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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:55 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040172

Secondary Accession Numbers

HMDB40172

Metabolite Identification

Common Name

Didodecyl thiobispropanoate

Description

Didodecyl thiobispropanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Didodecyl thiobispropanoate is a sweet and ethereal tasting compound. Based on a literature review very few articles have been published on Didodecyl thiobispropanoate.

Structure

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

  Mrv0541 05061311402D          

 35 34  0  0  0  0            999 V2000
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
M  END

HMDB0040172
     RDKit          3D
Didodecyl thiobispropanoate
 93 92  0  0  0  0  0  0  0  0999 V2000
  -13.8081    0.4738   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5796    0.6497    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0504    0.6885    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446    1.8323    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268    2.1265    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    1.2527   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -0.0636    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -0.8765    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.1485    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.9147    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -2.2650    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -2.9080    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.1662    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.8475    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.2531    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.0478    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.6060    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.3718    0.7453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.5591    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.5821    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.8155   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.4199   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.5677   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    1.3446   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.1537   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.5177   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7581   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.2077    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    1.0130   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.4283   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -0.5805   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -0.0995   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -0.8765    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173   -0.3074    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    1.1421    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8628    1.4233   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9477   -0.1252   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7036   -0.1765   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0444   -0.1708    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0113    1.6068    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9552    0.8128    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7053   -0.2770    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0092    2.7556    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7740    1.8426   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8363    2.4485    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198    3.1570   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9752    1.8720    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0130    1.0542   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756   -0.6977    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.0235    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501   -0.9847   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -1.8588    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    0.0731    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.8061   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.3164    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.0857   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971   -2.8935    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -2.1298    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.9023   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -3.9751    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.5584    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1187    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -1.4903   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.0094    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.0272    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.1474    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.2687    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1283    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.1875   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.4169   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6862   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.0614   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069    2.6117   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.4720   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.3364   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    1.0392    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.6310    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    2.2804    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    1.6732   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3191    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.8336   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -1.0940    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    0.0295   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   -1.6280   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -0.2406   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108    0.9945   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -1.9381    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962   -0.6536    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487   -0.9219    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3814   -0.4061    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8503    1.4523    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896    1.2920    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.7427    0.5664 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
M  END

  Mrv0541 05061311402D          

 35 34  0  0  0  0            999 V2000
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040172

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

> <FORMULA>
C30H58O4S

> <MOLECULAR_WEIGHT>
514.844

> <EXACT_MASS>
514.405581034

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13939309855348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
10.498700443666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.740791940701275

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
151.45950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040172
     RDKit          3D
Didodecyl thiobispropanoate
 93 92  0  0  0  0  0  0  0  0999 V2000
  -13.8081    0.4738   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5796    0.6497    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0504    0.6885    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446    1.8323    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268    2.1265    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    1.2527   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -0.0636    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -0.8765    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.1485    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.9147    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -2.2650    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -2.9080    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.1662    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.8475    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.2531    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.0478    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.6060    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.3718    0.7453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.5591    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.5821    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.8155   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.4199   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.5677   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    1.3446   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.1537   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.5177   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7581   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.2077    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    1.0130   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.4283   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -0.5805   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -0.0995   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -0.8765    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173   -0.3074    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    1.1421    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8628    1.4233   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9477   -0.1252   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7036   -0.1765   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0444   -0.1708    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0113    1.6068    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9552    0.8128    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7053   -0.2770    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0092    2.7556    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7740    1.8426   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8363    2.4485    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198    3.1570   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9752    1.8720    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0130    1.0542   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756   -0.6977    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.0235    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501   -0.9847   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -1.8588    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    0.0731    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.8061   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.3164    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.0857   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971   -2.8935    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -2.1298    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.9023   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -3.9751    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.5584    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1187    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -1.4903   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.0094    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.0272    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.1474    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.2687    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1283    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.1875   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.4169   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6862   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.0614   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069    2.6117   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.4720   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.3364   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    1.0392    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.6310    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    2.2804    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    1.6732   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3191    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.8336   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -1.0940    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    0.0295   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   -1.6280   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -0.2406   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108    0.9945   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -1.9381    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962   -0.6536    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487   -0.9219    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3814   -0.4061    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8503    1.4523    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896    1.2920    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.7427    0.5664 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  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     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.404  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.070 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.737  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.403 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.069  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.736 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.402  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.068 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.735  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.401 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.067  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.734 -10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.936 -10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.066 -10.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.936 -12.209   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.066 -12.209   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.269  -9.899   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.400  -9.899   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0       3.065  -9.899   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    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   25                                                       
CONECT   22   20   26                                                       
CONECT   23   27   29                                                       
CONECT   24   28   30                                                       
CONECT   25   21   33                                                       
CONECT   26   22   34                                                       
CONECT   27   23   35                                                       
CONECT   28   24   35                                                       
CONECT   29   23   31   33                                                  
CONECT   30   24   32   34                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   25   29                                                       
CONECT   34   26   30                                                       
CONECT   35   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0040172
HETATM    1  C1  UNL     1     -13.808   0.474  -0.940  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.580   0.650   0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.050   0.688   0.842  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.445   1.832   0.110  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.027   2.127   0.264  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.929   1.253  -0.131  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.836  -0.064   0.519  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.612  -0.876   0.081  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.367  -0.149   0.426  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.117  -0.915   0.024  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.025  -2.265   0.694  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.742  -2.908   0.194  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.599  -2.166   0.508  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.145  -1.848   1.762  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.803  -2.253   2.753  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.914  -1.048   1.988  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.400  -0.606   0.638  1.00  0.00           C  
HETATM   18  S1  UNL     1       1.093   0.372   0.745  1.00  0.00           S  
HETATM   19  C16 UNL     1       2.533  -0.559   1.328  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.881  -1.582   0.267  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.180  -0.815  -0.997  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.431  -1.420  -2.072  1.00  0.00           O  
HETATM   23  O4  UNL     1       3.188   0.568  -1.019  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.449   1.345  -2.151  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.791   1.154  -2.760  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.908   1.518  -1.846  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.015   0.758  -0.574  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.210   1.208   0.257  1.00  0.00           C  
HETATM   29  C24 UNL     1       8.504   1.013  -0.504  1.00  0.00           C  
HETATM   30  C25 UNL     1       8.731  -0.428  -0.872  1.00  0.00           C  
HETATM   31  C26 UNL     1      10.017  -0.580  -1.641  1.00  0.00           C  
HETATM   32  C27 UNL     1      11.175  -0.099  -0.812  1.00  0.00           C  
HETATM   33  C28 UNL     1      11.296  -0.876   0.457  1.00  0.00           C  
HETATM   34  C29 UNL     1      12.517  -0.307   1.199  1.00  0.00           C  
HETATM   35  C30 UNL     1      12.247   1.142   1.457  1.00  0.00           C  
HETATM   36  H1  UNL     1     -13.863   1.423  -1.492  1.00  0.00           H  
HETATM   37  H2  UNL     1     -12.948  -0.125  -1.347  1.00  0.00           H  
HETATM   38  H3  UNL     1     -14.704  -0.177  -1.098  1.00  0.00           H  
HETATM   39  H4  UNL     1     -14.044  -0.171   1.119  1.00  0.00           H  
HETATM   40  H5  UNL     1     -14.011   1.607   0.898  1.00  0.00           H  
HETATM   41  H6  UNL     1     -11.955   0.813   1.936  1.00  0.00           H  
HETATM   42  H7  UNL     1     -11.705  -0.277   0.461  1.00  0.00           H  
HETATM   43  H8  UNL     1     -12.009   2.756   0.500  1.00  0.00           H  
HETATM   44  H9  UNL     1     -11.774   1.843  -0.977  1.00  0.00           H  
HETATM   45  H10 UNL     1      -9.836   2.449   1.359  1.00  0.00           H  
HETATM   46  H11 UNL     1      -9.820   3.157  -0.240  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.975   1.872   0.018  1.00  0.00           H  
HETATM   48  H13 UNL     1      -9.013   1.054  -1.250  1.00  0.00           H  
HETATM   49  H14 UNL     1      -9.676  -0.698   0.112  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.821   0.024   1.601  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.650  -0.985  -1.036  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.702  -1.859   0.575  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.362   0.073   1.511  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.341   0.806  -0.178  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.247  -0.316   0.364  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.137  -1.086  -1.071  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.897  -2.894   0.527  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.915  -2.130   1.788  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.831  -2.902  -0.932  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.686  -3.975   0.493  1.00  0.00           H  
HETATM   61  H26 UNL     1      -0.169  -1.558   2.592  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.247  -0.119   2.514  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.181  -1.490  -0.023  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.165  -0.009   0.106  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.376  -1.027   2.313  1.00  0.00           H  
HETATM   66  H31 UNL     1       3.378   0.147   1.408  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.066  -2.269   0.038  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.775  -2.128   0.630  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.665   1.188  -2.934  1.00  0.00           H  
HETATM   70  H35 UNL     1       3.296   2.417  -1.818  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.896   1.686  -3.740  1.00  0.00           H  
HETATM   72  H37 UNL     1       4.945   0.061  -3.028  1.00  0.00           H  
HETATM   73  H38 UNL     1       5.807   2.612  -1.559  1.00  0.00           H  
HETATM   74  H39 UNL     1       6.846   1.472  -2.459  1.00  0.00           H  
HETATM   75  H40 UNL     1       6.008  -0.336  -0.661  1.00  0.00           H  
HETATM   76  H41 UNL     1       5.129   1.039   0.062  1.00  0.00           H  
HETATM   77  H42 UNL     1       7.218   0.631   1.185  1.00  0.00           H  
HETATM   78  H43 UNL     1       7.131   2.280   0.514  1.00  0.00           H  
HETATM   79  H44 UNL     1       8.570   1.673  -1.388  1.00  0.00           H  
HETATM   80  H45 UNL     1       9.310   1.319   0.194  1.00  0.00           H  
HETATM   81  H46 UNL     1       7.876  -0.834  -1.474  1.00  0.00           H  
HETATM   82  H47 UNL     1       8.781  -1.094   0.011  1.00  0.00           H  
HETATM   83  H48 UNL     1      10.025   0.029  -2.571  1.00  0.00           H  
HETATM   84  H49 UNL     1      10.156  -1.628  -1.990  1.00  0.00           H  
HETATM   85  H50 UNL     1      12.136  -0.241  -1.393  1.00  0.00           H  
HETATM   86  H51 UNL     1      11.111   0.994  -0.658  1.00  0.00           H  
HETATM   87  H52 UNL     1      11.393  -1.938   0.237  1.00  0.00           H  
HETATM   88  H53 UNL     1      10.396  -0.654   1.096  1.00  0.00           H  
HETATM   89  H54 UNL     1      12.649  -0.922   2.094  1.00  0.00           H  
HETATM   90  H55 UNL     1      13.381  -0.406   0.497  1.00  0.00           H  
HETATM   91  H56 UNL     1      12.850   1.452   2.338  1.00  0.00           H  
HETATM   92  H57 UNL     1      11.190   1.292   1.679  1.00  0.00           H  
HETATM   93  H58 UNL     1      12.557   1.743   0.566  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31   81   82
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   91   92   93
END

HMDB0040172
     RDKit          3D
Didodecyl thiobispropanoate
 93 92  0  0  0  0  0  0  0  0999 V2000
  -13.8081    0.4738   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5796    0.6497    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0504    0.6885    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446    1.8323    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0268    2.1265    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    1.2527   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8359   -0.0636    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -0.8765    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.1485    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.9147    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -2.2650    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -2.9080    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -2.1662    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.8475    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.2531    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.0478    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.6060    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.3718    0.7453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.5591    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.5821    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.8155   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.4199   -2.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.5677   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    1.3446   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.1537   -2.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    1.5177   -1.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.7581   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.2077    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    1.0130   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -0.4283   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -0.5805   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -0.0995   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -0.8765    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173   -0.3074    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    1.1421    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8628    1.4233   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9477   -0.1252   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7036   -0.1765   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0444   -0.1708    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0113    1.6068    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9552    0.8128    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7053   -0.2770    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0092    2.7556    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7740    1.8426   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8363    2.4485    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8198    3.1570   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9752    1.8720    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0130    1.0542   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756   -0.6977    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212    0.0235    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501   -0.9847   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7025   -1.8588    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    0.0731    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.8061   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.3164    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.0857   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971   -2.8935    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -2.1298    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.9023   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -3.9751    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -1.5584    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.1187    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -1.4903   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.0094    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -1.0272    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    0.1474    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.2687    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -2.1283    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.1875   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.4169   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6862   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.0614   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069    2.6117   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465    1.4720   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.3364   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    1.0392    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.6310    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    2.2804    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    1.6732   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3191    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.8336   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -1.0940    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    0.0295   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   -1.6280   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -0.2406   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108    0.9945   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -1.9381    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962   -0.6536    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6487   -0.9219    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3814   -0.4061    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8503    1.4523    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896    1.2920    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.7427    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Didodecyl thiobispropanoic acid	Generator
3,3'-Thiobispropionic acid, didodecyl ester	HMDB
Carstab DLTDP	HMDB
Neganox DLTP	HMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl ester	HMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)	HMDB
Propionic acid, 3,3'-thiodi-, didodecyl ester	HMDB
Thiodipropionic acid didodecyl ester	HMDB
Thiodipropionic acid dilauryl ester	HMDB
Tyox b	HMDB
PTDE	MeSH, HMDB
Propanoic acid 3,3'-thiobis(didodecyl) ester	MeSH, HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoate	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₃₀H₅₈O₄S

Average Molecular Weight

514.844

Monoisotopic Molecular Weight

514.405581034

IUPAC Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

Traditional Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

CAS Registry Number

123-28-4

SMILES

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

GHKOFFNLGXMVNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Ethereal

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0040172)

Exogenous

Food

Food (HMDB: HMDB0040172)

Exogenous (HMDB: HMDB0040172)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040172)

Role

Biological role

Energy source (HMDB: HMDB0040172)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040172)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	43 - 44 °C	Not Available
Boiling Point	580.77 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.9e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	11.916 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	9.56	ALOGPS
logP	10.5	ChemAxon
logS	-7.7	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	151.46 m³·mol⁻¹	ChemAxon
Polarizability	68.14 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]+	225.339	31661259
DarkChem	[M-H]-	218.12	31661259
DeepCCS	[M+H]+	224.933	30932474
DeepCCS	[M-H]-	222.382	30932474
DeepCCS	[M-2H]-	255.959	30932474
DeepCCS	[M+Na]+	231.312	30932474
AllCCS	[M+H]+	242.0	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	242.7	32859911
AllCCS	[M+Na]+	242.9	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	226.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Didodecyl thiobispropanoate	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	3878.5	Standard polar	33892256
Didodecyl thiobispropanoate	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	3704.1	Standard non polar	33892256
Didodecyl thiobispropanoate	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	3711.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)	splash10-0a4l-9300000000-d1a5053622e30ea63f58	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized)	splash10-0a4l-9300000000-d1a5053622e30ea63f58	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didodecyl thiobispropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p0-5935100000-cedffaec44786c7ea095	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 - Didodecyl thiobispropanoate 10V, Positive-QTOF	splash10-014i-0592070000-755bad3819846e4a3fa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOF	splash10-014i-3950000000-a539ae0e12a489570b9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOF	splash10-014i-5900200000-c8b81a3d3afdbe8bdb5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOF	splash10-03k9-1496080000-9247f0310e6f61bc9f2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOF	splash10-00dr-4794010000-bd20d128ba005a42c474	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOF	splash10-059i-5940000000-6860bef89a54ef8dfc1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOF	splash10-03di-0020090000-002f75a741776ed3edf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOF	splash10-0229-2592040000-b22281924fdded5cb3ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOF	splash10-00gi-0943000000-56db396d22298c7f154b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Positive-QTOF	splash10-014i-3113090000-cc17074eaeddbe829a39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOF	splash10-05mt-9335430000-416f4f7d98ea9557a30a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOF	splash10-0a4l-9200000000-ff0e52978f5042fee52e	2021-09-23	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

FDB019883

KNApSAcK ID

Not Available

Chemspider ID

28990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31250

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1236571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Didodecyl thiobispropanoate (HMDB0040172)

MOL for HMDB0040172 (Didodecyl thiobispropanoate)

3D MOL for HMDB0040172 (Didodecyl thiobispropanoate)

3D SDF for HMDB0040172 (Didodecyl thiobispropanoate)

3D-SDF for HMDB0040172 (Didodecyl thiobispropanoate)

PDB for HMDB0040172 (Didodecyl thiobispropanoate)

3D PDB for HMDB0040172 (Didodecyl thiobispropanoate)

SMILES for HMDB0040172 (Didodecyl thiobispropanoate)

INCHI for HMDB0040172 (Didodecyl thiobispropanoate)

Structure for HMDB0040172 (Didodecyl thiobispropanoate)

3D Structure for HMDB0040172 (Didodecyl thiobispropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra