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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:52 UTC

Update Date

2021-09-14 15:42:24 UTC

HMDB ID

HMDB0059931

Secondary Accession Numbers

HMDB59931

Metabolite Identification

Common Name

2,3-Diacetoxypropyl stearate

Description

2,3-Diacetoxypropyl stearate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 2,3-Diacetoxypropyl stearate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 03201314102D          

 31 30  0  0  0  0            999 V2000
   10.2005   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6295   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7729   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2018   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9163   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6308   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3452   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0597   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4887   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2031   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9176   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6321   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3465   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3465   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0610   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7755   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2044   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9189   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6334   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6334   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3478   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900   -5.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2044   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9189   -5.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2044   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0059931
     RDKit          3D
2,3-Diacetoxypropyl stearate
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4527   -0.3701   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599   -0.0491   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.3621   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.8017   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.6886   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.1167   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.9755    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.5705    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.3864    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.7711    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.0702    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.8137    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.4220    2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.3427    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.1235    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.0285    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.7934    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -1.2187    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -0.1507    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.8257   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.4603   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -0.3220   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.9927   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    2.0931   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    2.3514   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763    3.5816   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    1.5952   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686   -0.6979   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -1.0753   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -1.4629   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8624   -1.0660   -3.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    0.1391   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.1194   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -1.4692   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.7868   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.1517   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.0134   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    1.5338   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.2338   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    2.8721   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.3354   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.6172   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    3.1559   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4764   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    2.6085    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.3995    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    0.1800    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.5595    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0385    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -0.4313   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -2.1580    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.4480    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.5567    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.1882    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -2.2414    3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.4663    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.1282    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.1673    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7151    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.7123    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.2181    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.8264    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.0396    3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.5042    4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -2.8440    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -1.8867    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -2.3483   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8859   -0.3394   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0037   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    1.2962   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9484    3.2451   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4233    4.2523   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171   -0.5437   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -1.9018   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930   -2.2464   -2.0335 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
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 11 12  1  0
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 13 14  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
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 26 72  1  0
 26 73  1  0
 26 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END


  Mrv0541 03201314102D          

 31 30  0  0  0  0            999 V2000
   10.2005   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6295   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7729   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2018   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9163   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6308   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3452   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0597   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4887   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2031   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9176   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6321   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3465   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3465   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0610   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7755   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2044   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9189   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6334   -4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6334   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3478   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900   -5.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9189   -5.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2044   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059931

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3

> <INCHI_KEY>
WSYNAKWAAXYNMW-UHFFFAOYSA-N

> <FORMULA>
C25H46O6

> <MOLECULAR_WEIGHT>
442.6291

> <EXACT_MASS>
442.329439204

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.095023982411654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(acetyloxy)propyl octadecanoate

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
6.853428030333334

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.539658988546938

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
121.61249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(acetyloxy)propyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059931
     RDKit          3D
2,3-Diacetoxypropyl stearate
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4527   -0.3701   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599   -0.0491   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.3621   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.8017   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.6886   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.1167   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.9755    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.5705    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.3864    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.7711    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.0702    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.8137    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.4220    2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.3427    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.1235    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.0285    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.7934    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -1.2187    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -0.1507    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.8257   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.4603   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -0.3220   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.9927   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    2.0931   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    2.3514   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763    3.5816   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    1.5952   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686   -0.6979   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -1.0753   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -1.4629   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8624   -1.0660   -3.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    0.1391   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.1194   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -1.4692   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.7868   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.1517   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.0134   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    1.5338   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.2338   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    2.8721   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.3354   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.6172   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    3.1559   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4764   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    2.6085    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.3995    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    0.1800    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.5595    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0385    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -0.4313   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -2.1580    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.4480    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.5567    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.1882    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -2.2414    3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.4663    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.1282    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.1673    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7151    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.7123    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.2181    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.8264    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.0396    3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.5042    4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -2.8440    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -1.8867    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -2.3483   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -1.2488   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -0.3394   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0037   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    1.2962   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9484    3.2451   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824    4.0305   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233    4.2523   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171   -0.5437   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -1.9018   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930   -2.2464   -2.0335 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0      19.041  -9.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.375  -8.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.708  -9.403   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.042  -8.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.376  -9.403   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.709  -8.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.043  -9.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.377  -8.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.710  -9.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.044  -8.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.378  -9.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.711  -8.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.045  -9.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.379  -8.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.712  -9.403   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.046  -8.633   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.380  -9.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.713  -8.633   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.713  -7.093   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      43.047  -9.403   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      44.381  -8.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.715  -9.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.048  -8.633   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      48.382  -9.403   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      49.716  -8.633   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      49.716  -7.093   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      51.049  -9.403   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      45.715 -10.943   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      47.048 -11.713   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      48.382 -10.943   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      47.048 -13.253   0.000  0.00  0.00           C+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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0059931
HETATM    1  C1  UNL     1       9.453  -0.370  -1.903  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.960  -0.049  -1.860  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.788   1.362  -2.317  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.346   1.802  -2.328  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.804   1.689  -0.929  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.357   2.117  -0.844  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.904   1.975   0.587  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.001   0.571   1.120  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.153  -0.386   0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.222  -1.771   0.796  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.856  -2.070   2.177  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.497  -1.814   2.680  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.011  -0.422   2.748  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.405  -0.343   3.335  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.400  -1.123   2.500  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.783  -1.029   3.083  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.765  -1.793   2.270  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.881  -1.219   0.887  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.289  -0.151   0.605  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.615  -1.826  -0.081  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.865  -1.460  -1.371  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.802  -0.322  -1.651  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.390   0.993  -1.157  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.209   2.093  -1.518  1.00  0.00           O  
HETATM   25  C22 UNL     1      -7.479   2.351  -1.137  1.00  0.00           C  
HETATM   26  C23 UNL     1      -8.176   3.582  -1.656  1.00  0.00           C  
HETATM   27  O4  UNL     1      -8.079   1.595  -0.370  1.00  0.00           O  
HETATM   28  O5  UNL     1      -7.069  -0.698  -1.118  1.00  0.00           O  
HETATM   29  C24 UNL     1      -8.100  -1.075  -1.990  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.411  -1.463  -1.411  1.00  0.00           C  
HETATM   31  O6  UNL     1      -7.862  -1.066  -3.205  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.907   0.139  -2.780  1.00  0.00           H  
HETATM   33  H2  UNL     1       9.955  -0.119  -0.947  1.00  0.00           H  
HETATM   34  H3  UNL     1       9.623  -1.469  -2.054  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.379  -0.787  -2.431  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.685  -0.152  -0.787  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.315   2.013  -1.564  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.283   1.534  -3.295  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.747   1.234  -3.066  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.344   2.872  -2.685  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.420   2.335  -0.275  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.821   0.617  -0.669  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.203   3.156  -1.170  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.705   1.476  -1.471  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.598   2.609   1.197  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.891   2.400   0.699  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.021   0.180   1.131  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.662   0.559   2.179  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.143  -0.038   0.094  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.649  -0.431  -0.762  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.291  -2.158   0.630  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.636  -2.448   0.079  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.572  -1.557   2.920  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.074  -3.188   2.390  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.464  -2.241   3.747  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.803  -2.466   2.062  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.688   0.128   3.469  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.964   0.167   1.841  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.380  -0.715   4.377  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.738   0.712   3.370  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.140  -2.218   2.507  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.359  -0.826   1.450  1.00  0.00           H  
HETATM   63  H32 UNL     1      -3.119   0.040   3.174  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.763  -1.504   4.102  1.00  0.00           H  
HETATM   65  H34 UNL     1      -3.389  -2.844   2.134  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.749  -1.887   2.746  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.243  -2.348  -1.977  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.879  -1.249  -1.901  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.886  -0.339  -2.797  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.445   1.004  -0.014  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.359   1.296  -1.405  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.948   3.245  -2.407  1.00  0.00           H  
HETATM   73  H42 UNL     1      -8.682   4.031  -0.774  1.00  0.00           H  
HETATM   74  H43 UNL     1      -7.423   4.252  -2.093  1.00  0.00           H  
HETATM   75  H44 UNL     1     -10.017  -0.544  -1.312  1.00  0.00           H  
HETATM   76  H45 UNL     1      -9.203  -1.902  -0.405  1.00  0.00           H  
HETATM   77  H46 UNL     1      -9.893  -2.246  -2.034  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   67   68
CONECT   22   23   28   69
CONECT   23   24   70   71
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   72   73   74
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   75   76   77
END

HMDB0059931
     RDKit          3D
2,3-Diacetoxypropyl stearate
 77 76  0  0  0  0  0  0  0  0999 V2000
    9.4527   -0.3701   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9599   -0.0491   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883    1.3621   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    1.8017   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.6886   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.1167   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.9755    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.5705    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -0.3864    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.7711    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.0702    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.8137    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.4220    2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.3427    3.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.1235    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -1.0285    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.7934    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -1.2187    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -0.1507    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.8257   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.4603   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -0.3220   -1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    0.9927   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    2.0931   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    2.3514   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763    3.5816   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791    1.5952   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0686   -0.6979   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -1.0753   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -1.4629   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8624   -1.0660   -3.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    0.1391   -2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -0.1194   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234   -1.4692   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.7868   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850   -0.1517   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.0134   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    1.5338   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    1.2338   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435    2.8721   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.3354   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    0.6172   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    3.1559   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4764   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    2.6085    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.3995    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    0.1800    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    0.5595    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0385    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -0.4313   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -2.1580    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.4480    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.5567    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.1882    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -2.2414    3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -2.4663    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.1282    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.1673    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7151    4.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.7123    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -2.2181    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.8264    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.0396    3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -1.5042    4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -2.8440    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -1.8867    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -2.3483   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -1.2488   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -0.3394   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.0037   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    1.2962   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9484    3.2451   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824    4.0305   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233    4.2523   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0171   -0.5437   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035   -1.9018   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930   -2.2464   -2.0335 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Diacetoxypropyl stearic acid	Generator
2,3-Bis(acetyloxy)propyl octadecanoic acid	Generator

Chemical Formula

C₂₅H₄₆O₆

Average Molecular Weight

442.6291

Monoisotopic Molecular Weight

442.329439204

IUPAC Name

2,3-bis(acetyloxy)propyl octadecanoate

Traditional Name

2,3-bis(acetyloxy)propyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C25H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h24H,4-21H2,1-3H3

InChI Key

WSYNAKWAAXYNMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059931)

Process

Not Available

Role

Not Available

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	4.5e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.85	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	121.61 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	213.209	31661259
DarkChem	[M-H]-	211.044	31661259
DeepCCS	[M+H]+	216.792	30932474
DeepCCS	[M-H]-	213.928	30932474
DeepCCS	[M-2H]-	248.272	30932474
DeepCCS	[M+Na]+	224.562	30932474
AllCCS	[M+H]+	221.2	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	217.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diacetoxypropyl stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O	3781.7	Standard polar	33892256
2,3-Diacetoxypropyl stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O	2794.3	Standard non polar	33892256
2,3-Diacetoxypropyl stearate	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O	2957.8	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 - 2,3-Diacetoxypropyl stearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diacetoxypropyl stearate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diacetoxypropyl stearate 10V, Positive-QTOF	splash10-03di-0000900000-7e813aad7cbf300e9197	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diacetoxypropyl stearate 20V, Positive-QTOF	splash10-03di-0000900000-7e813aad7cbf300e9197	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diacetoxypropyl stearate 40V, Positive-QTOF	splash10-0a63-0909700000-f188debbcbe169997bba	2017-10-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

256388

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 2,3-Diacetoxypropyl stearate (HMDB0059931)

MOL for HMDB0059931 (2,3-Diacetoxypropyl stearate)

3D MOL for HMDB0059931 (2,3-Diacetoxypropyl stearate)

3D SDF for HMDB0059931 (2,3-Diacetoxypropyl stearate)

3D-SDF for HMDB0059931 (2,3-Diacetoxypropyl stearate)

PDB for HMDB0059931 (2,3-Diacetoxypropyl stearate)

3D PDB for HMDB0059931 (2,3-Diacetoxypropyl stearate)

SMILES for HMDB0059931 (2,3-Diacetoxypropyl stearate)

INCHI for HMDB0059931 (2,3-Diacetoxypropyl stearate)

Structure for HMDB0059931 (2,3-Diacetoxypropyl stearate)

3D Structure for HMDB0059931 (2,3-Diacetoxypropyl stearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra