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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:06 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032494

Secondary Accession Numbers

HMDB32494

Metabolite Identification

Common Name

Propylene glycol mono- and diesters of fats and fatty acids

Description

Propylene glycol mono- and diesters of fats and fatty acids belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Propylene glycol mono- and diesters of fats and fatty acids.

Structure

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


  Mrv0541 05061306322D          

 36 35  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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  9  7  1  0  0  0  0
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 17 15  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 30  3  1  0  0  0  0
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 31 27  1  0  0  0  0
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 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END

HMDB0032494
     RDKit          3D
Propylene glycol mono- and diesters of fats and fatty acids
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.3569    1.6125    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306322D          

 36 35  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032494

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
CCXUFFTYEJRDBY-UHFFFAOYSA-N

> <FORMULA>
C32H62O4

> <MOLECULAR_WEIGHT>
510.8323

> <EXACT_MASS>
510.464810472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22533123011216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
11.716297753666666

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741181656119988

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
152.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032494
     RDKit          3D
Propylene glycol mono- and diesters of fats and fatty acids
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.3569    1.6125    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9961    0.2152    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7444   -0.2740    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922   -1.6674    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981   -2.3319    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203   -1.5695    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -2.2395   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571   -2.4320   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -1.2659   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -0.1422   -2.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344    0.7391   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    1.8315   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.2178   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7332   -0.2081   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.1441   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.2599   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.3568   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.7279   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9475    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.0997    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.8137    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    0.9697    0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.6284    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.3700    2.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    1.3749    2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.9825    3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    0.8535    3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609   -0.0944    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627    0.4956    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -0.5760   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -0.0465   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    0.4718   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -0.6422   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648   -0.1619   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   -1.3673   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3601   -1.6944    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5085   -2.4031   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328   -0.5669   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412   -1.5470    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -3.2945    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.7852    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -3.0391   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6721   -3.1858   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586   -0.8136   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099   -1.6034   -3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -0.5604   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    0.5504   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011    1.3391   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    0.3176   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.5402   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    2.3614   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.6900   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    2.0889   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    0.9720    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.4736   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.1705   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.4115   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    1.0141   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    1.6866   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.7439    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -1.5470    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    2.3063    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.9439    3.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    3.0481    3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    2.9435    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.7495    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.7052    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.7307    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    2.5061    4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.2356    3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    0.2891    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -0.8516    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -0.7191    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835    0.8849    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    1.2959    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -0.9987   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   -1.4056    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -0.8125   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.7808   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7587    1.3368   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    0.8427   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039   -0.9094   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -1.5420   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    0.6023   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954    0.2302   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2932   -2.2792   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -1.1528    0.1276 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
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 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      57.514  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.175  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.180   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      38.843  10.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   30                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   31                                                       
CONECT   28   26   32                                                       
CONECT   29   30   35                                                       
CONECT   30    3   29   36                                                  
CONECT   31   27   33   35                                                  
CONECT   32   28   34   36                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
CONECT   35   29   31                                                       
CONECT   36   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0032494
HETATM    1  C1  UNL     1     -12.357   1.612   0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.996   0.215   0.935  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.744  -0.274   0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.492  -1.667   0.694  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.298  -2.332   0.070  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.020  -1.569   0.318  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.834  -2.240  -0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.857  -2.432  -1.753  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.019  -1.266  -2.618  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.085  -0.142  -2.630  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.934   0.739  -1.458  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.888   1.831  -1.695  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.530   1.218  -1.966  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.046   0.379  -0.831  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.733  -0.208  -1.182  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.613  -1.144  -2.016  1.00  0.00           O  
HETATM   17  O2  UNL     1      -0.559   0.260  -0.588  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.700  -0.357  -0.952  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.525   0.728  -1.566  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.276  -0.948   0.287  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.578  -0.100   1.329  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.581   0.814   1.477  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.430   0.970   0.592  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.642   1.628   2.735  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.953   2.370   2.875  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.057   1.375   2.985  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.438   1.983   3.127  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.416   0.854   3.260  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.461  -0.094   2.118  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.863   0.496   0.801  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.838  -0.576  -0.283  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.265  -0.046  -1.622  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.678   0.472  -1.589  1.00  0.00           C  
HETATM   34  C30 UNL     1      10.622  -0.642  -1.203  1.00  0.00           C  
HETATM   35  C31 UNL     1      12.065  -0.162  -1.175  1.00  0.00           C  
HETATM   36  C32 UNL     1      12.916  -1.367  -0.775  1.00  0.00           C  
HETATM   37  H1  UNL     1     -12.588   1.575  -0.573  1.00  0.00           H  
HETATM   38  H2  UNL     1     -11.459   2.246   0.680  1.00  0.00           H  
HETATM   39  H3  UNL     1     -13.232   1.934   1.078  1.00  0.00           H  
HETATM   40  H4  UNL     1     -12.825  -0.458   0.590  1.00  0.00           H  
HETATM   41  H5  UNL     1     -11.907   0.081   2.011  1.00  0.00           H  
HETATM   42  H6  UNL     1     -11.036  -0.266  -0.885  1.00  0.00           H  
HETATM   43  H7  UNL     1      -9.919   0.425   0.313  1.00  0.00           H  
HETATM   44  H8  UNL     1     -11.411  -2.257   0.495  1.00  0.00           H  
HETATM   45  H9  UNL     1     -10.360  -1.694   1.795  1.00  0.00           H  
HETATM   46  H10 UNL     1      -9.166  -3.347   0.497  1.00  0.00           H  
HETATM   47  H11 UNL     1      -9.509  -2.403  -1.017  1.00  0.00           H  
HETATM   48  H12 UNL     1      -8.133  -0.567  -0.105  1.00  0.00           H  
HETATM   49  H13 UNL     1      -7.841  -1.547   1.422  1.00  0.00           H  
HETATM   50  H14 UNL     1      -6.759  -3.294   0.221  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.899  -1.785   0.051  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.926  -3.039  -2.005  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.672  -3.186  -2.056  1.00  0.00           H  
HETATM   54  H18 UNL     1      -8.059  -0.814  -2.394  1.00  0.00           H  
HETATM   55  H19 UNL     1      -7.210  -1.603  -3.706  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.081  -0.560  -2.978  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.329   0.550  -3.509  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.901   1.339  -1.386  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.801   0.318  -0.473  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.877   2.540  -0.864  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.193   2.361  -2.615  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.482   0.690  -2.917  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.824   2.089  -2.062  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.910   0.972   0.101  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.718  -0.474  -0.597  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.491  -1.170  -1.705  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.543   0.412  -1.837  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.075   1.014  -2.591  1.00  0.00           H  
HETATM   69  H33 UNL     1       1.450   1.687  -1.015  1.00  0.00           H  
HETATM   70  H34 UNL     1       0.587  -1.744   0.718  1.00  0.00           H  
HETATM   71  H35 UNL     1       2.205  -1.547   0.005  1.00  0.00           H  
HETATM   72  H36 UNL     1       1.763   2.306   2.775  1.00  0.00           H  
HETATM   73  H37 UNL     1       2.562   0.944   3.602  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.956   3.048   3.732  1.00  0.00           H  
HETATM   75  H39 UNL     1       4.064   2.943   1.907  1.00  0.00           H  
HETATM   76  H40 UNL     1       4.894   0.749   3.902  1.00  0.00           H  
HETATM   77  H41 UNL     1       5.069   0.705   2.136  1.00  0.00           H  
HETATM   78  H42 UNL     1       6.672   2.731   2.372  1.00  0.00           H  
HETATM   79  H43 UNL     1       6.432   2.506   4.115  1.00  0.00           H  
HETATM   80  H44 UNL     1       8.439   1.236   3.459  1.00  0.00           H  
HETATM   81  H45 UNL     1       7.132   0.289   4.178  1.00  0.00           H  
HETATM   82  H46 UNL     1       8.264  -0.852   2.366  1.00  0.00           H  
HETATM   83  H47 UNL     1       6.530  -0.719   2.031  1.00  0.00           H  
HETATM   84  H48 UNL     1       8.883   0.885   0.858  1.00  0.00           H  
HETATM   85  H49 UNL     1       7.190   1.296   0.446  1.00  0.00           H  
HETATM   86  H50 UNL     1       6.805  -0.999  -0.347  1.00  0.00           H  
HETATM   87  H51 UNL     1       8.476  -1.406   0.078  1.00  0.00           H  
HETATM   88  H52 UNL     1       8.180  -0.813  -2.420  1.00  0.00           H  
HETATM   89  H53 UNL     1       7.570   0.781  -1.935  1.00  0.00           H  
HETATM   90  H54 UNL     1       9.759   1.337  -0.912  1.00  0.00           H  
HETATM   91  H55 UNL     1       9.937   0.843  -2.623  1.00  0.00           H  
HETATM   92  H56 UNL     1      10.404  -0.909  -0.128  1.00  0.00           H  
HETATM   93  H57 UNL     1      10.493  -1.542  -1.811  1.00  0.00           H  
HETATM   94  H58 UNL     1      12.137   0.602  -0.380  1.00  0.00           H  
HETATM   95  H59 UNL     1      12.395   0.230  -2.162  1.00  0.00           H  
HETATM   96  H60 UNL     1      13.565  -1.613  -1.653  1.00  0.00           H  
HETATM   97  H61 UNL     1      12.293  -2.279  -0.608  1.00  0.00           H  
HETATM   98  H62 UNL     1      13.518  -1.153   0.128  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   20   66
CONECT   19   67   68   69
CONECT   20   21   70   71
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   88   89
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   96   97   98
END

HMDB0032494
     RDKit          3D
Propylene glycol mono- and diesters of fats and fatty acids
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.3569    1.6125    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9961    0.2152    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7444   -0.2740    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4922   -1.6674    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2981   -2.3319    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203   -1.5695    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -2.2395   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8571   -2.4320   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -1.2659   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -0.1422   -2.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344    0.7391   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    1.8315   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    1.2178   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    0.3786   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.2081   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.1441   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.2599   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.3568   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.7279   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9475    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.0997    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.8137    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    0.9697    0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.6284    2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.3700    2.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    1.3749    2.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.9825    3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    0.8535    3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4609   -0.0944    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627    0.4956    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -0.5760   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -0.0465   -1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782    0.4718   -1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -0.6422   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648   -0.1619   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   -1.3673   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5878    1.5750   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4594    2.2458    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2318    1.9337    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8249   -0.4578    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9073    0.0807    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0361   -0.2655   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9188    0.4254    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4108   -2.2567    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3601   -1.6944    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1662   -3.3473    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5085   -2.4031   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1328   -0.5669   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412   -1.5470    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -3.2945    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.7852    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -3.0391   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6721   -3.1858   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0586   -0.8136   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099   -1.6034   -3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -0.5604   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    0.5504   -3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011    1.3391   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    0.3176   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.5402   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    2.3614   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.6900   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    2.0889   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    0.9720    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -0.4736   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.1705   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.4115   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    1.0141   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    1.6866   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.7439    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -1.5470    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    2.3063    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.9439    3.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    3.0481    3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    2.9435    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.7495    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.7052    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.7307    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    2.5061    4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    1.2356    3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    0.2891    4.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -0.8516    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -0.7191    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835    0.8849    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    1.2959    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   -0.9987   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   -1.4056    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -0.8125   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.7808   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7587    1.3368   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    0.8427   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4039   -0.9094   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -1.5420   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374    0.6023   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954    0.2302   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5649   -1.6135   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932   -2.2792   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -1.1528    0.1276 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
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  1 37  1  0
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 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Propylene glycol, fatty acid esters	HMDB
Fatty acids, propylene glycol mono- and diesters	HMDB
Propane-1,2-diol, fatty acid esters	HMDB
Propylene glycol, fatty acid esters	HMDB
Propylene glycol, fatty acid mono- and diesters	HMDB

Chemical Formula

C₃₂H₆₂O₄

Average Molecular Weight

510.8323

Monoisotopic Molecular Weight

510.464810472

IUPAC Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

CAS Registry Number

107-98-2

SMILES

CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032494)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032494)

Source

Endogenous

Endogenous (HMDB: HMDB0032494)

Animal

Animal (HMDB: HMDB0032494)

Exogenous

Food

Food (HMDB: HMDB0032494)

Exogenous (HMDB: HMDB0032494)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032494)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032494)

Lipid metabolism pathway (HMDB: HMDB0032494)

Cellular process

Cell signaling (HMDB: HMDB0032494)

Biochemical process

Lipid transport (HMDB: HMDB0032494)

Role

Biological role

Energy source (HMDB: HMDB0032494)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032494)

Food and nutrition

Food and nutrition (HMDB: HMDB0032494)

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	1.6e-05 g/L	ALOGPS
logP	10.08	ALOGPS
logP	11.72	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	152.35 m³·mol⁻¹	ChemAxon
Polarizability	68.23 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]+	234.356	31661259
DarkChem	[M-H]-	230.407	31661259
DeepCCS	[M+H]+	227.543	30932474
DeepCCS	[M-H]-	224.993	30932474
DeepCCS	[M-2H]-	259.083	30932474
DeepCCS	[M+Na]+	234.436	30932474
AllCCS	[M+H]+	249.7	32859911
AllCCS	[M+H-H2O]+	248.7	32859911
AllCCS	[M+NH4]+	250.5	32859911
AllCCS	[M+Na]+	250.8	32859911
AllCCS	[M-H]-	231.0	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	238.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.69 minutes	32390414
Predicted by Siyang on May 30, 2022	40.6289 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5180.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1172.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	444.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	584.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	951.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1814.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1705.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3757.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1047.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3295.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1390.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	833.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1075.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1026.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propylene glycol mono- and diesters of fats and fatty acids	CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC	3970.2	Standard polar	33892256
Propylene glycol mono- and diesters of fats and fatty acids	CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC	3410.5	Standard non polar	33892256
Propylene glycol mono- and diesters of fats and fatty acids	CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC	3519.3	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 - Propylene glycol mono- and diesters of fats and fatty acids GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3394400000-fda7fed440f09c12b45f	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOF	splash10-03fr-0090020000-d21f74351ba5ce5eacd4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOF	splash10-07f0-3491100000-f3f4cde63c16901182c1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOF	splash10-05q9-5933300000-32a0e8002db84a83250d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOF	splash10-0a6r-0090010000-0f1b60884075fda9b2d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOF	splash10-056r-1090000000-f7fee0b17f204c6cc61a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOF	splash10-056u-4290000000-f9f0a29ad67a43d9c3e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Negative-QTOF	splash10-0aor-0090030000-4ddce9537115c1be71a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Negative-QTOF	splash10-014i-0090000000-1dbd216212a7192a9df1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Negative-QTOF	splash10-004l-1090000000-8aed4592bdae34247f20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 10V, Positive-QTOF	splash10-03di-5290170000-ef5aa51c51a0031e22ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 20V, Positive-QTOF	splash10-0cdu-9480110000-16c428861d5260603e3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol mono- and diesters of fats and fatty acids 40V, Positive-QTOF	splash10-0a4l-9110000000-3ca62c96aef017eeddaf	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010142

KNApSAcK ID

Not Available

Chemspider ID

5254057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6850770

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)

Download (PDF)

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Propylene glycol mono- and diesters of fats and fatty acids (HMDB0032494)

MOL for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

3D MOL for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

3D SDF for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

3D-SDF for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

PDB for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

3D PDB for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

SMILES for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

INCHI for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

Structure for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

3D Structure for HMDB0032494 (Propylene glycol mono- and diesters of fats and fatty acids)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra