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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

HMDB0029887

Secondary Accession Numbers

HMDB29887

Metabolite Identification

Common Name

Sorbitan palmitate

Description

Sorbitan palmitate 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 very few articles have been published on Sorbitan palmitate.

Structure

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

  Mrv0541 05061304532D          

 28 28  0  0  0  0            999 V2000
   -2.7661   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   12.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   12.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   12.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   13.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   13.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8133    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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0258393
     RDKit          3D
SORBITAN MONOPALMITATE
 70 70  0  0  0  0  0  0  0  0999 V2000
    9.6683   -1.2530   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -2.2161   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -1.6468   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -1.3965   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -0.8146    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.5969    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.0793    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    1.2566    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    1.6300    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    3.0519    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    3.1919    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.2937    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    2.5434    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.7087    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.9956   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.1510   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2364   -1.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.2447    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.5698   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    0.1551   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    0.9914    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800   -0.8402   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -1.6660   -1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726   -2.8038   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882   -2.8495   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9447   -2.3126   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -1.8157    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.2677    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907   -0.2161   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -1.4251   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899   -1.4284   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -3.1833   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -2.3957   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -0.7226   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -2.3843   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -0.7106    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -2.3678    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    0.0308   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.6087   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.6089    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.0087    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.8917    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.1665    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.4529    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.0019    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.7577   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9193   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    3.3837   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    3.6890    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    4.2386    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.1564    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    2.5563   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.2259    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.6175    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.2580    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.7763    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.6293    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    3.0571   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.6460   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.3185   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -1.1445    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    0.7825   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.1816    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5150   -0.3248   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895   -2.8630   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938   -3.6815   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.8292   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5559   -2.9772   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892   -2.3464    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6740   -1.0971    0.7992 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
M  END

  Mrv0541 05061304532D          

 28 28  0  0  0  0            999 V2000
   -2.7661   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   12.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5625   12.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   12.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350   12.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943   13.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   11.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   13.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   13.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8133    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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029887

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

> <INCHI_KEY>
IYFATESGLOUGBX-UHFFFAOYSA-N

> <FORMULA>
C22H42O6

> <MOLECULAR_WEIGHT>
402.5653

> <EXACT_MASS>
402.298139076

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.619015153256726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.352738626

> <ALOGPS_LOGS>
-4.33

> <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>
108.48489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258393
     RDKit          3D
SORBITAN MONOPALMITATE
 70 70  0  0  0  0  0  0  0  0999 V2000
    9.6683   -1.2530   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -2.2161   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -1.6468   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -1.3965   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -0.8146    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.5969    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.0793    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    1.2566    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    1.6300    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    3.0519    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    3.1919    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.2937    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    2.5434    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.7087    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.9956   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.1510   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2364   -1.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.2447    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.5698   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    0.1551   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    0.9914    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800   -0.8402   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -1.6660   -1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726   -2.8038   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882   -2.8495   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9447   -2.3126   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -1.8157    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.2677    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907   -0.2161   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -1.4251   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899   -1.4284   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -3.1833   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -2.3957   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -0.7226   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -2.3843   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -0.7106    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -2.3678    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    0.0308   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.6087   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.6089    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.0087    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.8917    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.1665    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.4529    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.0019    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.7577   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9193   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    3.3837   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    3.6890    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    4.2386    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.1564    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    2.5563   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.2259    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.6175    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.2580    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.7763    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.6293    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    3.0571   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.6460   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.3185   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -1.1445    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    0.7825   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.1816    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5150   -0.3248   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895   -2.8630   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938   -3.6815   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.8292   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5559   -2.9772   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892   -2.3464    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6740   -1.0971    0.7992 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  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      -5.163  24.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.830  23.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.496  24.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.162  23.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.171  24.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.505  23.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.839  24.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.172  23.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.506  24.353   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.840  23.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.173  24.353   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.507  23.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.841  24.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.174  23.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.508  24.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.844  21.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.509  23.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.614  23.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.843  24.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.842  23.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.583  24.209   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.176  23.583   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.145  23.226   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.843  25.893   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.842  22.043   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.903  25.716   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.175  24.353   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.338  22.051   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   20                                                       
CONECT   16   18   28                                                       
CONECT   17   19   27                                                       
CONECT   18   16   21   23                                                  
CONECT   19   17   22   24                                                  
CONECT   20   15   25   27                                                  
CONECT   21   18   22   26                                                  
CONECT   22   19   21   28                                                  
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   17   20                                                       
CONECT   28   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0029887
HETATM    1  C1  UNL     1       8.845  -1.354   2.430  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.229  -0.051   1.999  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.598   0.299   0.572  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.140  -0.738  -0.399  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.654  -0.945  -0.397  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.893   0.311  -0.752  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.396  -0.088  -0.700  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.534   1.064  -1.032  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.060   0.690  -0.939  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.745  -0.393  -1.903  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.335  -0.828  -1.925  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.677   0.101  -2.395  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.968   1.397  -1.761  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.355   1.311  -0.316  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.581   0.502  -0.025  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.827   0.998  -0.624  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.858   2.062  -1.263  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.997   0.273  -0.481  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.218   0.691  -1.027  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.313  -0.261  -0.729  1.00  0.00           C  
HETATM   21  O3  UNL     1      -6.973  -1.516  -1.264  1.00  0.00           O  
HETATM   22  C19 UNL     1      -7.763  -0.403   0.657  1.00  0.00           C  
HETATM   23  O4  UNL     1      -8.125   0.768   1.301  1.00  0.00           O  
HETATM   24  C20 UNL     1      -8.394   0.431   2.616  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.724  -0.912   2.895  1.00  0.00           C  
HETATM   26  O5  UNL     1      -8.645  -1.931   2.862  1.00  0.00           O  
HETATM   27  C22 UNL     1      -6.828  -1.015   1.643  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.738  -0.184   1.975  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.127  -2.204   2.375  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.246  -1.328   3.466  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.666  -1.617   1.715  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.123  -0.151   2.104  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.606   0.748   2.670  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.304   1.334   0.313  1.00  0.00           H  
HETATM   35  H7  UNL     1       9.724   0.295   0.543  1.00  0.00           H  
HETATM   36  H8  UNL     1       8.604  -1.703  -0.095  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.543  -0.483  -1.391  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.347  -1.346   0.586  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.411  -1.701  -1.173  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.157   0.644  -1.775  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.012   1.127  -0.041  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.271  -0.896  -1.480  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.170  -0.487   0.285  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.729   1.459  -2.069  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.716   1.916  -0.344  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.965   0.211   0.098  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.433   1.571  -0.934  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.027  -0.077  -2.967  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.436  -1.277  -1.746  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.115  -1.226  -0.879  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.312  -1.737  -2.625  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.704  -0.440  -2.445  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.537   0.328  -3.514  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.917   1.768  -2.343  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.293   2.238  -1.957  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.493   2.356   0.093  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.533   0.884   0.281  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.648   0.437   1.093  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.360  -0.555  -0.333  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.458   1.749  -0.794  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.075   0.678  -2.148  1.00  0.00           H  
HETATM   62  H34 UNL     1      -8.201   0.069  -1.354  1.00  0.00           H  
HETATM   63  H35 UNL     1      -5.976  -1.642  -1.195  1.00  0.00           H  
HETATM   64  H36 UNL     1      -8.684  -1.053   0.668  1.00  0.00           H  
HETATM   65  H37 UNL     1      -9.458   0.433   2.875  1.00  0.00           H  
HETATM   66  H38 UNL     1      -7.877   1.172   3.272  1.00  0.00           H  
HETATM   67  H39 UNL     1      -7.090  -0.889   3.786  1.00  0.00           H  
HETATM   68  H40 UNL     1      -9.523  -1.592   2.545  1.00  0.00           H  
HETATM   69  H41 UNL     1      -6.532  -2.043   1.442  1.00  0.00           H  
HETATM   70  H42 UNL     1      -6.127   0.633   2.373  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   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   17   18
CONECT   18   19
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   27   64
CONECT   23   24
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   69
CONECT   28   70
END

HMDB0258393
     RDKit          3D
SORBITAN MONOPALMITATE
 70 70  0  0  0  0  0  0  0  0999 V2000
    9.6683   -1.2530   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -2.2161   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325   -1.6468   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -1.3965   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -0.8146    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.5969    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.0793    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    1.2566    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    1.6300    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    3.0519    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    3.1919    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    2.2937    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    2.5434    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.7087    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.9956   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    1.1510   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2364   -1.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.2447    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.5698   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    0.1551   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    0.9914    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800   -0.8402   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0793   -1.6660   -1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726   -2.8038   -1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882   -2.8495   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9447   -2.3126   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -1.8157    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7684   -1.2677    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907   -0.2161   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -1.4251   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899   -1.4284   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150   -3.1833   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -2.3957   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815   -0.7226   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -2.3843   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -0.7106    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729   -2.3678    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035    0.0308   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.6087   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.6089    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.0087    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.8917    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.1665    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.4529    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.0019    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.7577   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.9193   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    3.3837   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    3.6890    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    4.2386    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    3.1564    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    2.5563   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    1.2259    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.6175    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.2580    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.7763    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.6293    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    3.0571   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.6460   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.3185   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -1.1445    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528    0.7825   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.1816    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5150   -0.3248   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4895   -2.8630   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938   -3.6815   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -3.8292   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5559   -2.9772   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892   -2.3464    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6740   -1.0971    0.7992 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 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
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sorbitan palmitic acid	Generator
1,4-anhydro-D-Glucitol, 6-hexadecanoate	HMDB
Arlacel 40	HMDB
Crill 2	HMDB
D-Glucitol, 1,4-anhydro-, 6-hexadecanoate	HMDB
e495	HMDB
Emsorb 2510	HMDB
Glycomul P	HMDB
Liposorb P	HMDB
Montane 40	HMDB
Nikkol SP10	HMDB
Nissan nonion PP 40R	HMDB
Nissan nonion PP40	HMDB
Nonion PP40	HMDB
Protachem SMP	HMDB
Rheodol SP-P 10	HMDB
Sorbester P16	HMDB
Sorbitan monohexadecanoate	HMDB, MeSH
Sorbitan monopalmitate	HMDB, MeSH
Sorbitan monopalmitate, ban, usan	HMDB
Sorbitan palmitas	HMDB
Sorbitan palmitate, inn	HMDB
Sorbitan, esters, monohexadecanoate	HMDB
Sorbitan, monohexadecanoate	HMDB
Sorbitan, monopalmitate	HMDB
Sorgen 70	HMDB
Span 40	HMDB, MeSH

Chemical Formula

C₂₂H₄₂O₆

Average Molecular Weight

402.5653

Monoisotopic Molecular Weight

402.298139076

IUPAC Name

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

Traditional Name

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

CAS Registry Number

26266-57-9

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O

InChI Identifier

InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

InChI Key

IYFATESGLOUGBX-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

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029887)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029887)

Source

Endogenous

Endogenous (HMDB: HMDB0029887)

Animal

Animal (HMDB: HMDB0029887)

Exogenous

Food

Food (HMDB: HMDB0029887)

Exogenous (HMDB: HMDB0029887)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029887)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029887)

Lipid metabolism pathway (HMDB: HMDB0029887)

Biochemical process

Lipid transport (HMDB: HMDB0029887)

Role

Biological role

Energy source (HMDB: HMDB0029887)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.62	ALOGPS
logP	4.35	ChemAxon
logS	-4.3	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	18	ChemAxon
Refractivity	108.48 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	203.315	31661259
DarkChem	[M-H]-	200.403	31661259
DeepCCS	[M+H]+	202.217	30932474
DeepCCS	[M-H]-	199.667	30932474
DeepCCS	[M-2H]-	232.872	30932474
DeepCCS	[M+Na]+	208.623	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	203.7	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan palmitate	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3659.6	Standard polar	33892256
Sorbitan palmitate	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	2907.1	Standard non polar	33892256
Sorbitan palmitate	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O	3013.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorbitan palmitate,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O	3089.4	Semi standard non polar	33892256
Sorbitan palmitate,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O	3124.0	Semi standard non polar	33892256
Sorbitan palmitate,1TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C	3132.4	Semi standard non polar	33892256
Sorbitan palmitate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O	3148.4	Semi standard non polar	33892256
Sorbitan palmitate,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O)C1O[Si](C)(C)C	3151.4	Semi standard non polar	33892256
Sorbitan palmitate,2TMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3145.4	Semi standard non polar	33892256
Sorbitan palmitate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C)C1OCC(O[Si](C)(C)C)C1O[Si](C)(C)C	3161.2	Semi standard non polar	33892256
Sorbitan palmitate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O	3338.7	Semi standard non polar	33892256
Sorbitan palmitate,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3372.0	Semi standard non polar	33892256
Sorbitan palmitate,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3382.3	Semi standard non polar	33892256
Sorbitan palmitate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O[Si](C)(C)C(C)(C)C)C1O	3609.4	Semi standard non polar	33892256
Sorbitan palmitate,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1OCC(O)C1O[Si](C)(C)C(C)(C)C	3608.3	Semi standard non polar	33892256
Sorbitan palmitate,2TBDMS,isomer #3	CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3624.8	Semi standard non polar	33892256
Sorbitan palmitate,3TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=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	3840.4	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 palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9227000000-c259d4d6d67759a19b0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (3 TMS) - 70eV, Positive	splash10-0uy0-9352004000-58e3193ad185b6fe337d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitan palmitate 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 palmitate , positive-QTOF	splash10-001i-0090000000-3365a31a7af676baea32	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 10V, Positive-QTOF	splash10-0f7a-1967600000-1e162e52ac63a6ae6ab8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 20V, Positive-QTOF	splash10-000b-2931000000-677f127d0a5543f2e091	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 40V, Positive-QTOF	splash10-0002-7930000000-fe27500efea3bcb6a129	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 10V, Negative-QTOF	splash10-0zfr-0590300000-7855b15a18bfcca54799	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 20V, Negative-QTOF	splash10-0a4r-1390000000-bcca9edc7483bc87e0a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 40V, Negative-QTOF	splash10-0k9f-9370000000-11aa08c4b1c477f91b2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 10V, Negative-QTOF	splash10-0udi-1521900000-e0ebb25e82eb84ac74b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 20V, Negative-QTOF	splash10-0pbl-9240000000-9ecf790303fb43db5749	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 40V, Negative-QTOF	splash10-0a4i-9050000000-63e48fd162f84f06be2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 10V, Positive-QTOF	splash10-0udi-8723900000-388e3b2943d6f77d3068	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 20V, Positive-QTOF	splash10-052e-9420100000-1c04da134befb166d603	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitan palmitate 40V, Positive-QTOF	splash10-052f-9100000000-b0e47062ea7b7dfce3e2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001122

KNApSAcK ID

Not Available

Chemspider ID

3336019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sorbitan monopalmitate

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 palmitate (HMDB0029887)

MOL for HMDB0029887 (Sorbitan palmitate)

3D MOL for HMDB0029887 (Sorbitan palmitate)

3D SDF for HMDB0029887 (Sorbitan palmitate)

3D-SDF for HMDB0029887 (Sorbitan palmitate)

PDB for HMDB0029887 (Sorbitan palmitate)

3D PDB for HMDB0029887 (Sorbitan palmitate)

SMILES for HMDB0029887 (Sorbitan palmitate)

INCHI for HMDB0029887 (Sorbitan palmitate)

Structure for HMDB0029887 (Sorbitan palmitate)

3D Structure for HMDB0029887 (Sorbitan palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra