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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:18:37 UTC

Update Date

2021-09-24 12:18:37 UTC

HMDB ID

HMDB0304772

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-10-Methyldodecanoic acid

Description

(+)-10-Methyldodecanoic acid belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on (+)-10-Methyldodecanoic acid.

Structure

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

TG(18:0/16:0/6:0)
  Mrv1652304032018382D          

 50 49  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44  5  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0304772
     RDKit          3D
(+)-10-Methyldodecanoic acid
131130  0  0  0  0  0  0  0  0999 V2000
  -10.0360   -2.8287    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -1.5449    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.5939    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0104   -2.6269   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418   -2.7010   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -3.0204   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -3.1407   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -3.4394   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -3.5820   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -3.8350   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -4.0163   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.8356   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -3.0301   -3.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.1407   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -3.3475   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -2.3797   -3.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.9652   -3.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -0.6469   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    0.4794   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -1.4456   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.9928   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -1.9937    1.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7362   -1.4549    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -1.2694    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -0.7645    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.4783    3.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4620   -0.5529    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562    0.1093    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.4695    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371    2.0462    4.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550    3.4340    5.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -2.2142    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -3.4908    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -4.4667    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -3.8733    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -2.9239    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -1.5271    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.7275    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7011    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5312    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.9579    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    3.8269    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    5.2489    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    6.1823    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.8154    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    6.8086    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    6.8829   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    7.8967   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    7.9732   -3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9316   -3.3976    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251   -2.5907    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218   -3.4801    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8064   -1.2203    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5755   -0.7475    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7875   -1.7618    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -0.5767   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9990   -2.3716   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0437   -3.6453   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2459   -3.4561   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -1.6712   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -3.9548   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -2.1603   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -2.1796   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -3.9190   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -2.6892   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -4.3942   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -4.5213   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -2.7025   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -3.0924   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -4.8100   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -4.9675   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -4.1511   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.7640   -3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.8971   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -4.0070   -4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.2435   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -2.3269   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -4.0762   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -4.3507   -3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -3.5286   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -2.4309   -5.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -2.7334   -4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.3731   -4.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.4939   -3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.0202    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -0.8174   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -2.9785    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.5280    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880   -2.2490    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   -1.5121    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496    0.1171    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3285    0.1888    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5566    4.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.1489    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127    1.5686    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551    2.1428    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.4173    5.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    3.5667    4.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052    3.5474    6.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885    4.2397    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -4.0679    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -4.8640    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.8875    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -3.2794    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -1.5350    3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -1.0007    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.8635    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.2058    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.7120    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.1937    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    1.5367    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.1800    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    2.9532    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    3.4075    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    3.7428   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5091    7.0485   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    5.8936   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    8.8991   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6402    8.9766   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    7.6492   -3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    7.2769   -3.4667 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
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 11 12  1  0
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 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 18 20  1  0
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 25 26  2  0
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 29 30  1  0
 30 31  1  0
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 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
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 39 40  1  0
 40 41  1  0
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 17 84  1  0
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 35101  1  0
 35102  1  0
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 39109  1  0
 39110  1  0
 40111  1  0
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 44119  1  0
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 49129  1  0
 49130  1  0
 49131  1  0
M  END

TG(18:0/16:0/6:0)
  Mrv1652304032018382D          

 50 49  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44  5  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304772

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1

> <INCHI_KEY>
NJJSVYBVDBGZKT-RRHRGVEJSA-N

> <FORMULA>
C43H82O6

> <MOLECULAR_WEIGHT>
695.123

> <EXACT_MASS>
694.61114036

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.50758210568559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate

> <ALOGPS_LOGP>
10.27

> <JCHEM_LOGP>
15.367598364333332

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867980952499

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
204.48230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304772
     RDKit          3D
(+)-10-Methyldodecanoic acid
131130  0  0  0  0  0  0  0  0999 V2000
  -10.0360   -2.8287    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -1.5449    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.5939    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0104   -2.6269   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418   -2.7010   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -3.0204   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -3.1407   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -3.4394   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -3.5820   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -3.8350   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -4.0163   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.8356   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -3.0301   -3.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.1407   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -3.3475   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -2.3797   -3.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.9652   -3.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -0.6469   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    0.4794   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -1.4456   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.9928   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -1.9937    1.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7362   -1.4549    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -1.2694    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -0.7645    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.4783    3.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4620   -0.5529    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562    0.1093    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.4695    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371    2.0462    4.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550    3.4340    5.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -2.2142    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -3.4908    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -4.4667    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -3.8733    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -2.9239    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -1.5271    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.7275    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7011    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5312    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.9579    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    3.8269    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    5.2489    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    6.1823    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.8154    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    6.8086    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    6.8829   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    7.8967   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    7.9732   -3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9316   -3.3976    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251   -2.5907    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218   -3.4801    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8064   -1.2203    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5755   -0.7475    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7875   -1.7618    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -0.5767   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9990   -2.3716   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0437   -3.6453   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2459   -3.4561   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -1.6712   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3626   -2.1603   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -2.1796   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -3.9190   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -2.6892   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0434   -4.8100   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -4.9675   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8168   -2.7640   -3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1902   -2.3269   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -4.0762   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9189   -2.4309   -5.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -2.7334   -4.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4266   -0.4939   -3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6880   -2.2490    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   -1.5121    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496    0.1171    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3285    0.1888    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3050   -0.5566    4.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286    2.1489    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127    1.5686    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551    2.1428    4.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.4173    5.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    3.5667    4.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2052    3.5474    6.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885    4.2397    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -4.0679    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -4.8640    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -2.8875    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -3.2794    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -1.5350    3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -1.0007    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.8635    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.2058    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2844    3.7428   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    3.4208    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    5.6117    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    5.3063    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    7.1900    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    6.3174   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    4.7984    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7281    6.5665    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833    7.8354    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    7.0485   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    5.8936   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    8.8991   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    7.6521   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    8.9766   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    7.6492   -3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    7.2769   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(18:0/16:0/6:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.074 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   44                                                       
CONECT    6    2   27                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0304772
HETATM    1  C1  UNL     1     -10.036  -2.829   1.976  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.841  -1.545   1.234  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.750  -1.594   0.187  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.010  -2.627  -0.859  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.942  -2.701  -1.924  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.640  -3.020  -1.268  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.480  -3.141  -2.255  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.209  -3.439  -1.498  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.994  -3.582  -2.378  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.831  -3.835  -1.478  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.507  -4.016  -2.153  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.103  -2.836  -3.002  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.276  -3.030  -3.646  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.341  -3.141  -2.613  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.725  -3.348  -3.071  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.340  -2.380  -3.985  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.433  -0.965  -3.581  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.161  -0.647  -2.356  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.770   0.479  -2.263  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.283  -1.446  -1.216  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.021  -0.993  -0.098  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.952  -1.994   1.012  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.736  -1.455   2.219  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.071  -1.269   1.784  1.00  0.00           O  
HETATM   25  C22 UNL     1       9.057  -0.765   2.625  1.00  0.00           C  
HETATM   26  O4  UNL     1       8.691  -0.478   3.793  1.00  0.00           O  
HETATM   27  C23 UNL     1      10.462  -0.553   2.238  1.00  0.00           C  
HETATM   28  C24 UNL     1      11.256   0.109   3.334  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.781   1.469   3.704  1.00  0.00           C  
HETATM   30  C26 UNL     1      11.637   2.046   4.823  1.00  0.00           C  
HETATM   31  C27 UNL     1      11.155   3.434   5.205  1.00  0.00           C  
HETATM   32  O5  UNL     1       4.593  -2.214   1.414  1.00  0.00           O  
HETATM   33  C28 UNL     1       4.090  -3.491   1.562  1.00  0.00           C  
HETATM   34  O6  UNL     1       4.902  -4.467   1.326  1.00  0.00           O  
HETATM   35  C29 UNL     1       2.738  -3.873   1.956  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.696  -2.924   1.498  1.00  0.00           C  
HETATM   37  C31 UNL     1       1.787  -1.527   1.994  1.00  0.00           C  
HETATM   38  C32 UNL     1       0.628  -0.728   1.377  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.654   0.701   1.825  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.436   1.531   1.219  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.328   2.958   1.713  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.410   3.827   1.077  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.305   5.249   1.556  1.00  0.00           C  
HETATM   44  C38 UNL     1      -2.303   6.182   0.950  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.729   5.815   1.212  1.00  0.00           C  
HETATM   46  C40 UNL     1      -4.676   6.809   0.574  1.00  0.00           C  
HETATM   47  C41 UNL     1      -4.544   6.883  -0.926  1.00  0.00           C  
HETATM   48  C42 UNL     1      -5.504   7.897  -1.516  1.00  0.00           C  
HETATM   49  C43 UNL     1      -5.379   7.973  -3.015  1.00  0.00           C  
HETATM   50  H1  UNL     1     -10.932  -3.398   1.644  1.00  0.00           H  
HETATM   51  H2  UNL     1     -10.225  -2.591   3.046  1.00  0.00           H  
HETATM   52  H3  UNL     1      -9.122  -3.480   1.984  1.00  0.00           H  
HETATM   53  H4  UNL     1     -10.806  -1.220   0.810  1.00  0.00           H  
HETATM   54  H5  UNL     1      -9.576  -0.747   1.988  1.00  0.00           H  
HETATM   55  H6  UNL     1      -7.788  -1.762   0.750  1.00  0.00           H  
HETATM   56  H7  UNL     1      -8.685  -0.577  -0.244  1.00  0.00           H  
HETATM   57  H8  UNL     1      -9.999  -2.372  -1.318  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.044  -3.645  -0.388  1.00  0.00           H  
HETATM   59  H10 UNL     1      -8.246  -3.456  -2.679  1.00  0.00           H  
HETATM   60  H11 UNL     1      -7.881  -1.671  -2.365  1.00  0.00           H  
HETATM   61  H12 UNL     1      -6.714  -3.955  -0.677  1.00  0.00           H  
HETATM   62  H13 UNL     1      -6.363  -2.160  -0.605  1.00  0.00           H  
HETATM   63  H14 UNL     1      -5.344  -2.180  -2.799  1.00  0.00           H  
HETATM   64  H15 UNL     1      -5.756  -3.919  -2.964  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.034  -2.689  -0.686  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.417  -4.394  -0.936  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.150  -4.521  -2.973  1.00  0.00           H  
HETATM   68  H19 UNL     1      -2.853  -2.702  -3.024  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.740  -3.092  -0.657  1.00  0.00           H  
HETATM   70  H21 UNL     1      -2.043  -4.810  -0.952  1.00  0.00           H  
HETATM   71  H22 UNL     1      -0.470  -4.968  -2.736  1.00  0.00           H  
HETATM   72  H23 UNL     1       0.236  -4.151  -1.314  1.00  0.00           H  
HETATM   73  H24 UNL     1      -0.817  -2.764  -3.851  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.168  -1.897  -2.436  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.179  -4.007  -4.206  1.00  0.00           H  
HETATM   76  H27 UNL     1       1.417  -2.244  -4.387  1.00  0.00           H  
HETATM   77  H28 UNL     1       2.190  -2.327  -1.875  1.00  0.00           H  
HETATM   78  H29 UNL     1       2.083  -4.076  -2.015  1.00  0.00           H  
HETATM   79  H30 UNL     1       3.730  -4.351  -3.613  1.00  0.00           H  
HETATM   80  H31 UNL     1       4.363  -3.529  -2.175  1.00  0.00           H  
HETATM   81  H32 UNL     1       3.919  -2.431  -5.035  1.00  0.00           H  
HETATM   82  H33 UNL     1       5.410  -2.733  -4.158  1.00  0.00           H  
HETATM   83  H34 UNL     1       4.945  -0.373  -4.411  1.00  0.00           H  
HETATM   84  H35 UNL     1       3.427  -0.494  -3.488  1.00  0.00           H  
HETATM   85  H36 UNL     1       5.622  -0.020   0.293  1.00  0.00           H  
HETATM   86  H37 UNL     1       7.086  -0.817  -0.336  1.00  0.00           H  
HETATM   87  H38 UNL     1       6.390  -2.978   0.812  1.00  0.00           H  
HETATM   88  H39 UNL     1       6.230  -0.528   2.519  1.00  0.00           H  
HETATM   89  H40 UNL     1       6.688  -2.249   2.989  1.00  0.00           H  
HETATM   90  H41 UNL     1      10.930  -1.512   1.915  1.00  0.00           H  
HETATM   91  H42 UNL     1      10.550   0.117   1.342  1.00  0.00           H  
HETATM   92  H43 UNL     1      12.329   0.189   3.002  1.00  0.00           H  
HETATM   93  H44 UNL     1      11.305  -0.557   4.243  1.00  0.00           H  
HETATM   94  H45 UNL     1      10.929   2.149   2.805  1.00  0.00           H  
HETATM   95  H46 UNL     1       9.713   1.569   3.943  1.00  0.00           H  
HETATM   96  H47 UNL     1      12.655   2.143   4.447  1.00  0.00           H  
HETATM   97  H48 UNL     1      11.628   1.417   5.719  1.00  0.00           H  
HETATM   98  H49 UNL     1      10.076   3.567   4.923  1.00  0.00           H  
HETATM   99  H50 UNL     1      11.205   3.547   6.307  1.00  0.00           H  
HETATM  100  H51 UNL     1      11.788   4.240   4.767  1.00  0.00           H  
HETATM  101  H52 UNL     1       2.646  -4.068   3.053  1.00  0.00           H  
HETATM  102  H53 UNL     1       2.499  -4.864   1.450  1.00  0.00           H  
HETATM  103  H54 UNL     1       1.682  -2.887   0.377  1.00  0.00           H  
HETATM  104  H55 UNL     1       0.654  -3.279   1.747  1.00  0.00           H  
HETATM  105  H56 UNL     1       1.600  -1.535   3.107  1.00  0.00           H  
HETATM  106  H57 UNL     1       2.713  -1.001   1.759  1.00  0.00           H  
HETATM  107  H58 UNL     1       0.689  -0.863   0.297  1.00  0.00           H  
HETATM  108  H59 UNL     1      -0.310  -1.206   1.724  1.00  0.00           H  
HETATM  109  H60 UNL     1       0.506   0.712   2.935  1.00  0.00           H  
HETATM  110  H61 UNL     1       1.614   1.194   1.585  1.00  0.00           H  
HETATM  111  H62 UNL     1      -0.400   1.537   0.112  1.00  0.00           H  
HETATM  112  H63 UNL     1      -1.462   1.180   1.487  1.00  0.00           H  
HETATM  113  H64 UNL     1      -0.520   2.953   2.809  1.00  0.00           H  
HETATM  114  H65 UNL     1       0.640   3.408   1.496  1.00  0.00           H  
HETATM  115  H66 UNL     1      -1.284   3.743  -0.019  1.00  0.00           H  
HETATM  116  H67 UNL     1      -2.406   3.421   1.355  1.00  0.00           H  
HETATM  117  H68 UNL     1      -0.286   5.612   1.303  1.00  0.00           H  
HETATM  118  H69 UNL     1      -1.396   5.306   2.665  1.00  0.00           H  
HETATM  119  H70 UNL     1      -2.145   7.190   1.408  1.00  0.00           H  
HETATM  120  H71 UNL     1      -2.062   6.317  -0.141  1.00  0.00           H  
HETATM  121  H72 UNL     1      -3.977   4.798   0.834  1.00  0.00           H  
HETATM  122  H73 UNL     1      -3.866   5.785   2.305  1.00  0.00           H  
HETATM  123  H74 UNL     1      -5.728   6.566   0.852  1.00  0.00           H  
HETATM  124  H75 UNL     1      -4.483   7.835   0.982  1.00  0.00           H  
HETATM  125  H76 UNL     1      -3.509   7.048  -1.265  1.00  0.00           H  
HETATM  126  H77 UNL     1      -4.872   5.894  -1.312  1.00  0.00           H  
HETATM  127  H78 UNL     1      -5.174   8.899  -1.124  1.00  0.00           H  
HETATM  128  H79 UNL     1      -6.518   7.652  -1.204  1.00  0.00           H  
HETATM  129  H80 UNL     1      -5.640   8.977  -3.409  1.00  0.00           H  
HETATM  130  H81 UNL     1      -4.399   7.649  -3.390  1.00  0.00           H  
HETATM  131  H82 UNL     1      -6.144   7.277  -3.467  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   85   86
CONECT   22   23   32   87
CONECT   23   24   88   89
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   98   99  100
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49  129  130  131
END

HMDB0304772
     RDKit          3D
(+)-10-Methyldodecanoic acid
131130  0  0  0  0  0  0  0  0999 V2000
  -10.0360   -2.8287    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   -1.5449    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.5939    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0104   -2.6269   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418   -2.7010   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -3.0204   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -3.1407   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -3.4394   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -3.5820   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -3.8350   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -4.0163   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.8356   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -3.0301   -3.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.1407   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -3.3475   -3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -2.3797   -3.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.9652   -3.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -0.6469   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696    0.4794   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -1.4456   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.9928   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -1.9937    1.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7362   -1.4549    2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -1.2694    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -0.7645    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -0.4783    3.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4620   -0.5529    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562    0.1093    3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.4695    3.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371    2.0462    4.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550    3.4340    5.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -2.2142    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -3.4908    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -4.4667    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -3.8733    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -2.9239    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -1.5271    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.7275    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7011    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5312    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.9579    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    3.8269    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    5.2489    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    6.1823    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    5.8154    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    6.8086    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    6.8829   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    7.8967   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    7.9732   -3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9316   -3.3976    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251   -2.5907    3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218   -3.4801    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8064   -1.2203    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5755   -0.7475    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7875   -1.7618    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855   -0.5767   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9990   -2.3716   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0437   -3.6453   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2459   -3.4561   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -1.6712   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -3.9548   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -2.1603   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -2.1796   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -3.9190   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -2.6892   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -4.3942   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -4.5213   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -2.7025   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -3.0924   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -4.8100   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -4.9675   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -4.1511   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.7640   -3.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.8971   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -4.0070   -4.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.2435   -4.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -2.3269   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -4.0762   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5200    2.9532    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    3.4075    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    3.7428   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    3.4208    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    5.6117    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    5.3063    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    7.1900    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    6.3174   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    4.7984    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7281    6.5665    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833    7.8354    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    7.0485   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    5.8936   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    8.8991   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    7.6521   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    8.9766   -3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    7.6492   -3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    7.2769   -3.4667 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
(+)-10-Methyldodecanoate	Generator
(2R)-2-(Hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoic acid	HMDB

Chemical Formula

C₄₃H₈₂O₆

Average Molecular Weight

695.123

Monoisotopic Molecular Weight

694.61114036

IUPAC Name

(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate

Traditional Name

(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H82O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1

InChI Key

NJJSVYBVDBGZKT-RRHRGVEJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304772)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.27	ALOGPS
logP	15.37	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	204.48 m³·mol⁻¹	ChemAxon
Polarizability	92.51 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
AllCCS	[M+H]+	287.584	32859911
AllCCS	[M+H-H2O]+	287.397	32859911
AllCCS	[M+Na]+	287.761	32859911
AllCCS	[M+NH4]+	287.726	32859911
AllCCS	[M-H]-	268.082	32859911
AllCCS	[M+Na-2H]-	272.944	32859911
AllCCS	[M+HCOO]-	278.374	32859911
DeepCCS	[M+H]+	267.747	30932474
DeepCCS	[M-H]-	265.389	30932474
DeepCCS	[M-2H]-	298.274	30932474
DeepCCS	[M+Na]+	273.84	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	49.1828 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6534.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1313.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	524.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	595.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1215.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2266.1 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	2077.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4657.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1280.0 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	4088.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1727.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	981.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1203.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1194.8 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 10V, Positive-QTOF	splash10-002k-3190514000-350826e5697070c817e4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 20V, Positive-QTOF	splash10-00ks-4191111000-0e56288fd5adbbe84958	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 40V, Positive-QTOF	splash10-05n0-7190143000-90a86310d679a85d1aee	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 10V, Negative-QTOF	splash10-0159-3390201000-7e045b658bbbc87273e9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 20V, Negative-QTOF	splash10-0159-3490000000-a2c21b611d982e17d10b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 40V, Negative-QTOF	splash10-067i-5390000000-af43553de43b058db3be	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 10V, Positive-QTOF	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 20V, Positive-QTOF	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 40V, Positive-QTOF	splash10-0f7o-0090990900-54a591c53ad208788c30	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 10V, Positive-QTOF	splash10-014i-0000000900-a24b8e25210e420091b9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 20V, Positive-QTOF	splash10-014i-0000000900-a24b8e25210e420091b9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 40V, Positive-QTOF	splash10-014i-0000000900-a24b8e25210e420091b9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 10V, Positive-QTOF	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 20V, Positive-QTOF	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-10-Methyldodecanoic acid 40V, Positive-QTOF	splash10-03ga-0010943000-4062e0c25160be3a7ea9	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB098154

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010374

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (+)-10-Methyldodecanoic acid (HMDB0304772)

MOL for HMDB0304772 ((+)-10-Methyldodecanoic acid)

3D MOL for HMDB0304772 ((+)-10-Methyldodecanoic acid)

3D SDF for HMDB0304772 ((+)-10-Methyldodecanoic acid)

3D-SDF for HMDB0304772 ((+)-10-Methyldodecanoic acid)

PDB for HMDB0304772 ((+)-10-Methyldodecanoic acid)

3D PDB for HMDB0304772 ((+)-10-Methyldodecanoic acid)

SMILES for HMDB0304772 ((+)-10-Methyldodecanoic acid)

INCHI for HMDB0304772 ((+)-10-Methyldodecanoic acid)

Structure for HMDB0304772 ((+)-10-Methyldodecanoic acid)

3D Structure for HMDB0304772 ((+)-10-Methyldodecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra