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.7586    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.9345    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.1149   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    3.7755    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    2.2238    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    3.4382    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    3.3491    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.6022    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.8945    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    0.5281    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601   -0.8557    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2768    0.2114    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    2.3794    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    0.1018   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.7536   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    0.0376   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.6161   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715   -2.2657   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.9032   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904   -2.8000   -0.0408 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  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
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  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     -14.169  16.526   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.835  15.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.502  16.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.168  15.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.834  16.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.501  15.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.167  16.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.833  15.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.500  16.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.166  15.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.832  16.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.501  15.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.835  16.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.169  15.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.502  16.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.836  15.756   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.170  16.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.505  13.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.171  15.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.275  15.238   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.504  16.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.503  15.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.245  16.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.838  15.756   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.807  15.399   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.504  18.066   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.503  14.216   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.565  17.889   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.837  16.526   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.999  14.224   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   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   22                                                       
CONECT   18   20   30                                                       
CONECT   19   21   29                                                       
CONECT   20   18   23   25                                                  
CONECT   21   19   24   26                                                  
CONECT   22   17   27   29                                                  
CONECT   23   20   24   28                                                  
CONECT   24   21   23   30                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   19   22                                                       
CONECT   30   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0029886
HETATM    1  C1  UNL     1       7.767   0.255  -2.192  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.706  -0.715  -1.515  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.885  -1.651  -0.654  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.897  -2.410  -1.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.050  -3.348  -0.750  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.228  -2.888   0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.175  -1.910   0.104  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.508  -0.552  -0.400  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.162   0.176  -0.484  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.940   1.281   0.209  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.618   1.998   0.126  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.050   2.017   1.533  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.272   2.712   1.604  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.255   2.002   0.725  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.569   2.735   0.818  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.146   2.813   2.187  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.436   1.499   2.829  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.426   0.682   2.028  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.005  -0.141   1.192  1.00  0.00           O  
HETATM   20  O2  UNL     1      -5.756   0.843   2.214  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.844   0.249   1.622  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.133   0.542   0.225  1.00  0.00           C  
HETATM   23  O3  UNL     1      -7.317   1.936   0.021  1.00  0.00           O  
HETATM   24  C21 UNL     1      -6.493  -0.046  -0.921  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.283   0.411  -1.359  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.826  -0.427  -2.338  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.643  -1.709  -2.286  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.663  -1.601  -3.230  1.00  0.00           O  
HETATM   29  C24 UNL     1      -6.297  -1.546  -0.903  1.00  0.00           C  
HETATM   30  O6  UNL     1      -7.505  -2.225  -0.842  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.986   0.542  -1.451  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.319  -0.161  -3.115  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.356   1.176  -2.402  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.332  -1.265  -2.249  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.339  -0.120  -0.815  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.329  -1.028   0.063  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.516  -2.415  -0.151  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.590  -3.083  -2.165  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.355  -1.825  -2.251  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.657  -4.283  -0.474  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.332  -3.807  -1.523  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.853  -2.615   1.281  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.689  -3.826   0.772  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.402  -2.338  -0.613  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.523  -1.750   1.038  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.851  -0.548  -1.426  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.164   0.029   0.277  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.370  -0.197  -1.110  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.691   1.704   0.852  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.928   1.343  -0.483  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.716   3.001  -0.287  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.007   0.976   1.951  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.753   2.566   2.224  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.589   2.787   2.652  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.112   3.759   1.250  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.316   0.934   0.927  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.932   2.115  -0.348  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.375   3.776   0.469  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.333   2.224   0.165  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.566   3.438   2.887  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.133   3.349   2.087  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.880   1.602   3.839  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.508   0.895   2.927  1.00  0.00           H  
HETATM   64  H34 UNL     1      -7.738   0.528   2.291  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.760  -0.856   1.847  1.00  0.00           H  
HETATM   66  H36 UNL     1      -8.277   0.211   0.127  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.331   2.379   0.918  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.190   0.102  -1.828  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.765  -0.754  -2.128  1.00  0.00           H  
HETATM   70  H40 UNL     1      -4.922   0.038  -3.341  1.00  0.00           H  
HETATM   71  H41 UNL     1      -5.045  -2.616  -2.358  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.371  -2.266  -3.128  1.00  0.00           H  
HETATM   73  H43 UNL     1      -5.540  -1.903  -0.193  1.00  0.00           H  
HETATM   74  H44 UNL     1      -7.490  -2.800  -0.041  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   10   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   64   65
CONECT   22   23   24   66
CONECT   23   67
CONECT   24   25   29   68
CONECT   25   26
CONECT   26   27   69   70
CONECT   27   28   29   71
CONECT   28   72
CONECT   29   30   73
CONECT   30   74
END

HMDB0029886
     RDKit          3D
Sorbitan oleate
 74 74  0  0  0  0  0  0  0  0999 V2000
    7.7666    0.2554   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -0.7152   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.6515   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -2.4096   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -3.3481   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.8880    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.9098    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.5520   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.1764   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.2813    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.9977    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.0167    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.7116    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    2.0020    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    2.7346    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.8126    2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.4987    2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.6824    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -0.1410    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564    0.8430    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.2493    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326    0.5420    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    1.9359    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.0456   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826    0.4108   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.4268   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -1.7088   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633   -1.6014   -3.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -1.5457   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -2.2253   -0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    0.5415   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185   -0.1612   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    1.1760   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.2650   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386   -0.1205   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -1.0279    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163   -2.4145   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -3.0825   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -1.8247   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -4.2830   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -3.8070   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   -2.6151    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -3.8257    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.3384   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.7496    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.5484   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.0286    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -0.1966   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.7044    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3434   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.0009   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    0.9756    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.5663    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    2.7867    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.7586    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.9345    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.1149   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    3.7755    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    2.2238    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    3.4382    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    3.3491    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.6022    3.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.8945    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7377    0.5281    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601   -0.8557    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2768    0.2114    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    2.3794    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    0.1018   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -0.7536   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    0.0376   -3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447   -2.6161   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715   -2.2657   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.9032   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4904   -2.8000   -0.0408 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
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 24  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
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sorbitan oleic acid	Generator
Arlacel	HMDB
e494	HMDB
NSC 406239	HMDB
Sorbester P17	HMDB
Sorbitan monooleate (NF)	HMDB
Sorbitan monooleate	HMDB, MeSH
Sorbitan monooleate, ban, usan	HMDB
Sorbitan oleate, inn	HMDB
Span 80	HMDB, MeSH

Chemical Formula

C₂₄H₄₄O₆

Average Molecular Weight

428.6026

Monoisotopic Molecular Weight

428.31378914

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate

Traditional Name

sorbitan monooleate

CAS Registry Number

1338-43-8

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+

InChI Key

NWGKJDSIEKMTRX-MDZDMXLPSA-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
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0029886)
Cell membrane (HMDB: HMDB0029886)

Biofluid or Excreta

Urine (HMDB: HMDB0029886)

Cellular substructure

Membrane (HMDB: HMDB0029886)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029886)

Source

Endogenous

Endogenous (HMDB: HMDB0029886)

Animal

Animal (HMDB: HMDB0029886)

Exogenous

Food

Food (HMDB: HMDB0029886)

Synthetic

Personal care products

Personal care products (HMDB: HMDB0029886)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029886)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029886)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029886)

Role

Industrial application

Personal care product

Personal care product (HMDB: HMDB0029886)

Food and nutrition

Food and nutrition (HMDB: HMDB0029886)

Biological role

Membrane stabilizer (HMDB: HMDB0029886)

Nutrient

Nutrient (HMDB: HMDB0029886)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	579.00 to 580.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	6.014 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	51.8 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]+	209.19	31661259
DarkChem	[M-H]-	208.632	31661259
DeepCCS	[M+H]+	212.3	30932474
DeepCCS	[M-H]-	209.749	30932474
DeepCCS	[M-2H]-	243.471	30932474
DeepCCS	[M+Na]+	219.369	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	213.1	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3288.1	Standard polar	33892256
Sorbitan oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O	2906.2	Standard non polar	33892256
Sorbitan oleate	CCCCCCCC\C=C\CCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3192.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan oleate,1TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	3275.6	Semi standard non polar	33892256
Sorbitan oleate,1TMS,isomer #2	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	3304.4	Semi standard non polar	33892256
Sorbitan oleate,1TMS,isomer #3	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	3316.4	Semi standard non polar	33892256
Sorbitan oleate,2TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3286.1	Semi standard non polar	33892256
Sorbitan oleate,2TMS,isomer #2	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3288.1	Semi standard non polar	33892256
Sorbitan oleate,2TMS,isomer #3	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3280.1	Semi standard non polar	33892256
Sorbitan oleate,3TMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3235.1	Semi standard non polar	33892256
Sorbitan oleate,1TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	3497.4	Semi standard non polar	33892256
Sorbitan oleate,1TBDMS,isomer #2	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3525.9	Semi standard non polar	33892256
Sorbitan oleate,1TBDMS,isomer #3	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3535.8	Semi standard non polar	33892256
Sorbitan oleate,2TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3732.5	Semi standard non polar	33892256
Sorbitan oleate,2TBDMS,isomer #2	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3726.5	Semi standard non polar	33892256
Sorbitan oleate,2TBDMS,isomer #3	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3746.1	Semi standard non polar	33892256
Sorbitan oleate,3TBDMS,isomer #1	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3920.1	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 - Sorbitan oleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-9216100000-82ca91ca43986808699a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan oleate GC-MS (3 TMS) - 70eV, Positive	splash10-017r-9483028000-d72ceb9e6fed50b32b69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan oleate 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 - Sorbitan oleate 10V, Negative-QTOF	splash10-0gz9-2691300000-ca38905635a6a5765876	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 20V, Negative-QTOF	splash10-01q9-1490000000-4c9448010b35125fb409	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 40V, Negative-QTOF	splash10-0f6x-9360000000-0921b1d240abaa2f1c0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 10V, Negative-QTOF	splash10-004i-1511900000-d3ab6165845ae87d97f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 20V, Negative-QTOF	splash10-0k9x-9221000000-e62ca7d599ca1bb21f15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 40V, Negative-QTOF	splash10-053u-9151000000-ee294ca39c8c0f605a5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 10V, Positive-QTOF	splash10-01ta-0652900000-77e3581f5a8405a6552e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 20V, Positive-QTOF	splash10-00mk-1951100000-8e83b3e94a645dbb7d60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 40V, Positive-QTOF	splash10-00y1-8690000000-49901049b9a59347326c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 10V, Positive-QTOF	splash10-004i-4611900000-fa3d5326b1917bfd38c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 20V, Positive-QTOF	splash10-052b-9401100000-dea5a59f2c7a3a5e08ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan oleate 40V, Positive-QTOF	splash10-052f-9100000000-afc8444ab6e5058550c2	2021-09-23	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

FDB001121

KNApSAcK ID

Not Available

Chemspider ID

4532571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sorbitan monooleate

METLIN ID

Not Available

PubChem Compound

5385498

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1050391

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 ]
(). 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 Sorbitan oleate (HMDB0029886)

MOL for HMDB0029886 (Sorbitan oleate)

3D MOL for HMDB0029886 (Sorbitan oleate)

3D SDF for HMDB0029886 (Sorbitan oleate)

3D-SDF for HMDB0029886 (Sorbitan oleate)

PDB for HMDB0029886 (Sorbitan oleate)

3D PDB for HMDB0029886 (Sorbitan oleate)

SMILES for HMDB0029886 (Sorbitan oleate)

INCHI for HMDB0029886 (Sorbitan oleate)

Structure for HMDB0029886 (Sorbitan oleate)

3D Structure for HMDB0029886 (Sorbitan oleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra