MiMeDB: Showing metabocard for Trimyristin (MMDBc0033146)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:36 UTC

Update Date

2022-08-31 22:26:41 UTC

MiMeDB ID

MMDBc0033146

Metabolite Identification

Common Name

Trimyristin

Description

TG(14:0/14:0/14:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(14:0/14:0/14:0) is made up of three tetradecanoyl(R1) fatty acids.

Structure

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

TG(14:0/14:0/14:0)
  Mrv1652305271900302D          

 52 51  0  0  0  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  0  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
   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
   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
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -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  0  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
 23  6  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0042061
     RDKit          3D
TG(14:0/14:0/14:0)
137136  0  0  0  0  0  0  0  0999 V2000
   -6.6126   -0.7864   -5.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -0.7539   -4.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    0.5685   -3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.5584   -4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.8217   -3.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.8249   -4.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    0.6979   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.8110   -4.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -0.3251   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -0.1639   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.1367   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -1.3310   -2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.8014   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.9493    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -1.8383    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -2.2087    1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -2.3737    2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.5671    3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.3099    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.1719    3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.0720    3.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.1425    3.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    2.3068    4.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    2.8212    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    3.1743    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    4.2629    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    4.5970    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    5.0651   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    5.3633   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    5.8229   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    6.1140   -3.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    6.5447   -5.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    6.8643   -6.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    5.6671   -6.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    5.9503   -8.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -3.6912    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -4.7596    4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -4.6522    5.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -5.9882    3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -6.9177    5.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -8.2357    5.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -8.5385    5.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -7.9600    6.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -6.5241    6.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -6.3524    5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -5.0199    5.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.8787    4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -4.0141    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.7755    2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.8688    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -1.6387    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    0.2664   -6.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -1.2138   -6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780   -1.4306   -6.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178   -1.5583   -3.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925   -0.8443   -4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190    1.4150   -4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319    0.7045   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    0.4818   -5.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -0.2966   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    2.6634   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    2.0759   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    2.7732   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.6889   -5.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -0.3079   -3.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.7972   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.8440   -5.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.7482   -3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0472   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.3047   -3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.1098   -5.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.8666   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -2.1747   -3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.9017   -4.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -2.0561   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.3643   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -2.8495   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -1.1989   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -1.5291    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -3.2699    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -2.7303    4.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.3408    4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.0920    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    2.0814    5.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    3.0776    4.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.1784    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    3.7906    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    3.6305    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.3147    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    5.2012    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    3.9463    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    5.4542    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    3.7941    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    6.0420    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    4.3523   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    6.2041   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    4.5029   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    5.0231   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    6.7861   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    5.2795   -4.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    6.9943   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    5.6867   -5.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    7.4013   -4.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    7.1157   -7.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    7.7603   -6.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    5.4487   -6.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    4.8324   -6.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    5.2009   -8.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    5.7486   -8.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    6.9892   -8.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -6.4616    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -5.7538    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -7.0353    4.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51137  1  0
M  END

TG(14:0/14:0/14:0)
  Mrv1652305271900302D          

 52 51  0  0  0  0            999 V2000
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   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
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 38  5  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033146

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3

> <INCHI_KEY>
DUXYWXYOBMKGIN-UHFFFAOYSA-N

> <FORMULA>
C45H86O6

> <MOLECULAR_WEIGHT>
723.1607

> <EXACT_MASS>
722.642440484

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.81346510553578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
16.256735694333337

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
213.68430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimyristin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042061
     RDKit          3D
TG(14:0/14:0/14:0)
137136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(14:0/14:0/14:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.023 -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   38                                                       
CONECT    6    2   23                                                       
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                                                            
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

COMPND    HMDB0042061
HETATM    1  C1  UNL     1      -6.613  -0.786  -5.876  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.820  -0.754  -4.358  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.231   0.568  -3.892  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.752   0.558  -4.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.067   1.822  -3.865  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.603   1.825  -4.239  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.848   0.698  -3.582  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.392   0.811  -4.047  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.421  -0.325  -3.391  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.815  -0.164  -3.896  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.841  -1.137  -3.529  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.249  -1.331  -2.131  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.295  -1.801  -1.112  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.090  -1.949   0.177  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.319  -1.838   0.191  1.00  0.00           O  
HETATM   16  O2  UNL     1       2.395  -2.209   1.323  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.027  -2.374   2.570  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.907  -2.567   3.609  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.077  -1.310   3.525  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.876  -0.172   3.890  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.278   1.072   3.828  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.084   1.143   3.452  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.019   2.307   4.193  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.895   2.821   3.098  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.164   3.174   1.825  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.135   4.263   2.054  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.401   4.597   0.772  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.333   5.065  -0.306  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.496   5.363  -1.550  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.406   5.823  -2.685  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.596   6.114  -3.930  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.541   6.545  -5.027  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.856   6.864  -6.324  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.116   5.667  -6.834  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.587   5.950  -8.152  1.00  0.00           C  
HETATM   36  O5  UNL     1       1.102  -3.691   3.289  1.00  0.00           O  
HETATM   37  C32 UNL     1       0.997  -4.760   4.168  1.00  0.00           C  
HETATM   38  O6  UNL     1       1.650  -4.652   5.233  1.00  0.00           O  
HETATM   39  C33 UNL     1       0.193  -5.988   3.939  1.00  0.00           C  
HETATM   40  C34 UNL     1       0.519  -6.918   5.057  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.056  -8.236   5.138  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.490  -8.539   5.258  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.240  -7.960   6.383  1.00  0.00           C  
HETATM   44  C38 UNL     1      -2.642  -6.524   6.342  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.752  -6.352   5.283  1.00  0.00           C  
HETATM   46  C40 UNL     1      -4.323  -5.020   5.159  1.00  0.00           C  
HETATM   47  C41 UNL     1      -3.573  -3.879   4.617  1.00  0.00           C  
HETATM   48  C42 UNL     1      -3.240  -4.014   3.148  1.00  0.00           C  
HETATM   49  C43 UNL     1      -2.498  -2.776   2.704  1.00  0.00           C  
HETATM   50  C44 UNL     1      -2.164  -2.869   1.209  1.00  0.00           C  
HETATM   51  C45 UNL     1      -1.447  -1.639   0.742  1.00  0.00           C  
HETATM   52  H1  UNL     1      -6.632   0.266  -6.274  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.612  -1.214  -6.051  1.00  0.00           H  
HETATM   54  H3  UNL     1      -7.378  -1.431  -6.318  1.00  0.00           H  
HETATM   55  H4  UNL     1      -6.218  -1.558  -3.883  1.00  0.00           H  
HETATM   56  H5  UNL     1      -7.892  -0.844  -4.097  1.00  0.00           H  
HETATM   57  H6  UNL     1      -6.719   1.415  -4.422  1.00  0.00           H  
HETATM   58  H7  UNL     1      -6.332   0.705  -2.805  1.00  0.00           H  
HETATM   59  H8  UNL     1      -4.684   0.482  -5.395  1.00  0.00           H  
HETATM   60  H9  UNL     1      -4.252  -0.297  -3.808  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.535   2.663  -4.448  1.00  0.00           H  
HETATM   62  H11 UNL     1      -4.206   2.076  -2.808  1.00  0.00           H  
HETATM   63  H12 UNL     1      -2.186   2.773  -3.873  1.00  0.00           H  
HETATM   64  H13 UNL     1      -2.526   1.689  -5.334  1.00  0.00           H  
HETATM   65  H14 UNL     1      -2.243  -0.308  -3.842  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.835   0.797  -2.472  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.275   0.844  -5.124  1.00  0.00           H  
HETATM   68  H17 UNL     1      -0.002   1.748  -3.611  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.359  -0.047  -2.310  1.00  0.00           H  
HETATM   70  H19 UNL     1      -0.014  -1.305  -3.570  1.00  0.00           H  
HETATM   71  H20 UNL     1       1.814  -0.110  -5.043  1.00  0.00           H  
HETATM   72  H21 UNL     1       2.219   0.867  -3.643  1.00  0.00           H  
HETATM   73  H22 UNL     1       2.618  -2.175  -3.969  1.00  0.00           H  
HETATM   74  H23 UNL     1       3.825  -0.902  -4.098  1.00  0.00           H  
HETATM   75  H24 UNL     1       4.129  -2.056  -2.124  1.00  0.00           H  
HETATM   76  H25 UNL     1       3.766  -0.364  -1.755  1.00  0.00           H  
HETATM   77  H26 UNL     1       1.924  -2.850  -1.305  1.00  0.00           H  
HETATM   78  H27 UNL     1       1.411  -1.199  -0.909  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.640  -1.529   2.881  1.00  0.00           H  
HETATM   80  H29 UNL     1       3.676  -3.270   2.503  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.337  -2.730   4.600  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.165  -1.341   4.144  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.763  -1.092   2.482  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.637   2.081   5.071  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.270   3.078   4.455  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.772   2.178   2.910  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.333   3.791   3.482  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.954   3.630   1.159  1.00  0.00           H  
HETATM   89  H38 UNL     1       1.762   2.315   1.294  1.00  0.00           H  
HETATM   90  H39 UNL     1       1.601   5.201   2.400  1.00  0.00           H  
HETATM   91  H40 UNL     1       0.400   3.946   2.804  1.00  0.00           H  
HETATM   92  H41 UNL     1      -0.267   5.454   1.022  1.00  0.00           H  
HETATM   93  H42 UNL     1      -0.258   3.794   0.425  1.00  0.00           H  
HETATM   94  H43 UNL     1       1.778   6.042   0.002  1.00  0.00           H  
HETATM   95  H44 UNL     1       2.139   4.352  -0.543  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.195   6.204  -1.365  1.00  0.00           H  
HETATM   97  H46 UNL     1      -0.096   4.503  -1.882  1.00  0.00           H  
HETATM   98  H47 UNL     1       2.121   5.023  -2.934  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.902   6.786  -2.400  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.044   5.280  -4.214  1.00  0.00           H  
HETATM  101  H50 UNL     1      -0.042   6.994  -3.700  1.00  0.00           H  
HETATM  102  H51 UNL     1       2.222   5.687  -5.216  1.00  0.00           H  
HETATM  103  H52 UNL     1       2.153   7.401  -4.733  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.626   7.116  -7.089  1.00  0.00           H  
HETATM  105  H54 UNL     1       0.194   7.760  -6.249  1.00  0.00           H  
HETATM  106  H55 UNL     1      -0.709   5.449  -6.114  1.00  0.00           H  
HETATM  107  H56 UNL     1       0.806   4.832  -6.961  1.00  0.00           H  
HETATM  108  H57 UNL     1      -1.391   5.201  -8.258  1.00  0.00           H  
HETATM  109  H58 UNL     1       0.154   5.749  -8.951  1.00  0.00           H  
HETATM  110  H59 UNL     1      -0.975   6.989  -8.184  1.00  0.00           H  
HETATM  111  H60 UNL     1       0.428  -6.462   2.946  1.00  0.00           H  
HETATM  112  H61 UNL     1      -0.890  -5.754   3.915  1.00  0.00           H  
HETATM  113  H62 UNL     1       1.667  -7.035   4.997  1.00  0.00           H  
HETATM  114  H63 UNL     1       0.434  -6.299   5.999  1.00  0.00           H  
HETATM  115  H64 UNL     1       0.416  -8.863   4.303  1.00  0.00           H  
HETATM  116  H65 UNL     1       0.447  -8.752   6.052  1.00  0.00           H  
HETATM  117  H66 UNL     1      -1.571  -9.669   5.364  1.00  0.00           H  
HETATM  118  H67 UNL     1      -1.976  -8.361   4.260  1.00  0.00           H  
HETATM  119  H68 UNL     1      -3.201  -8.546   6.478  1.00  0.00           H  
HETATM  120  H69 UNL     1      -1.694  -8.221   7.331  1.00  0.00           H  
HETATM  121  H70 UNL     1      -1.878  -5.801   6.083  1.00  0.00           H  
HETATM  122  H71 UNL     1      -3.032  -6.257   7.345  1.00  0.00           H  
HETATM  123  H72 UNL     1      -4.555  -7.050   5.634  1.00  0.00           H  
HETATM  124  H73 UNL     1      -3.396  -6.813   4.330  1.00  0.00           H  
HETATM  125  H74 UNL     1      -4.649  -4.706   6.214  1.00  0.00           H  
HETATM  126  H75 UNL     1      -5.326  -5.103   4.638  1.00  0.00           H  
HETATM  127  H76 UNL     1      -4.229  -2.971   4.702  1.00  0.00           H  
HETATM  128  H77 UNL     1      -2.699  -3.653   5.235  1.00  0.00           H  
HETATM  129  H78 UNL     1      -2.696  -4.889   2.849  1.00  0.00           H  
HETATM  130  H79 UNL     1      -4.228  -3.994   2.609  1.00  0.00           H  
HETATM  131  H80 UNL     1      -1.522  -2.779   3.248  1.00  0.00           H  
HETATM  132  H81 UNL     1      -3.059  -1.849   2.937  1.00  0.00           H  
HETATM  133  H82 UNL     1      -3.107  -2.999   0.624  1.00  0.00           H  
HETATM  134  H83 UNL     1      -1.522  -3.763   1.073  1.00  0.00           H  
HETATM  135  H84 UNL     1      -1.957  -1.214  -0.151  1.00  0.00           H  
HETATM  136  H85 UNL     1      -1.439  -0.910   1.592  1.00  0.00           H  
HETATM  137  H86 UNL     1      -0.380  -1.886   0.513  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   79   80
CONECT   18   19   36   81
CONECT   19   20   82   83
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   92   93
CONECT   28   29   94   95
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35  108  109  110
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49  129  130
CONECT   49   50  131  132
CONECT   50   51  133  134
CONECT   51  135  136  137
END

HMDB0042061
     RDKit          3D
TG(14:0/14:0/14:0)
137136  0  0  0  0  0  0  0  0999 V2000
   -6.6126   -0.7864   -5.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8196   -0.7539   -4.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    0.5685   -3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.5584   -4.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.8217   -3.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.8249   -4.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    0.6979   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.8110   -4.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -0.3251   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -0.1639   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.1367   -3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -1.3310   -2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -1.8014   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.9493    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -1.8383    0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -2.2087    1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -2.3737    2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.5671    3.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.3099    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.1719    3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.0720    3.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.1425    3.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    2.3068    4.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    2.8212    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    3.1743    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    4.2629    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    4.5970    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    5.0651   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    5.3633   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    5.8229   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    6.1140   -3.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    6.5447   -5.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    6.8643   -6.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    5.6671   -6.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    5.9503   -8.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -3.6912    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -4.7596    4.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -4.6522    5.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -5.9882    3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -6.9177    5.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -8.2357    5.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -8.5385    5.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -7.9600    6.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -6.5241    6.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -6.3524    5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -5.0199    5.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -3.8787    4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -4.0141    3.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.7755    2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.8688    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -1.6387    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Chemical Formula

C₄₅H₈₆O₆

Average Molecular Weight

723.1607

Monoisotopic Molecular Weight

722.642440484

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate

Traditional Name

trimyristin

CAS Registry Number

555-45-3

SMILES

[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3

InChI Key

DUXYWXYOBMKGIN-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.31	ALOGPS
logP	16.26	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	44	ChemAxon
Refractivity	213.68 m³·mol⁻¹	ChemAxon
Polarizability	96.81 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-3192600000-544e33d6694aa5ccf3e5	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-3192600000-544e33d6694aa5ccf3e5	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0000900700-9dda28d1e6f293f607a5	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0070510900-dfb0ad823350a6dc3139	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pxs-0090200000-e06b0c234354638d5127	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-0290100000-ae1db544e278fbf885f9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uii-0090090900-07e83a6429c414defd46	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5020305900-6df82ce747d12f594b5b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08g0-9151317100-81a3f1d03a780081c9c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0909-2392110000-70fab857e040f8a773cc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0010900700-60e08461be3e70355fa4	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76e0694f8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Animal	Milk	Bos taurus	FooDB	31437929	details
Animal	Milk	Bos taurus	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Ribeiro Dos Santos I, Richard J, Thies C, Pech B, Benoit JP: A supercritical fluid-based coating technology. 3: preparation and characterization of bovine serum albumin particles coated with lipids. J Microencapsul. 2003 Jan-Feb;20(1):110-28. doi: 10.1080/02652040210162630. [PubMed:12519706 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
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Showing metabocard for Trimyristin (MMDBc0033146)

MOL for #<Metabolite:0x000055b76e227330>

3D MOL for #<Metabolite:0x000055b76e227330>

3D SDF for #<Metabolite:0x000055b76e227330>

3D-SDF for #<Metabolite:0x000055b76e227330>

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SMILES for #<Metabolite:0x000055b76e227330>

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Structure for #<Metabolite:0x000055b76e227330>

3D Structure for #<Metabolite:0x000055b76e227330>