MiMeDB: Showing metabocard for TG(12:0/12:0/16:0) (MMDBc0047330)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:20:04 UTC

Update Date

2024-04-30 20:25:01 UTC

Metabolite ID

MMDBc0047330

Metabolite Identification

Common Name

TG(12:0/12:0/16:0)

Description

TG(12:0/12:0/16:0) 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(12:0/12:0/16:0) is made up of one dodecanoyl(R1), one dodecanoyl(R2), and one hexadecanoyl(R3).

Structure

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

1,2-didodecanoyl-3-hexadecanoyl-sn-glycerol TG(12:0/12:0/16:0)
  Mrv1652303062005312D          

 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
   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
   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
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -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
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 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
M  END

HMDB0094986
     RDKit          3D
TG(12:0/12:0/16:0)
131130  0  0  0  0  0  0  0  0999 V2000
   -1.1128   -4.6188   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -4.9005   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -5.6682   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -5.0193   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -3.6839   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.0848   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -2.8442   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -2.2473   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -1.9887    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -3.2454    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.2080    3.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -2.3947    4.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -2.4875    4.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.7226    6.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.6532    6.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.8988    6.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.2238    5.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.3410    6.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.8893    6.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3303    4.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0663    0.1048    4.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.6157    3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.0735    3.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    0.9844    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    1.6020    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.5566    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    2.1129   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    2.0678   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    2.8693   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.8207   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.4400   -3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.4543   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    2.3160   -4.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    2.2387   -5.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    3.1025   -5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.2235    3.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.8629    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.2748    2.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.6948    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.2925    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.1087    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3273   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    1.7349   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.8412   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    3.2106   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    4.2588   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    5.6306   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    6.0908   -2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    7.4747   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -4.3759    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -3.7419   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -5.4410    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.9552   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -5.4763   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -6.6416   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -6.0072   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -5.7282   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -4.8137   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -3.8080   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -2.9772   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.1417   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -3.8210   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.8839   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.2638   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.2448   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -2.9124   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.5705    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -1.1749    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -3.7297    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -3.9860    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -3.0151    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -4.3046    3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.6935    5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3017    4.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.0483    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -3.5244    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.6887    5.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.1986    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -2.7287    6.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -1.3300    7.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.0562    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.6570    6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5893    4.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.9660    5.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.6603    5.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    2.6868    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155    1.0703    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.5637    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    2.2208    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194    3.1622   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.4697   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    2.3463   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.0053   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    3.9140   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.4787   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    3.4389   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    3.3316   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.7790   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9527   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.7123   -5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.4066   -4.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.9443   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    3.3886   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    2.5979   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.1839   -6.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.7456   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.4720   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.7114   -6.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.7289    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.7311    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.0440   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.3669    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.4329   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.8045    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.0697    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3503   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.4485   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.0668   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.5709   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.0666   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    3.4790   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    3.1807   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    4.3332   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    4.0551   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    6.3985   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    5.6108   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    6.2366   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    5.4249   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    8.1211   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    7.4180   -4.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    7.9128   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
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  9 67  1  0
  9 68  1  0
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 10 70  1  0
 11 71  1  0
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 14 78  1  0
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 15 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  6
 21 84  1  0
 21 85  1  0
 25 86  1  0
 25 87  1  0
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 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
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 35108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 49131  1  0
M  END

1,2-didodecanoyl-3-hexadecanoyl-sn-glycerol TG(12:0/12:0/16:0)
  Mrv1652303062005312D          

 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
   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
   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
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -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
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 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
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 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
M  END
> <DATABASE_ID>
MMDBc0047330

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1

> <INCHI_KEY>
XTHFMIVZMLNNFC-FAIXQHPJSA-N

> <FORMULA>
C43H82O6

> <MOLECULAR_WEIGHT>
695.123

> <EXACT_MASS>
694.61114036

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.11106221802505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis(dodecanoyloxy)propyl hexadecanoate

> <ALOGPS_LOGP>
10.18

> <JCHEM_LOGP>
15.367598364333332

> <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>
204.4823

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(dodecanoyloxy)propyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094986
     RDKit          3D
TG(12:0/12:0/16:0)
131130  0  0  0  0  0  0  0  0999 V2000
   -1.1128   -4.6188   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -4.9005   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -5.6682   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -5.0193   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -3.6839   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.0848   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -2.8442   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -2.2473   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -1.9887    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -3.2454    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.2080    3.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -2.3947    4.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -2.4875    4.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.7226    6.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.6532    6.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.8988    6.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.2238    5.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.3410    6.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.8893    6.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3303    4.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0663    0.1048    4.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.6157    3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.0735    3.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    0.9844    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    1.6020    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.5566    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    2.1129   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    2.0678   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    2.8693   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.8207   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.4400   -3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.4543   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    2.3160   -4.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    2.2387   -5.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    3.1025   -5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.2235    3.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.8629    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.2748    2.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.6948    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.2925    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.1087    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3273   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    1.7349   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.8412   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    3.2106   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    4.2588   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    5.6306   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    6.0908   -2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    7.4747   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -4.3759    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -3.7419   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -5.4410    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.9552   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -5.4763   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -6.6416   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -6.0072   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -5.7282   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -4.8137   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -3.8080   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -2.9772   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.1417   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -3.8210   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.8839   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.2638   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.2448   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -2.9124   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6815   -3.7297    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -3.9860    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -3.0151    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -4.3046    3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.6935    5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3017    4.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.0483    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -3.5244    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.6887    5.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.1986    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -2.7287    6.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -1.3300    7.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.0562    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.6570    6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5893    4.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.9660    5.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.6603    5.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    2.6868    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155    1.0703    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.5637    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    2.2208    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194    3.1622   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.4697   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    2.3463   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    1.0053   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    3.9140   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    2.4787   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    3.4389   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    3.3316   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.7790   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.9527   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.7123   -5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.4066   -4.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.9443   -3.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    3.3886   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    2.5979   -6.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.1839   -6.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.7456   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.4720   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.7114   -6.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.7289    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.7311    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.0440   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.3669    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.4329   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.8045    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.0697    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3503   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.4485   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.0668   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.5709   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.0666   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    3.4790   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    3.1807   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    4.3332   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    4.0551   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    6.3985   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    5.6108   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    6.2366   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    5.4249   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    8.1211   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    7.4180   -4.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    7.9128   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1,2-didodecanoyl-3-hexadecanoyl-sn-glycerol TG(12:
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-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      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.357 -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   34                                                       
CONECT    6    2   21                                                       
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                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   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                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0094986
HETATM    1  C1  UNL     1      -1.113  -4.619  -0.415  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.895  -4.900  -1.872  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.345  -5.668  -2.184  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.628  -5.019  -1.792  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.879  -3.684  -2.449  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.191  -3.085  -2.053  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.327  -2.844  -0.557  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.666  -2.247  -0.250  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.853  -1.989   1.225  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.679  -3.245   2.037  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.986  -3.208   3.457  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.392  -2.395   4.480  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.901  -2.488   4.766  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.709  -1.723   6.067  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.418  -1.653   6.690  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.279  -0.899   6.207  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.365   0.224   5.604  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.998  -1.341   6.384  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.232  -0.889   6.154  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.597  -0.330   4.829  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.066   0.105   4.870  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.423   0.616   3.595  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.721   1.073   3.385  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.463   0.984   4.439  1.00  0.00           O  
HETATM   25  C21 UNL     1      -6.250   1.602   2.144  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.380   1.557   0.930  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.124   2.113  -0.266  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.277   2.068  -1.488  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.007   2.869  -1.432  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.261   2.821  -2.729  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.846   1.440  -3.149  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.130   1.454  -4.488  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.893   2.316  -4.489  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.280   2.239  -5.896  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.967   3.103  -5.960  1.00  0.00           C  
HETATM   36  O5  UNL     1      -2.369  -1.224   3.787  1.00  0.00           O  
HETATM   37  C32 UNL     1      -1.498  -0.863   2.742  1.00  0.00           C  
HETATM   38  O6  UNL     1      -0.979   0.275   2.900  1.00  0.00           O  
HETATM   39  C33 UNL     1      -1.197  -1.695   1.567  1.00  0.00           C  
HETATM   40  C34 UNL     1       0.022  -1.292   0.809  1.00  0.00           C  
HETATM   41  C35 UNL     1       0.069   0.109   0.290  1.00  0.00           C  
HETATM   42  C36 UNL     1       1.384   0.327  -0.481  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.529   1.735  -0.969  1.00  0.00           C  
HETATM   44  C38 UNL     1       2.851   1.841  -1.726  1.00  0.00           C  
HETATM   45  C39 UNL     1       3.110   3.211  -2.243  1.00  0.00           C  
HETATM   46  C40 UNL     1       3.184   4.259  -1.181  1.00  0.00           C  
HETATM   47  C41 UNL     1       3.475   5.631  -1.740  1.00  0.00           C  
HETATM   48  C42 UNL     1       2.424   6.091  -2.720  1.00  0.00           C  
HETATM   49  C43 UNL     1       2.759   7.475  -3.262  1.00  0.00           C  
HETATM   50  H1  UNL     1      -0.224  -4.376   0.163  1.00  0.00           H  
HETATM   51  H2  UNL     1      -1.824  -3.742  -0.375  1.00  0.00           H  
HETATM   52  H3  UNL     1      -1.711  -5.441   0.077  1.00  0.00           H  
HETATM   53  H4  UNL     1      -0.875  -3.955  -2.449  1.00  0.00           H  
HETATM   54  H5  UNL     1      -1.795  -5.476  -2.213  1.00  0.00           H  
HETATM   55  H6  UNL     1       0.296  -6.642  -1.610  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.369  -6.007  -3.254  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.462  -5.728  -1.945  1.00  0.00           H  
HETATM   58  H9  UNL     1       1.570  -4.814  -0.682  1.00  0.00           H  
HETATM   59  H10 UNL     1       1.868  -3.808  -3.544  1.00  0.00           H  
HETATM   60  H11 UNL     1       1.066  -2.977  -2.202  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.396  -2.142  -2.581  1.00  0.00           H  
HETATM   62  H13 UNL     1       3.977  -3.821  -2.394  1.00  0.00           H  
HETATM   63  H14 UNL     1       3.315  -3.884  -0.119  1.00  0.00           H  
HETATM   64  H15 UNL     1       2.512  -2.264  -0.161  1.00  0.00           H  
HETATM   65  H16 UNL     1       4.714  -1.245  -0.755  1.00  0.00           H  
HETATM   66  H17 UNL     1       5.471  -2.912  -0.644  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.877  -1.570   1.422  1.00  0.00           H  
HETATM   68  H19 UNL     1       4.150  -1.175   1.501  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.682  -3.730   1.808  1.00  0.00           H  
HETATM   70  H21 UNL     1       5.400  -3.986   1.557  1.00  0.00           H  
HETATM   71  H22 UNL     1       6.130  -3.015   3.519  1.00  0.00           H  
HETATM   72  H23 UNL     1       4.988  -4.305   3.849  1.00  0.00           H  
HETATM   73  H24 UNL     1       4.862  -2.693   5.479  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.695  -1.302   4.428  1.00  0.00           H  
HETATM   75  H26 UNL     1       2.374  -2.048   3.924  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.612  -3.524   4.900  1.00  0.00           H  
HETATM   77  H28 UNL     1       3.180  -0.689   5.918  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.474  -2.199   6.766  1.00  0.00           H  
HETATM   79  H30 UNL     1       1.067  -2.729   6.867  1.00  0.00           H  
HETATM   80  H31 UNL     1       1.598  -1.330   7.798  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.432  -0.056   6.944  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.028  -1.657   6.480  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.025   0.589   4.668  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.090   0.966   5.574  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.729  -0.660   5.263  1.00  0.00           H  
HETATM   86  H37 UNL     1      -6.554   2.687   2.255  1.00  0.00           H  
HETATM   87  H38 UNL     1      -7.215   1.070   1.844  1.00  0.00           H  
HETATM   88  H39 UNL     1      -5.014   0.564   0.649  1.00  0.00           H  
HETATM   89  H40 UNL     1      -4.508   2.221   1.101  1.00  0.00           H  
HETATM   90  H41 UNL     1      -6.419   3.162  -0.091  1.00  0.00           H  
HETATM   91  H42 UNL     1      -7.026   1.470  -0.488  1.00  0.00           H  
HETATM   92  H43 UNL     1      -5.845   2.346  -2.415  1.00  0.00           H  
HETATM   93  H44 UNL     1      -4.939   1.005  -1.720  1.00  0.00           H  
HETATM   94  H45 UNL     1      -4.280   3.914  -1.161  1.00  0.00           H  
HETATM   95  H46 UNL     1      -3.330   2.479  -0.634  1.00  0.00           H  
HETATM   96  H47 UNL     1      -2.318   3.439  -2.648  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.856   3.332  -3.524  1.00  0.00           H  
HETATM   98  H49 UNL     1      -3.740   0.779  -3.316  1.00  0.00           H  
HETATM   99  H50 UNL     1      -2.235   0.953  -2.383  1.00  0.00           H  
HETATM  100  H51 UNL     1      -2.808   1.712  -5.313  1.00  0.00           H  
HETATM  101  H52 UNL     1      -1.763   0.407  -4.685  1.00  0.00           H  
HETATM  102  H53 UNL     1      -0.176   1.944  -3.756  1.00  0.00           H  
HETATM  103  H54 UNL     1      -1.116   3.389  -4.271  1.00  0.00           H  
HETATM  104  H55 UNL     1      -1.026   2.598  -6.614  1.00  0.00           H  
HETATM  105  H56 UNL     1      -0.001   1.184  -6.125  1.00  0.00           H  
HETATM  106  H57 UNL     1       1.060   3.746  -5.052  1.00  0.00           H  
HETATM  107  H58 UNL     1       1.872   2.472  -5.996  1.00  0.00           H  
HETATM  108  H59 UNL     1       0.936   3.711  -6.896  1.00  0.00           H  
HETATM  109  H60 UNL     1      -1.014  -2.729   1.960  1.00  0.00           H  
HETATM  110  H61 UNL     1      -2.094  -1.731   0.899  1.00  0.00           H  
HETATM  111  H62 UNL     1       0.172  -2.044  -0.010  1.00  0.00           H  
HETATM  112  H63 UNL     1       0.883  -1.367   1.544  1.00  0.00           H  
HETATM  113  H64 UNL     1      -0.803   0.433  -0.282  1.00  0.00           H  
HETATM  114  H65 UNL     1       0.165   0.804   1.142  1.00  0.00           H  
HETATM  115  H66 UNL     1       2.184   0.070   0.243  1.00  0.00           H  
HETATM  116  H67 UNL     1       1.476  -0.350  -1.334  1.00  0.00           H  
HETATM  117  H68 UNL     1       1.638   2.449  -0.115  1.00  0.00           H  
HETATM  118  H69 UNL     1       0.716   2.067  -1.602  1.00  0.00           H  
HETATM  119  H70 UNL     1       3.706   1.571  -1.072  1.00  0.00           H  
HETATM  120  H71 UNL     1       2.859   1.067  -2.538  1.00  0.00           H  
HETATM  121  H72 UNL     1       2.323   3.479  -2.972  1.00  0.00           H  
HETATM  122  H73 UNL     1       4.122   3.181  -2.736  1.00  0.00           H  
HETATM  123  H74 UNL     1       2.257   4.333  -0.575  1.00  0.00           H  
HETATM  124  H75 UNL     1       4.013   4.055  -0.442  1.00  0.00           H  
HETATM  125  H76 UNL     1       3.564   6.398  -0.966  1.00  0.00           H  
HETATM  126  H77 UNL     1       4.436   5.611  -2.317  1.00  0.00           H  
HETATM  127  H78 UNL     1       1.480   6.237  -2.125  1.00  0.00           H  
HETATM  128  H79 UNL     1       2.294   5.425  -3.583  1.00  0.00           H  
HETATM  129  H80 UNL     1       3.148   8.121  -2.458  1.00  0.00           H  
HETATM  130  H81 UNL     1       3.448   7.418  -4.130  1.00  0.00           H  
HETATM  131  H82 UNL     1       1.797   7.913  -3.605  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   17   18
CONECT   18   19
CONECT   19   20   81   82
CONECT   20   21   36   83
CONECT   21   22   84   85
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35  106  107  108
CONECT   36   37
CONECT   37   38   38   39
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

HMDB0094986
     RDKit          3D
TG(12:0/12:0/16:0)
131130  0  0  0  0  0  0  0  0999 V2000
   -1.1128   -4.6188   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -4.9005   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -5.6682   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -5.0193   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -3.6839   -2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.0848   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -2.8442   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -2.2473   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -1.9887    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -3.2454    2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.2080    3.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -2.3947    4.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -2.4875    4.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.7226    6.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.6532    6.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.8988    6.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.2238    5.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.3410    6.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.8893    6.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3303    4.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0663    0.1048    4.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.6157    3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    1.0735    3.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    0.9844    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    1.6020    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    1.5566    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    2.1129   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    2.0678   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    2.8693   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.8207   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.4400   -3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    1.4543   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    2.3160   -4.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    2.2387   -5.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    3.1025   -5.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.2235    3.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.8629    2.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794    0.2748    2.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.6948    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.2925    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.1087    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.3273   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    1.7349   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.8412   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    3.2106   -2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    4.2588   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    5.6306   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    6.0908   -2.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    7.4747   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -4.3759    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -3.7419   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -5.4410    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -3.9552   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -5.4763   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -6.6416   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -6.0072   -3.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -5.7282   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -4.8137   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -3.8080   -3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -2.9772   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.1417   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -3.8210   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -3.8839   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -2.2638   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -1.2448   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -2.9124   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.5705    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -1.1749    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -3.7297    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -3.9860    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -3.0151    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -4.3046    3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.6935    5.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -1.3017    4.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.0483    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -3.5244    4.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.6887    5.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.1986    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -2.7287    6.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -1.3300    7.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.0562    6.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.6570    6.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5893    4.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.9660    5.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.6603    5.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540    2.6868    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2155    1.0703    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.5637    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    2.2208    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4194    3.1622   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2351    0.9527   -2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.7123   -5.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.4066   -4.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0008    1.1839   -6.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    3.7456   -5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.4720   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.7114   -6.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1718   -2.0440   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.3669    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    0.4329   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    0.8045    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.0697    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3503   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.4485   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.0668   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.5709   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.0666   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    3.4790   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216    3.1807   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    4.3332   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    4.0551   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    6.3985   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    5.6108   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    6.2366   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    5.4249   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    8.1211   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    7.4180   -4.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    7.9128   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
TG(12:0/12:0/16:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB
TAG(12:0/12:0/16:0)	Lipid Annotator, HMDB
TG(40:0)	Lipid Annotator, HMDB
TAG(40:0)	Lipid Annotator, HMDB
Tracylglycerol(40:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-dodecanoyl-3-palmitoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(12:0/12:0/16:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-dodecanoyl-3-hexadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB

Molecular Formula

C₄₃H₈₂O₆

Average Mass

695.123

Monoisotopic Mass

694.61114036

IUPAC Name

(2S)-2,3-bis(dodecanoyloxy)propyl hexadecanoate

Traditional Name

(2S)-2,3-bis(dodecanoyloxy)propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1

InChI Key

XTHFMIVZMLNNFC-FAIXQHPJSA-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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.18	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	92.11 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
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	splash10-0udk-0000990000-2d0c0cbaac6a4ac332d8	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-0000903000-ab7afa837df25a77d8df	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-0090090900-b9f6b4caadb41f7fb596	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0350419000-0c2114e8cb9b63509ec7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-0290200000-46cb67ba6ff535fd2bf6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054k-1890200000-f5b5548c3d94859eb7a3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1110209000-8bf96e48dc21f1e911ca	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0541-5520329000-531570e007e6cdc69313	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-4891010000-fdf2535fd591967a0da6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191891	Pancreatic triacylglycerol lipase	Enzyme	P16233	Homo sapiens
MMDBp0191896	Hepatic triacylglycerol lipase	Enzyme	P11150	Homo sapiens
MMDBp0191897	Lysosomal acid lipase/cholesteryl ester hydrolase	Enzyme	P38571	Homo sapiens
MMDBp0191899	Inactive pancreatic lipase-related protein 1	Enzyme	P54315	Homo sapiens
MMDBp0191902	Patatin-like phospholipase domain-containing protein 3	Enzyme	Q9NST1	Homo sapiens
MMDBp0191906	Gastric triacylglycerol lipase	Enzyme	P07098	Homo sapiens
MMDBp0191909	Endothelial lipase	Enzyme	Q9Y5X9	Homo sapiens
MMDBp0191911	Bile salt-activated lipase	Unknown	P19835	Homo sapiens
MMDBp0191913	Diacylglycerol O-acyltransferase 1	Enzyme	O75907	Homo sapiens
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0191978	Carnitine O-palmitoyltransferase 1, muscle isoform	Enzyme	Q92523	Homo sapiens
MMDBp0191979	Carnitine O-palmitoyltransferase 1, liver isoform	Enzyme	P50416	Homo sapiens
MMDBp0191980	Lipoprotein lipase	Enzyme	P06858	Homo sapiens
MMDBp0191981	Carnitine O-palmitoyltransferase 2, mitochondrial	Enzyme	P23786	Homo sapiens
MMDBp0191984	Monoglyceride lipase	Enzyme	Q99685	Homo sapiens
MMDBp0192154	Liver carboxylesterase 1	Enzyme	P23141	Homo sapiens
MMDBp0192180	Hormone-sensitive lipase	Unknown	Q05469	Homo sapiens
MMDBp0193163	Microsomal triglyceride transfer protein large subunit	Transporter	P55157	Homo sapiens
MMDBp0193164	Apolipoprotein A-I	Enzyme	P02647	Homo sapiens
MMDBp0193165	Cholesteryl ester transfer protein	Transporter	P11597	Homo sapiens
MMDBp0193364	Apolipoprotein E	Enzyme	P02649	Homo sapiens
MMDBp0193365	Apolipoprotein C-III precursor	Transporter	P02656	Homo sapiens
MMDBp0193412	Apolipoprotein B-100	Enzyme	P04114	Homo sapiens
MMDBp0193416	Apolipoprotein A-IV precursor	Transporter	P06727	Homo sapiens
MMDBp0193430	Platelet glycoprotein 4	Transporter	P16671	Homo sapiens
MMDBp0193680	Protein disulfide-isomerase	Enzyme	P07237	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193848	Patatin-like phospholipase domain-containing protein 4	Enzyme	P41247	Homo sapiens
MMDBp0193856	Long-chain fatty acid transport protein 1	Transporter	Q6PCB7	Homo sapiens
MMDBp0193979	Diacylglycerol O-acyltransferase 2	Enzyme	Q96PD7	Homo sapiens
MMDBp0193981	2-acylglycerol O-acyltransferase 1	Enzyme	Q96PD6	Homo sapiens
MMDBp0194080	2-acylglycerol O-acyltransferase 3	Enzyme	Q86VF5	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194108	Glycerol-3-phosphate acyltransferase 3	Enzyme	Q53EU6	Homo sapiens
MMDBp0194141	Patatin-like phospholipase domain-containing protein 2	Enzyme	Q96AD5	Homo sapiens
MMDBp0196452	Pancreatic lipase-related protein 3	Enzyme	Q17RR3	Homo sapiens
MMDBp0196500	Perilipin-4	Unknown	Q96Q06	Homo sapiens
MMDBp0196501	Apolipoprotein C-II	Unknown	P02655	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0037237	TG(12:0/12:0/16:0)	DG(16:0/12:0/0:0)	Triacylglycerol lipase 4	Lipid (ester bond) hydrolysis; Reduction	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0094986

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066772

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

101749957

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. doi: 10.1042/bj0900140. [PubMed:5832283 ]
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 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. doi: 10.1038/sj.ejcn.1601470. [PubMed:12494309 ]
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 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for TG(12:0/12:0/16:0) (MMDBc0047330)

MOL for #<Metabolite:0x000055e8c8fe88f8>

3D MOL for #<Metabolite:0x000055e8c8fe88f8>

3D SDF for #<Metabolite:0x000055e8c8fe88f8>

3D-SDF for #<Metabolite:0x000055e8c8fe88f8>

PDB for #<Metabolite:0x000055e8c8fe88f8>

3D PDB for #<Metabolite:0x000055e8c8fe88f8>

SMILES for #<Metabolite:0x000055e8c8fe88f8>

INCHI for #<Metabolite:0x000055e8c8fe88f8>

Structure for #<Metabolite:0x000055e8c8fe88f8>

3D Structure for #<Metabolite:0x000055e8c8fe88f8>