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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

HMDB0029888

Secondary Accession Numbers

HMDB29888

Metabolite Identification

Common Name

Sorbitan stearate

Description

Sorbitan stearate is a food emulsifier, stabiliser, defoaming agent, flavouring and flavour modifier, rehydration agent for active dried yeast, coating for fruit and vegetables and other food uses Sorbitan monostearate (also known as Span 60) is an ester of sorbitan (a sorbitol derivative) and stearic acid and is sometimes referred to as a synthetic wax. It is primarily used as an emulsifier to keep water and oils mixed. Sorbitan monostearate is used in the manufacture of food and healthcare products, and is a non-ionic surfactant with emulsifying, dispersing, and wetting properties

Structure

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


  Mrv0541 05061304532D          

 30 30  0  0  0  0            999 V2000
   -3.0632   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339   13.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   13.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   14.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669   13.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   15.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   15.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   14.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   13.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 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

HMDB0029888
     RDKit          3D
Sorbitan stearate
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.9804   -1.5465    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920   -1.2692   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476    0.1277   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.2268   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    1.2453   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    0.2023   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    0.1925   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -0.9101    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.0012    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.1555    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.7754    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.3958   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.0822   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4021   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    0.7593   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.7276    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.9169    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.3539    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.1816    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.9355    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.6663    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -1.8674    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -2.6970   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352   -0.7103    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -1.2382    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -1.4006    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   -0.4359   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.0565   -2.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1302   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    1.4474    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -2.1727    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -2.1484    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.6218    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3727   -1.8615   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -1.7653   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    0.3996   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0525    0.1247   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    1.4196    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507    2.1891   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    2.2461   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.2654   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.7937   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.5590   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    1.1921    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.0880    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.9032   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.0426   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.2583    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.9045    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.0318    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.0448    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0335    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.5414    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.7109   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.2462    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.0413   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.5275   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.6518   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.1252   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.5131   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.1636    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.5090    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.1386    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.5723    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.1417    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.3423   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.7077   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -2.4976    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -3.6361   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.1112    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   -1.1162    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -2.4262   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    0.3952   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.7879   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1436   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.9521   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END


  Mrv0541 05061304532D          

 30 30  0  0  0  0            999 V2000
   -3.0632   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339   13.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5117   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   13.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   14.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   14.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407   14.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669   13.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   15.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   13.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659   15.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   14.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   13.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 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>
HMDB0029888

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O6/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/h20-21,23-26,28H,2-19H2,1H3

> <INCHI_KEY>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

> <FORMULA>
C24H46O6

> <MOLECULAR_WEIGHT>
430.6184

> <EXACT_MASS>
430.329439204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92915622801236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.241875956

> <ALOGPS_LOGS>
-4.92

> <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>
117.68689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monostearate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029888
     RDKit          3D
Sorbitan stearate
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.9804   -1.5465    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920   -1.2692   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476    0.1277   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.2268   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    1.2453   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    0.2023   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    0.1925   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -0.9101    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.0012    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.1555    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.7754    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.3958   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.0822   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4021   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    0.7593   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.7276    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.9169    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.3539    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.1816    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.9355    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.6663    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -1.8674    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -2.6970   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352   -0.7103    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -1.2382    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -1.4006    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   -0.4359   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.0565   -2.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1302   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    1.4474    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -2.1727    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -2.1484    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.6218    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3727   -1.8615   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -1.7653   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    0.3996   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0525    0.1247   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    1.4196    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507    2.1891   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    2.2461   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.2654   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.7937   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.5590   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    1.1921    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.0880    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.9032   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.0426   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.2583    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.9045    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.0318    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.0448    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0335    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.5414    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.7109   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.2462    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.0413   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.5275   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.6518   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.1252   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.5131   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.1636    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.5090    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.1386    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.5723    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.1417    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.3423   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.7077   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -2.4976    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -3.6361   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.1112    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   -1.1162    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -2.4262   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    0.3952   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.7879   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1436   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.9521   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  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      -5.718  26.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.384  26.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.051  26.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.717  26.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.383  26.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.950  26.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.284  26.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.618  26.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.951  26.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.285  26.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.619  26.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.953  26.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.286  26.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.620  26.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.954  26.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.287  26.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.621  26.962   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.957  24.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.622  26.192   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.727  25.674   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.956  26.962   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.955  26.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.696  26.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.289  26.192   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.258  25.835   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.956  28.502   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.955  24.652   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.016  28.325   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.288  26.962   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.450  24.661   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    HMDB0029888
HETATM    1  C1  UNL     1      -7.980  -1.547   0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.392  -1.269  -0.709  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.748   0.128  -1.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.794   1.227  -0.856  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.558   1.245  -1.648  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.532   0.202  -1.462  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.960   0.192  -0.057  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.935  -0.910   0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.314  -1.001   1.368  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.627   0.156   1.908  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.426   0.775   1.295  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.625   1.396  -0.014  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.504   2.082  -0.688  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.717   1.402  -1.104  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.602   0.759  -0.119  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.101   1.728   0.955  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.989   0.917   1.881  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.125   0.354   1.071  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.978   1.182   0.696  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.263  -0.936   0.745  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.187  -1.666   0.052  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.554  -1.867   0.561  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.198  -2.697  -0.422  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.435  -0.710   0.813  1.00  0.00           C  
HETATM   25  O4  UNL     1       8.668  -1.238   1.269  1.00  0.00           O  
HETATM   26  C22 UNL     1       9.481  -1.401   0.178  1.00  0.00           C  
HETATM   27  C23 UNL     1       9.081  -0.436  -0.889  1.00  0.00           C  
HETATM   28  O5  UNL     1       8.928  -1.057  -2.123  1.00  0.00           O  
HETATM   29  C24 UNL     1       7.789   0.130  -0.366  1.00  0.00           C  
HETATM   30  O6  UNL     1       7.993   1.447   0.049  1.00  0.00           O  
HETATM   31  H1  UNL     1      -8.745  -2.173   1.192  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.027  -2.148   0.761  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.912  -0.622   1.308  1.00  0.00           H  
HETATM   34  H4  UNL     1      -9.373  -1.861  -0.870  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.712  -1.765  -1.401  1.00  0.00           H  
HETATM   36  H6  UNL     1      -9.755   0.400  -0.541  1.00  0.00           H  
HETATM   37  H7  UNL     1      -9.053   0.125  -2.127  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.528   1.420   0.229  1.00  0.00           H  
HETATM   39  H9  UNL     1      -8.351   2.189  -1.116  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.048   2.246  -1.526  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.827   1.265  -2.761  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.739  -0.794  -1.857  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.630   0.559  -2.092  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.491   1.192   0.084  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.695   0.088   0.736  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.589  -1.903  -0.048  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.307  -1.043  -0.848  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.157  -1.258   2.120  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.619  -1.904   1.438  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.314  -0.032   3.007  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.345   1.045   2.074  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.635  -0.034   1.251  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.070   1.541   2.076  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.159   0.711  -0.700  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.396   2.246   0.170  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.234   3.041  -0.129  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.959   2.528  -1.648  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.467   0.652  -1.940  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.387   2.125  -1.700  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.573   0.513  -0.721  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.325  -0.164   0.354  1.00  0.00           H  
HETATM   62  H32 UNL     1       2.689   2.509   0.444  1.00  0.00           H  
HETATM   63  H33 UNL     1       1.223   2.139   1.496  1.00  0.00           H  
HETATM   64  H34 UNL     1       3.463   1.572   2.656  1.00  0.00           H  
HETATM   65  H35 UNL     1       2.427   0.142   2.422  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.280  -1.342  -1.032  1.00  0.00           H  
HETATM   67  H37 UNL     1       4.741  -2.708  -0.063  1.00  0.00           H  
HETATM   68  H38 UNL     1       6.563  -2.498   1.498  1.00  0.00           H  
HETATM   69  H39 UNL     1       6.958  -3.636  -0.224  1.00  0.00           H  
HETATM   70  H40 UNL     1       7.024  -0.111   1.671  1.00  0.00           H  
HETATM   71  H41 UNL     1      10.520  -1.116   0.502  1.00  0.00           H  
HETATM   72  H42 UNL     1       9.504  -2.426  -0.240  1.00  0.00           H  
HETATM   73  H43 UNL     1       9.818   0.395  -1.019  1.00  0.00           H  
HETATM   74  H44 UNL     1       9.614  -1.788  -2.180  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.063   0.144  -1.178  1.00  0.00           H  
HETATM   76  H46 UNL     1       8.339   1.952  -0.723  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   66   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   29   70
CONECT   25   26
CONECT   26   27   71   72
CONECT   27   28   29   73
CONECT   28   74
CONECT   29   30   75
CONECT   30   76
END

HMDB0029888
     RDKit          3D
Sorbitan stearate
 76 76  0  0  0  0  0  0  0  0999 V2000
   -7.9804   -1.5465    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920   -1.2692   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7476    0.1277   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.2268   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    1.2453   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    0.2023   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    0.1925   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -0.9101    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.0012    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.1555    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    0.7754    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.3958   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.0822   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4021   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    0.7593   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.7276    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.9169    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.3539    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.1816    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.9355    0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.6663    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -1.8674    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978   -2.6970   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352   -0.7103    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -1.2382    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -1.4006    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   -0.4359   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.0565   -2.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1302   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    1.4474    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451   -2.1727    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -2.1484    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.6218    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3727   -1.8615   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123   -1.7653   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    0.3996   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0525    0.1247   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5283    1.4196    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507    2.1891   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    2.2461   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268    1.2654   -2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.7937   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.5590   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    1.1921    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.0880    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -1.9032   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.0426   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.2583    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.9045    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -0.0318    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.0448    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0335    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.5414    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    0.7109   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.2462    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    3.0413   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.5275   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.6518   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.1252   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.5131   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.1636    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.5090    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.1386    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.5723    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.1417    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.3423   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.7077   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -2.4976    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -3.6361   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -0.1112    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   -1.1162    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -2.4262   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181    0.3952   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.7879   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1436   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.9521   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sorbitan stearic acid	Generator
1,4-anhydro-D-Glucitol, 6-octadecanoate	HMDB
Anhydrosorbitol monostearate	HMDB
Anhydrosorbitol stearate	HMDB
Arlacel 60	HMDB
Armotan MS	HMDB
Crill 3	HMDB
Crill K 3	HMDB
D-Glucitol, 1,4-anhydro-, 6-octadecanoate	HMDB
D-Glucitol, anhydro-, monooctadecanoate	HMDB
Drewsorb 60	HMDB
Durtan 60	HMDB
e491	HMDB
Emsorb 2505	HMDB
FEMA 3028	HMDB
Glycomul S	HMDB
Ionet S 60	HMDB
Liposorb S	HMDB
Liposorb S-20	HMDB
Montane 60	HMDB
Newcol 60	HMDB
Nikkol SS 30	HMDB
Nissan nonion SP 60	HMDB
Nonion SP 60	HMDB
Nonion SP 60R	HMDB
Polyoxyethylene sorbitan monooleate	HMDB
Rikemal S 250	HMDB
Sorbester P18	HMDB
Sorbitan 0	HMDB
Sorbitan c	HMDB
Sorbitan monooctadecanoate	HMDB
Sorbitan monostearate	HMDB
Sorbitan monostearate, ban, usan	HMDB
Sorbitan stearate, inn	HMDB
Sorbitan, esters, monooctadecanoate	HMDB
Sorbitan, monooctadecanoate	HMDB
Sorbitan, monostearate	HMDB
Sorbon S 60	HMDB
Sorgen 50	HMDB
Span 55	HMDB
Span 60	HMDB
Stearic acid, monoester with sorbitan	HMDB
Sorbitan monostearate, (1,4)-isomer	MeSH

Chemical Formula

C₂₄H₄₆O₆

Average Molecular Weight

430.6184

Monoisotopic Molecular Weight

430.329439204

IUPAC Name

2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

Traditional Name

sorbitan monostearate

CAS Registry Number

1338-41-6

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C24H46O6/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/h20-21,23-26,28H,2-19H2,1H3

InChI Key

HVUMOYIDDBPOLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tetrahydrofuran
Carboxylic acid ester
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

Physiological effect

Organoleptic effect

Odor

bland

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029888)
Cell membrane (HMDB: HMDB0029888)

Biofluid or Excreta

Urine (HMDB: HMDB0029888)

Cellular substructure

Membrane (HMDB: HMDB0029888)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029888)

Source

Endogenous

Endogenous (HMDB: HMDB0029888)

Animal

Animal (HMDB: HMDB0029888)

Exogenous

Food

Food (HMDB: HMDB0029888)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029888)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029888)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029888)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029888)

Nutrient

Nutrient (HMDB: HMDB0029888)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0029888)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	56 - 58 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	5.42	ALOGPS
logP	5.24	ChemAxon
logS	-4.9	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	20	ChemAxon
Refractivity	117.69 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.783	31661259
DarkChem	[M-H]-	207.876	31661259
DeepCCS	[M+H]+	208.864	30932474
DeepCCS	[M-H]-	206.314	30932474
DeepCCS	[M-2H]-	239.518	30932474
DeepCCS	[M+Na]+	215.605	30932474
AllCCS	[M+H]+	219.3	32859911
AllCCS	[M+H-H2O]+	217.5	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.5	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.1	32859911
AllCCS	[M+HCOO]-	214.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3681.6	Standard polar	33892256
Sorbitan stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3089.9	Standard non polar	33892256
Sorbitan stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3217.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan stearate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	3290.6	Semi standard non polar	33892256
Sorbitan stearate,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	3332.0	Semi standard non polar	33892256
Sorbitan stearate,1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	3340.3	Semi standard non polar	33892256
Sorbitan stearate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3343.5	Semi standard non polar	33892256
Sorbitan stearate,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3349.9	Semi standard non polar	33892256
Sorbitan stearate,2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3341.5	Semi standard non polar	33892256
Sorbitan stearate,3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3357.7	Semi standard non polar	33892256
Sorbitan stearate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	3549.7	Semi standard non polar	33892256
Sorbitan stearate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3587.1	Semi standard non polar	33892256
Sorbitan stearate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3595.8	Semi standard non polar	33892256
Sorbitan stearate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3813.9	Semi standard non polar	33892256
Sorbitan stearate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3814.0	Semi standard non polar	33892256
Sorbitan stearate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3832.2	Semi standard non polar	33892256
Sorbitan stearate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=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	4038.4	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 stearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-9215100000-ee1f26fba9a5cca23eeb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (3 TMS) - 70eV, Positive	splash10-00lr-9373017000-f041d04ec005029999ca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan stearate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sorbitan stearate , positive-QTOF	splash10-03di-0009100000-33c246fa8db76baee29b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 10V, Positive-QTOF	splash10-02aj-0552900000-861713660eb25585d813	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 20V, Positive-QTOF	splash10-002b-1951100000-97c9d076ae0f4c08e744	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 40V, Positive-QTOF	splash10-002k-9780000000-ad9cc26b4cd45610bfa0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 10V, Negative-QTOF	splash10-0fur-1691400000-d4a5f464269b71929c25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 20V, Negative-QTOF	splash10-00lr-1490000000-b68f6ce77160b09b0ae9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 40V, Negative-QTOF	splash10-0f7o-9360000000-7c0c0480971b53935d92	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 10V, Positive-QTOF	splash10-001i-5510900000-ea58d586be2be84b310e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 20V, Positive-QTOF	splash10-052e-9311100000-cfd79e80eca3ecaabe3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 40V, Positive-QTOF	splash10-052f-9101000000-8d70b497f60ba3faf183	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 10V, Negative-QTOF	splash10-004i-1410900000-d8bdfbeba182af446f8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 20V, Negative-QTOF	splash10-0k9x-9232000000-bd2bfc1a57f38debdba8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan stearate 40V, Negative-QTOF	splash10-053u-9051000000-5c1b0180f4abc9f653d0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001123

KNApSAcK ID

Not Available

Chemspider ID

3021342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

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 ]
(). 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 stearate (HMDB0029888)

MOL for HMDB0029888 (Sorbitan stearate)

3D MOL for HMDB0029888 (Sorbitan stearate)

3D SDF for HMDB0029888 (Sorbitan stearate)

3D-SDF for HMDB0029888 (Sorbitan stearate)

PDB for HMDB0029888 (Sorbitan stearate)

3D PDB for HMDB0029888 (Sorbitan stearate)

SMILES for HMDB0029888 (Sorbitan stearate)

INCHI for HMDB0029888 (Sorbitan stearate)

Structure for HMDB0029888 (Sorbitan stearate)

3D Structure for HMDB0029888 (Sorbitan stearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra