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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:36:55 UTC

Update Date

2021-09-26 23:16:31 UTC

HMDB ID

HMDB0259146

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triamcinolone acetonide 21-palmitate

Description

2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triamcinolone acetonide 21-palmitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triamcinolone acetonide 21-palmitate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112123372D          

 48 52  0  0  0  0            999 V2000
   12.3404    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0590    6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7693    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4879    6.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    5.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9168    6.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3457    6.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559    5.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4848    5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9137    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6323    6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3425    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611    6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0695    6.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7714    5.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900    5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1832    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1919    4.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9189    5.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6375    6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2450    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9018    5.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0822    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5906    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9185    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7381    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2297    4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0493    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3772    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8856    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2135    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7219    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0498    0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9023    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5744    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0660    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1952    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2465    2.9881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2770    5.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4741    7.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6545    7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3114    6.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6542    8.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9487    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 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
 25 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END

HMDB0259146
     RDKit          3D
Triamcinolone acetonide 21-palmitate
109113  0  0  0  0  0  0  0  0999 V2000
   12.3125    0.9418    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    0.6846    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    1.7545    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.5991    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.2379    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    0.0417   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    1.0891   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.9541   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -0.2508   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -0.9131   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -1.6068   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -0.8836   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.2889   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.0203    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1269    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.3631    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.5327    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.5380    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.0254   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.4479    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.2846    1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.0567    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.4175   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.7867   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.2053   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -3.4579   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -3.3267    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -2.2916    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -2.1916    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -1.0462    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -0.4872    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -0.9084    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8673   -0.6510    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    0.7876    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    1.4548    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1595    2.8591    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    3.5091    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1136    3.4421   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    2.7493   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914    1.3434   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.5681   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    1.0277    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.6317    1.5267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6235   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    3.0002   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.0821   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.0993    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1378    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098    2.0335    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    0.6570   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863    0.3762    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    0.8177    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6129   -0.3162    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408    2.7498    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    1.7132   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.6487    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786    2.3787    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.5855    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2552    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -0.9731   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    0.0257   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    2.1145   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    1.2480   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    1.3077   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    1.8405   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.0201   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -1.0707   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -1.6621   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -0.1431   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -2.1441   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5005   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.6997    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.6319    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0385   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.9730   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.8283    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.4575    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7613    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.7395    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.7047   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.8714   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.0513   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -2.5568   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -4.2289   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -4.3370   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -2.7452   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -3.8673   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.4688    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -3.1181    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.0395    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.3691   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.8787   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -0.2773    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009   -1.9910    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349   -0.8691    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180   -1.2834    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7603    0.9971    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    4.5059   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    3.3079   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -0.3361   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.3156   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5241    1.2454   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    1.6288   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    3.1096    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.8174   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    1.8586    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.0837    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.0751    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.6655    2.7747 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  2  0
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 22 23  1  0
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 24 25  1  0
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 27 28  1  0
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 29 30  1  0
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 36 38  1  0
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 40 41  1  0
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 47 22  1  0
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 40 34  1  0
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  1 50  1  0
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  3 54  1  0
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 41102  1  0
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 48107  1  0
 48108  1  0
 48109  1  0
M  END


  Mrv1652309112123372D          

 48 52  0  0  0  0            999 V2000
   12.3404    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0590    6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7693    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4879    6.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    5.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9168    6.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6271    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3457    6.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559    5.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4848    5.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9137    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6323    6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3425    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0611    6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0695    6.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7714    5.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900    5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1832    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1919    4.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9189    5.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6375    6.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2450    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9018    5.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0822    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5906    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9185    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7381    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2297    4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0493    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3772    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8856    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2135    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7219    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0498    0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9023    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5744    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0660    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1952    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2465    2.9881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    3.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2770    5.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4741    7.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6545    7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3114    6.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6542    8.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9487    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 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
 25 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259146

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H61FO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)46-27-33(44)40-34(47-36(2,3)48-40)25-31-30-21-20-28-24-29(42)22-23-37(28,4)39(30,41)32(43)26-38(31,40)5/h22-24,30-32,34,43H,6-21,25-27H2,1-5H3

> <INCHI_KEY>
DZQIYNZZUKIZNS-UHFFFAOYSA-N

> <FORMULA>
C40H61FO7

> <MOLECULAR_WEIGHT>
672.919

> <EXACT_MASS>
672.440132467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.68852312296121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
8.865171764333333

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.46458081176888

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.633917712846223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393442201032527

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
185.18120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259146
     RDKit          3D
Triamcinolone acetonide 21-palmitate
109113  0  0  0  0  0  0  0  0999 V2000
   12.3125    0.9418    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    0.6846    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    1.7545    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.5991    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.2379    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    0.0417   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    1.0891   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.9541   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -0.2508   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -0.9131   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -1.6068   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -0.8836   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.2889   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.0203    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1269    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.3631    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.5327    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.5380    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.0254   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.4479    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.2846    1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.0567    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.4175   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.7867   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.2053   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -3.4579   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -3.3267    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -2.2916    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -2.1916    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -1.0462    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -0.4872    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -0.9084    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8673   -0.6510    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    0.7876    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    1.4548    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1595    2.8591    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    3.5091    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1136    3.4421   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    2.7493   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914    1.3434   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.5681   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    1.0277    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.6317    1.5267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6235   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    3.0002   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.0821   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.0993    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1378    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098    2.0335    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    0.6570   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863    0.3762    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    0.8177    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6129   -0.3162    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408    2.7498    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    1.7132   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.6487    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786    2.3787    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.5855    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2552    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -0.9731   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    0.0257   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    2.1145   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    1.2480   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    1.3077   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    1.8405   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.0201   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -1.0707   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -1.6621   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -0.1431   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -2.1441   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5005   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.6997    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.6319    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0385   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.9730   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.8283    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.4575    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7613    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.7395    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.7047   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.8714   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.0513   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -2.5568   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -4.2289   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -4.3370   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -2.7452   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -3.8673   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.4688    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -3.1181    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.0395    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.3691   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.8787   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -0.2773    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009   -1.9910    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349   -0.8691    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180   -1.2834    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7603    0.9971    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    4.5059   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    3.3079   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -0.3361   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.3156   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5241    1.2454   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    1.6288   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    3.1096    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.8174   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    1.8586    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.0837    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.0751    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.6655    2.7747 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 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  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 28 22  1  0
 47 30  1  0
 47 22  1  0
 42 31  1  0
 40 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
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 11 70  1  0
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 33 95  1  0
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 38 98  1  0
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 41100  1  0
 41101  1  0
 41102  1  0
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 46105  1  0
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 48107  1  0
 48108  1  0
 48109  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      23.035  10.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.377  11.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.703  10.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.044  11.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.370  10.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.711  11.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.037  10.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.379  11.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.704  10.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.046  11.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.372  10.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.713  11.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.039  10.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.380  11.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.706  10.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.047  11.204   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      43.063  12.744   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      44.373  10.421   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      45.715  11.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.009  10.609   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      47.025   8.854   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      48.382  11.150   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.723  11.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.857  10.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.217   9.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.687   9.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.769   8.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.381   6.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.911   6.814   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.829   8.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.359   7.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.971   6.462   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.053   5.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      52.665   3.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.748   2.575   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      52.360   1.162   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      50.218   2.751   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.606   4.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.523   5.401   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.898   6.224   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0      48.993   5.578   0.000  0.00  0.00           F+0
HETATM   42  O   UNK     0      47.464   5.754   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      47.184   9.976   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      49.418  13.416   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      47.888  13.593   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      47.248  12.192   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      47.888  15.133   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.571  14.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   46                                             
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   22   27   43                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   39   41                                             
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   29   40                                             
CONECT   40   39                                                            
CONECT   41   29                                                            
CONECT   42   28                                                            
CONECT   43   26                                                            
CONECT   44   23   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45   22                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0259146
HETATM    1  C1  UNL     1      12.313   0.942   0.788  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.977   0.685   1.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.039   1.755   0.987  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.689   1.599   1.608  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.099   0.238   1.256  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.966   0.042  -0.217  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.062   1.089  -0.804  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.895   0.954  -2.261  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.426  -0.251  -2.894  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.154  -0.913  -2.745  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.632  -1.607  -1.585  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.398  -0.884  -0.331  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.473   0.289  -0.564  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.231   1.020   0.718  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.606   0.127   1.749  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.322  -0.363   1.138  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.927  -1.533   1.301  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.572   0.538   0.371  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.631   0.025  -0.196  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.594  -0.448   0.823  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.256  -0.285   1.989  1.00  0.00           O  
HETATM   22  C19 UNL     1      -2.857  -1.057   0.412  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.914  -1.417  -0.932  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.760  -2.787  -1.006  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.352  -3.205  -1.448  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.690  -3.458  -2.014  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.009  -3.327   0.229  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.302  -2.292   1.119  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.837  -2.192   1.291  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.148  -1.046   0.390  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.497  -0.487   0.371  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.456  -0.908   1.445  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.867  -0.651   0.906  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.941   0.788   0.455  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.972   1.455   0.864  1.00  0.00           C  
HETATM   36  C31 UNL     1     -10.160   2.859   0.514  1.00  0.00           C  
HETATM   37  O6  UNL     1     -11.171   3.509   0.911  1.00  0.00           O  
HETATM   38  C32 UNL     1      -9.114   3.442  -0.311  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.080   2.749  -0.719  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.891   1.343  -0.395  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.960   0.568  -1.738  1.00  0.00           C  
HETATM   42  C36 UNL     1      -6.536   1.028   0.268  1.00  0.00           C  
HETATM   43  F1  UNL     1      -6.675   1.632   1.527  1.00  0.00           F  
HETATM   44  C37 UNL     1      -5.407   1.623  -0.460  1.00  0.00           C  
HETATM   45  O7  UNL     1      -5.377   3.000  -0.118  1.00  0.00           O  
HETATM   46  C38 UNL     1      -4.056   1.082  -0.103  1.00  0.00           C  
HETATM   47  C39 UNL     1      -4.028  -0.099   0.772  1.00  0.00           C  
HETATM   48  C40 UNL     1      -3.944   0.138   2.242  1.00  0.00           C  
HETATM   49  H1  UNL     1      12.510   2.034   0.880  1.00  0.00           H  
HETATM   50  H2  UNL     1      12.255   0.657  -0.297  1.00  0.00           H  
HETATM   51  H3  UNL     1      13.086   0.376   1.319  1.00  0.00           H  
HETATM   52  H4  UNL     1      11.155   0.818   2.568  1.00  0.00           H  
HETATM   53  H5  UNL     1      10.613  -0.316   1.204  1.00  0.00           H  
HETATM   54  H6  UNL     1      10.441   2.750   1.304  1.00  0.00           H  
HETATM   55  H7  UNL     1       9.946   1.713  -0.121  1.00  0.00           H  
HETATM   56  H8  UNL     1       8.787   1.649   2.723  1.00  0.00           H  
HETATM   57  H9  UNL     1       7.979   2.379   1.292  1.00  0.00           H  
HETATM   58  H10 UNL     1       8.676  -0.586   1.732  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.058   0.255   1.680  1.00  0.00           H  
HETATM   60  H12 UNL     1       7.524  -0.973  -0.387  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.953   0.026  -0.709  1.00  0.00           H  
HETATM   62  H14 UNL     1       7.614   2.114  -0.669  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.162   1.248  -0.227  1.00  0.00           H  
HETATM   64  H16 UNL     1       7.890   1.308  -2.734  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.219   1.841  -2.581  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.500  -0.020  -4.053  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.286  -1.071  -2.847  1.00  0.00           H  
HETATM   68  H20 UNL     1       5.010  -1.662  -3.656  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.339  -0.143  -3.123  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.630  -2.144  -1.860  1.00  0.00           H  
HETATM   71  H23 UNL     1       5.307  -2.500  -1.314  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.249  -0.700   0.317  1.00  0.00           H  
HETATM   73  H25 UNL     1       3.783  -1.632   0.361  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.498  -0.038  -0.988  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.909   0.973  -1.315  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.490   1.828   0.501  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.180   1.457   1.106  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.270   0.761   2.614  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.179  -0.740   2.053  1.00  0.00           H  
HETATM   80  H32 UNL     1      -0.331  -0.705  -0.954  1.00  0.00           H  
HETATM   81  H33 UNL     1      -1.093   0.871  -0.807  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.608  -3.051  -0.645  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.037  -2.557  -2.299  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.362  -4.229  -1.827  1.00  0.00           H  
HETATM   85  H37 UNL     1      -3.197  -4.337  -2.471  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.982  -2.745  -2.785  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.595  -3.867  -1.484  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.801  -2.469   2.086  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.252  -3.118   0.850  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.099  -2.039   2.337  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.854  -1.369  -0.658  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.989  -0.879  -0.581  1.00  0.00           H  
HETATM   93  H45 UNL     1      -7.371  -0.277   2.362  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.401  -1.991   1.670  1.00  0.00           H  
HETATM   95  H47 UNL     1      -9.635  -0.869   1.658  1.00  0.00           H  
HETATM   96  H48 UNL     1      -9.018  -1.283   0.033  1.00  0.00           H  
HETATM   97  H49 UNL     1     -10.760   0.997   1.496  1.00  0.00           H  
HETATM   98  H50 UNL     1      -9.198   4.506  -0.602  1.00  0.00           H  
HETATM   99  H51 UNL     1      -7.345   3.308  -1.336  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.574  -0.336  -1.637  1.00  0.00           H  
HETATM  101  H53 UNL     1      -6.983   0.316  -2.130  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.524   1.245  -2.431  1.00  0.00           H  
HETATM  103  H55 UNL     1      -5.562   1.629  -1.559  1.00  0.00           H  
HETATM  104  H56 UNL     1      -5.606   3.110   0.819  1.00  0.00           H  
HETATM  105  H57 UNL     1      -3.535   0.817  -1.060  1.00  0.00           H  
HETATM  106  H58 UNL     1      -3.372   1.859   0.351  1.00  0.00           H  
HETATM  107  H59 UNL     1      -3.415   1.084   2.476  1.00  0.00           H  
HETATM  108  H60 UNL     1      -4.941   0.075   2.771  1.00  0.00           H  
HETATM  109  H61 UNL     1      -3.357  -0.665   2.775  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   80   81
CONECT   20   21   21   22
CONECT   22   23   28   47
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   82   83   84
CONECT   26   85   86   87
CONECT   27   28
CONECT   28   29   88
CONECT   29   30   89   90
CONECT   30   31   47   91
CONECT   31   32   42   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   35   40
CONECT   35   36   97
CONECT   36   37   37   38
CONECT   38   39   39   98
CONECT   39   40   99
CONECT   40   41   42
CONECT   41  100  101  102
CONECT   42   43   44
CONECT   44   45   46  103
CONECT   45  104
CONECT   46   47  105  106
CONECT   47   48
CONECT   48  107  108  109
END

HMDB0259146
     RDKit          3D
Triamcinolone acetonide 21-palmitate
109113  0  0  0  0  0  0  0  0999 V2000
   12.3125    0.9418    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    0.6846    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386    1.7545    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.5991    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    0.2379    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    0.0417   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    1.0891   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.9541   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -0.2508   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -0.9131   -2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -1.6068   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -0.8836   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.2889   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.0203    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1269    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.3631    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.5327    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.5380    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.0254   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -0.4479    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.2846    1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.0567    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.4175   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -2.7867   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.2053   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -3.4579   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -3.3267    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -2.2916    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -2.1916    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -1.0462    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968   -0.4872    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4558   -0.9084    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8673   -0.6510    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406    0.7876    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9721    1.4548    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1595    2.8591    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    3.5091    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1136    3.4421   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802    2.7493   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8914    1.3434   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9601    0.5681   -1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364    1.0277    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748    1.6317    1.5267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6235   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    3.0002   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.0821   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.0993    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1378    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098    2.0335    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    0.6570   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863    0.3762    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    0.8177    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6129   -0.3162    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408    2.7498    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464    1.7132   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.6487    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786    2.3787    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.5855    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2552    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240   -0.9731   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    0.0257   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    2.1145   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    1.2480   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    1.3077   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    1.8405   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -0.0201   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -1.0707   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101   -1.6621   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -0.1431   -3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -2.1441   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5005   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.6997    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.6319    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.0385   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.9730   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.8283    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.4575    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.7613    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.7395    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.7047   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.8714   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.0513   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -2.5568   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -4.2289   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -4.3370   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -2.7452   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -3.8673   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.4688    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -3.1181    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.0395    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -1.3691   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886   -0.8787   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3706   -0.2773    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009   -1.9910    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6349   -0.8691    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180   -1.2834    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7603    0.9971    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    4.5059   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    3.3079   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -0.3361   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9831    0.3156   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5241    1.2454   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    1.6288   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    3.1096    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.8174   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    1.8586    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.0837    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.0751    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.6655    2.7747 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
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 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  2  0
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  1 49  1  0
  1 50  1  0
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 41100  1  0
 41101  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0,.0,.0,]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoic acid	Generator
Triamcinolone acetonide 21-palmitic acid	Generator

Chemical Formula

C₄₀H₆₁FO₇

Average Molecular Weight

672.919

Monoisotopic Molecular Weight

672.440132467

IUPAC Name

2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate

Traditional Name

2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C

InChI Identifier

InChI=1S/C40H61FO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(45)46-27-33(44)40-34(47-36(2,3)48-40)25-31-30-21-20-28-24-29(42)22-23-37(28,4)39(30,41)32(43)26-38(31,40)5/h22-24,30-32,34,43H,6-21,25-27H2,1-5H3

InChI Key

DZQIYNZZUKIZNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
Halo-steroid
9-halo-steroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Ketal
Alpha-acyloxy ketone
Cyclic alcohol
Meta-dioxolane
Cyclic ketone
Secondary alcohol
Ketone
Halohydrin
Fluorohydrin
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.57	ALOGPS
logP	8.87	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	185.18 m³·mol⁻¹	ChemAxon
Polarizability	77.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	284.027	30932474
DeepCCS	[M+Na]+	258.886	30932474
AllCCS	[M+H]+	253.4	32859911
AllCCS	[M+H-H2O]+	253.1	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	236.6	32859911
AllCCS	[M+Na-2H]-	241.6	32859911
AllCCS	[M+HCOO]-	247.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triamcinolone acetonide 21-palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	5700.1	Standard polar	33892256
Triamcinolone acetonide 21-palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	4199.2	Standard non polar	33892256
Triamcinolone acetonide 21-palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C	4718.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triamcinolone acetonide 21-palmitate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	4502.9	Semi standard non polar	33892256
Triamcinolone acetonide 21-palmitate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	4646.8	Standard non polar	33892256
Triamcinolone acetonide 21-palmitate,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	5112.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone acetonide 21-palmitate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone acetonide 21-palmitate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone acetonide 21-palmitate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone acetonide 21-palmitate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11319923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22290064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Triamcinolone acetonide 21-palmitate (HMDB0259146)

MOL for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

3D MOL for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

3D SDF for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

3D-SDF for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

PDB for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

3D PDB for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

SMILES for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

INCHI for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

Structure for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

3D Structure for HMDB0259146 (Triamcinolone acetonide 21-palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra