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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:59:05 UTC

Update Date

2021-09-26 22:58:54 UTC

HMDB ID

HMDB0248560

Secondary Accession Numbers

None

Metabolite Identification

Common Name

arachidyl amido cholanoic acid

Description

arachidyl amido cholanoic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on arachidyl amido cholanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arachidyl amido cholanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically arachidyl amido cholanoic acid 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

  Mrv1652309112103592D          

 50 53  0  0  0  0            999 V2000
  -10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162  -16.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367  -16.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723  -15.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792  -15.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342  -14.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313  -16.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383  -16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903  -16.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973  -16.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353  -17.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 35 47  1  0  0  0  0
 34 48  1  0  0  0  0
 30 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END

HMDB0248560
     RDKit          3D
arachidyl amido cholanoic acid
129132  0  0  0  0  0  0  0  0999 V2000
   16.3831    1.4695    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7741    0.1208    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037    0.1533    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6226    1.1979   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.2658    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047    1.6143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306    1.8539    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    0.9175    2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708    0.4862    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.1810    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.6916   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.4086   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.0671   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.7012   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -2.0433   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -2.8395   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.2849   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.4039   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -1.4492   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.1026   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -3.2994   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.4203   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -2.1100    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -2.6127   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -2.2516   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.7333   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1253   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.2689    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3275    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    0.3748    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.4178    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.3922    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    0.6902    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.5941    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -1.0912   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4782   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9626   -0.9571    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777    0.9953   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257    1.0642   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308    1.8263    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8880    1.4515    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6784    1.1039    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9087    0.5368    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5334    1.1401   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5198    0.1891   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1729    0.4739   -2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7390   -1.0367   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706    3.1196    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8108    2.8070    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.6240    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0144    2.1869   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0544    1.8781    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970    1.4401    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8416   -0.0690   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3336   -0.6712    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2537    0.3044    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778   -0.8470    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    0.9831   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996    2.2229    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    1.8144   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    0.1664    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5402    2.5569    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    0.7989    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.1829    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861    2.8708    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.2452    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.0531    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -0.1799    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    1.3865    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006   -1.0684    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374    0.5154   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -1.4919   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585   -1.0912   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    1.0221   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.1261   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.4873   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.0486   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.0801   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.8275   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -2.6378   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -1.9828    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -3.7942   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.3237    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -3.9074   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -4.1368   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -3.1511   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.9443   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.9174   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.6436   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.4206   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -3.0050    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.7253   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.3564   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.7305    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.6405   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.1630   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    0.9531   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -0.7100   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.5326    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285   -2.0410    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -0.7928    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    0.8420    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -0.3421    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    1.9428    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    2.9264    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339    0.4660    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -1.3638    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331   -0.9558   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4440   -2.2026   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3043   -0.9425   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -1.6915    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9129    0.2888   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.9907   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1944    2.2093   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4746    2.4419    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030    1.7294    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7126    1.2194   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2915   -1.3671   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    3.4604    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1601    3.9609   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 50129  1  0
M  END

  Mrv1652309112103592D          

 50 53  0  0  0  0            999 V2000
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    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5342  -14.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313  -16.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383  -16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903  -16.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9973  -16.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353  -17.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -13.6125    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
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 17 18  1  0  0  0  0
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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 35 47  1  0  0  0  0
 34 48  1  0  0  0  0
 30 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248560

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(CC(O)C3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)

> <INCHI_KEY>
SHKXZIQNFMOPBS-UHFFFAOYSA-N

> <FORMULA>
C44H79NO5

> <MOLECULAR_WEIGHT>
702.118

> <EXACT_MASS>
701.595824648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.57034859650254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
10.452662415000002

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.93535520454775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475014220785986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0881779234004425

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
204.73450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248560
     RDKit          3D
arachidyl amido cholanoic acid
129132  0  0  0  0  0  0  0  0999 V2000
   16.3831    1.4695    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7741    0.1208    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037    0.1533    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6226    1.1979   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.2658    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047    1.6143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306    1.8539    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    0.9175    2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708    0.4862    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.1810    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.6916   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.4086   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.0671   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.7012   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -2.0433   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -2.8395   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.2849   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.4039   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -1.4492   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.1026   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -3.2994   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.4203   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -2.1100    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -2.6127   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -2.2516   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.7333   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1253   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.2689    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3275    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    0.3748    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.4178    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.3922    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    0.6902    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.5941    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -1.0912   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4782   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9626   -0.9571    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777    0.9953   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257    1.0642   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308    1.8263    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8880    1.4515    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6784    1.1039    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9087    0.5368    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5334    1.1401   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5198    0.1891   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1729    0.4739   -2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7390   -1.0367   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706    3.1196    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8108    2.8070    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.6240    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0144    2.1869   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0544    1.8781    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970    1.4401    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8416   -0.0690   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3336   -0.6712    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2537    0.3044    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778   -0.8470    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    0.9831   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996    2.2229    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    1.8144   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    0.1664    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5402    2.5569    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    0.7989    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.1829    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861    2.8708    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1503   -3.7942   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.3237    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -3.9074   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5670   -0.9174   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.6436   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.4206   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -3.0050    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -3.7253   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.3564   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.7305    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -2.6405   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.1630   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9383   -0.7928    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7379   -0.3421    2.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1339    0.4660    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -1.3638    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3043   -0.9425   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9129    0.2888   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2486    0.9907   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200    2.0402   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1944    2.2093   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4746    2.4419    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030    1.7294    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    1.2193    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2915   -1.3671   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    3.4604    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1601    3.9609   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7695    2.6174    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    3.7246    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561    2.0764   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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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     -20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.668 -23.870   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.657 -30.766   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.189 -30.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.815 -29.520   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.321 -29.200   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.797 -27.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.352 -30.345   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.858 -30.025   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.889 -31.169   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.395 -30.849   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.413 -32.634   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.077 -27.864   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669 -30.800   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003 -25.410   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32   50                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36   39   47                                             
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   35                                                            
CONECT   48   34                                                            
CONECT   49   30                                                            
CONECT   50   26                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

COMPND    HMDB0248560
HETATM    1  C1  UNL     1      16.383   1.470   0.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.774   0.121   0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.304   0.153   0.692  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.623   1.198  -0.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.124   1.266   0.250  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.905   1.614   1.644  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.631   1.854   2.298  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.545   0.918   2.439  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.671   0.486   1.366  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.160  -0.181   0.178  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.936  -0.692  -0.662  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.074   0.409  -1.099  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.923   0.067  -1.937  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.756  -0.701  -1.490  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.976  -2.043  -0.942  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.763  -2.840  -0.613  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.834  -3.285  -1.638  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.046  -2.404  -2.493  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.083  -1.449  -1.846  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.040  -2.103  -1.066  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.149  -3.299  -0.735  1.00  0.00           O  
HETATM   22  N1  UNL     1      -1.148  -1.420  -0.649  1.00  0.00           N  
HETATM   23  C21 UNL     1      -2.174  -2.110   0.129  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.280  -2.613  -0.785  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.655  -2.252  -0.343  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.814  -0.733  -0.135  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.633  -0.125  -1.483  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.742  -0.269   0.780  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.766  -1.327   1.231  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.270   0.375   2.049  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.300   1.418   1.681  1.00  0.00           C  
HETATM   32  O2  UNL     1      -4.829   2.392   0.834  1.00  0.00           O  
HETATM   33  C30 UNL     1      -6.503   0.690   1.133  1.00  0.00           C  
HETATM   34  C31 UNL     1      -6.179  -0.594   0.480  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.273  -1.091  -0.412  1.00  0.00           C  
HETATM   36  C33 UNL     1      -8.633  -0.478  -0.053  1.00  0.00           C  
HETATM   37  O3  UNL     1      -8.963  -0.957   1.159  1.00  0.00           O  
HETATM   38  C34 UNL     1      -8.578   0.995  -0.271  1.00  0.00           C  
HETATM   39  C35 UNL     1      -8.326   1.064  -1.811  1.00  0.00           C  
HETATM   40  C36 UNL     1      -9.731   1.826   0.000  1.00  0.00           C  
HETATM   41  C37 UNL     1     -10.888   1.452   0.816  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.678   1.104   2.255  1.00  0.00           C  
HETATM   43  C39 UNL     1     -11.909   0.537   0.153  1.00  0.00           C  
HETATM   44  C40 UNL     1     -12.533   1.140  -1.093  1.00  0.00           C  
HETATM   45  C41 UNL     1     -13.520   0.189  -1.691  1.00  0.00           C  
HETATM   46  O4  UNL     1     -14.173   0.474  -2.724  1.00  0.00           O  
HETATM   47  O5  UNL     1     -13.739  -1.037  -1.119  1.00  0.00           O  
HETATM   48  C42 UNL     1      -9.171   3.120   0.627  1.00  0.00           C  
HETATM   49  C43 UNL     1      -7.811   2.807   1.139  1.00  0.00           C  
HETATM   50  C44 UNL     1      -7.334   1.624   0.322  1.00  0.00           C  
HETATM   51  H1  UNL     1      16.014   2.187  -0.209  1.00  0.00           H  
HETATM   52  H2  UNL     1      16.054   1.878   1.541  1.00  0.00           H  
HETATM   53  H3  UNL     1      17.497   1.440   0.485  1.00  0.00           H  
HETATM   54  H4  UNL     1      15.842  -0.069  -0.835  1.00  0.00           H  
HETATM   55  H5  UNL     1      16.334  -0.671   0.821  1.00  0.00           H  
HETATM   56  H6  UNL     1      14.254   0.304   1.788  1.00  0.00           H  
HETATM   57  H7  UNL     1      13.878  -0.847   0.419  1.00  0.00           H  
HETATM   58  H8  UNL     1      13.661   0.983  -1.194  1.00  0.00           H  
HETATM   59  H9  UNL     1      14.000   2.223   0.060  1.00  0.00           H  
HETATM   60  H10 UNL     1      11.603   1.814  -0.531  1.00  0.00           H  
HETATM   61  H11 UNL     1      11.829   0.166   0.121  1.00  0.00           H  
HETATM   62  H12 UNL     1      12.540   2.557   1.840  1.00  0.00           H  
HETATM   63  H13 UNL     1      12.427   0.799   2.306  1.00  0.00           H  
HETATM   64  H14 UNL     1      10.893   2.183   3.402  1.00  0.00           H  
HETATM   65  H15 UNL     1      10.186   2.871   1.889  1.00  0.00           H  
HETATM   66  H16 UNL     1       8.857   1.245   3.340  1.00  0.00           H  
HETATM   67  H17 UNL     1       9.962  -0.053   2.980  1.00  0.00           H  
HETATM   68  H18 UNL     1       7.842  -0.180   1.825  1.00  0.00           H  
HETATM   69  H19 UNL     1       8.034   1.386   0.998  1.00  0.00           H  
HETATM   70  H20 UNL     1       9.801  -1.068   0.320  1.00  0.00           H  
HETATM   71  H21 UNL     1       9.637   0.515  -0.578  1.00  0.00           H  
HETATM   72  H22 UNL     1       7.559  -1.492  -0.052  1.00  0.00           H  
HETATM   73  H23 UNL     1       8.458  -1.091  -1.595  1.00  0.00           H  
HETATM   74  H24 UNL     1       6.662   1.022  -0.234  1.00  0.00           H  
HETATM   75  H25 UNL     1       7.725   1.126  -1.690  1.00  0.00           H  
HETATM   76  H26 UNL     1       6.345  -0.487  -2.859  1.00  0.00           H  
HETATM   77  H27 UNL     1       5.580   1.049  -2.460  1.00  0.00           H  
HETATM   78  H28 UNL     1       4.061  -0.080  -0.832  1.00  0.00           H  
HETATM   79  H29 UNL     1       4.108  -0.827  -2.418  1.00  0.00           H  
HETATM   80  H30 UNL     1       5.646  -2.638  -1.596  1.00  0.00           H  
HETATM   81  H31 UNL     1       5.556  -1.983   0.063  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.150  -3.794  -0.099  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.267  -2.324   0.264  1.00  0.00           H  
HETATM   84  H34 UNL     1       3.487  -3.907  -2.381  1.00  0.00           H  
HETATM   85  H35 UNL     1       2.213  -4.137  -1.205  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.304  -3.151  -3.038  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.516  -1.944  -3.357  1.00  0.00           H  
HETATM   88  H38 UNL     1       0.567  -0.917  -2.696  1.00  0.00           H  
HETATM   89  H39 UNL     1       1.577  -0.644  -1.278  1.00  0.00           H  
HETATM   90  H40 UNL     1      -1.223  -0.421  -0.938  1.00  0.00           H  
HETATM   91  H41 UNL     1      -1.635  -3.005   0.572  1.00  0.00           H  
HETATM   92  H42 UNL     1      -3.232  -3.725  -0.761  1.00  0.00           H  
HETATM   93  H43 UNL     1      -3.070  -2.356  -1.865  1.00  0.00           H  
HETATM   94  H44 UNL     1      -4.822  -2.730   0.643  1.00  0.00           H  
HETATM   95  H45 UNL     1      -5.371  -2.640  -1.066  1.00  0.00           H  
HETATM   96  H46 UNL     1      -3.518  -0.163  -1.687  1.00  0.00           H  
HETATM   97  H47 UNL     1      -4.874   0.953  -1.500  1.00  0.00           H  
HETATM   98  H48 UNL     1      -5.082  -0.710  -2.309  1.00  0.00           H  
HETATM   99  H49 UNL     1      -3.105   0.533   0.300  1.00  0.00           H  
HETATM  100  H50 UNL     1      -3.228  -2.041   1.948  1.00  0.00           H  
HETATM  101  H51 UNL     1      -1.938  -0.793   1.752  1.00  0.00           H  
HETATM  102  H52 UNL     1      -3.368   0.842   2.535  1.00  0.00           H  
HETATM  103  H53 UNL     1      -4.738  -0.342   2.723  1.00  0.00           H  
HETATM  104  H54 UNL     1      -5.547   1.943   2.647  1.00  0.00           H  
HETATM  105  H55 UNL     1      -4.103   2.926   1.227  1.00  0.00           H  
HETATM  106  H56 UNL     1      -7.134   0.466   2.052  1.00  0.00           H  
HETATM  107  H57 UNL     1      -6.140  -1.364   1.326  1.00  0.00           H  
HETATM  108  H58 UNL     1      -7.133  -0.956  -1.481  1.00  0.00           H  
HETATM  109  H59 UNL     1      -7.444  -2.203  -0.281  1.00  0.00           H  
HETATM  110  H60 UNL     1      -9.304  -0.942  -0.836  1.00  0.00           H  
HETATM  111  H61 UNL     1      -9.612  -1.692   1.130  1.00  0.00           H  
HETATM  112  H62 UNL     1      -8.913   0.289  -2.307  1.00  0.00           H  
HETATM  113  H63 UNL     1      -7.249   0.991  -1.997  1.00  0.00           H  
HETATM  114  H64 UNL     1      -8.720   2.040  -2.164  1.00  0.00           H  
HETATM  115  H65 UNL     1     -10.194   2.209  -0.964  1.00  0.00           H  
HETATM  116  H66 UNL     1     -11.475   2.442   0.867  1.00  0.00           H  
HETATM  117  H67 UNL     1     -11.303   1.729   2.969  1.00  0.00           H  
HETATM  118  H68 UNL     1      -9.670   1.219   2.632  1.00  0.00           H  
HETATM  119  H69 UNL     1     -11.130   0.084   2.420  1.00  0.00           H  
HETATM  120  H70 UNL     1     -12.787   0.437   0.860  1.00  0.00           H  
HETATM  121  H71 UNL     1     -11.504  -0.426  -0.139  1.00  0.00           H  
HETATM  122  H72 UNL     1     -11.713   1.219  -1.847  1.00  0.00           H  
HETATM  123  H73 UNL     1     -12.952   2.136  -0.937  1.00  0.00           H  
HETATM  124  H74 UNL     1     -13.292  -1.367  -0.299  1.00  0.00           H  
HETATM  125  H75 UNL     1      -9.779   3.460   1.486  1.00  0.00           H  
HETATM  126  H76 UNL     1      -9.160   3.961  -0.086  1.00  0.00           H  
HETATM  127  H77 UNL     1      -7.770   2.617   2.234  1.00  0.00           H  
HETATM  128  H78 UNL     1      -7.185   3.725   0.982  1.00  0.00           H  
HETATM  129  H79 UNL     1      -6.656   2.076  -0.440  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   21   22
CONECT   22   23   90
CONECT   23   24   29   91
CONECT   24   25   92   93
CONECT   25   26   94   95
CONECT   26   27   28   34
CONECT   27   96   97   98
CONECT   28   29   30   99
CONECT   29  100  101
CONECT   30   31  102  103
CONECT   31   32   33  104
CONECT   32  105
CONECT   33   34   50  106
CONECT   34   35  107
CONECT   35   36  108  109
CONECT   36   37   38  110
CONECT   37  111
CONECT   38   39   40   50
CONECT   39  112  113  114
CONECT   40   41   48  115
CONECT   41   42   43  116
CONECT   42  117  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46   46   47
CONECT   47  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50  129
END

HMDB0248560
     RDKit          3D
arachidyl amido cholanoic acid
129132  0  0  0  0  0  0  0  0999 V2000
   16.3831    1.4695    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7741    0.1208    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037    0.1533    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6226    1.1979   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.2658    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047    1.6143    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306    1.8539    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453    0.9175    2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708    0.4862    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -0.1810    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -0.6916   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.4086   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.0671   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.7012   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -2.0433   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -2.8395   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.2849   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.4039   -2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -1.4492   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.1026   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -3.2994   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.4203   -0.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -2.1100    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -2.6127   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -2.2516   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.7333   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.1253   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.2689    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3275    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    0.3748    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    1.4178    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.3922    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    0.6902    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785   -0.5941    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -1.0912   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4782   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9626   -0.9571    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777    0.9953   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3257    1.0642   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308    1.8263    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8880    1.4515    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6784    1.1039    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9087    0.5368    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5334    1.1401   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5198    0.1891   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1729    0.4739   -2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7390   -1.0367   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706    3.1196    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8108    2.8070    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.6240    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0144    2.1869   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0544    1.8781    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970    1.4401    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8416   -0.0690   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3336   -0.6712    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2537    0.3044    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778   -0.8470    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    0.9831   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996    2.2229    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    1.8144   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    0.1664    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5402    2.5569    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    0.7989    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.1829    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861    2.8708    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    1.2452    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -0.0531    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -0.1799    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    1.3865    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006   -1.0684    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374    0.5154   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -1.4919   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585   -1.0912   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    1.0221   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.1261   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.4873   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.0486   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.0801   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.8275   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -2.6378   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -1.9828    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -3.7942   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.3237    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -3.9074   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -4.1368   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -3.1511   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.9443   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.9174   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2486    0.9907   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200    2.0402   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1944    2.2093   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4746    2.4419    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030    1.7294    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    1.2193    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1304    0.0839    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7866    0.4373    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5040   -0.4263   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7126    1.2194   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9518    2.1360   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2915   -1.3671   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    3.4604    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1601    3.9609   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7695    2.6174    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1847    3.7246    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561    2.0764   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arachidyl amido cholanoate	Generator

Chemical Formula

C₄₄H₇₉NO₅

Average Molecular Weight

702.118

Monoisotopic Molecular Weight

701.595824648

IUPAC Name

4-{9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{9,16-dihydroxy-5-icosanamido-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(CC(O)C3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1

InChI Identifier

InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)

InChI Key

SHKXZIQNFMOPBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Steroidal alkaloid
Pregnane-type alkaloid
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Cyclic alcohol
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	8.31	ALOGPS
logP	10.45	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.088	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	204.73 m³·mol⁻¹	ChemAxon
Polarizability	90.57 Å³	ChemAxon
Number of Rings	4	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]-	300.685	30932474
DeepCCS	[M+Na]+	276.109	30932474
AllCCS	[M+H]+	269.3	32859911
AllCCS	[M+H-H2O]+	269.2	32859911
AllCCS	[M+NH4]+	269.3	32859911
AllCCS	[M+Na]+	269.3	32859911
AllCCS	[M-H]-	244.9	32859911
AllCCS	[M+Na-2H]-	251.0	32859911
AllCCS	[M+HCOO]-	257.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
arachidyl amido cholanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5718.7	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5246.8	Standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5907.2	Standard polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5648.1	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5367.8	Standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5999.9	Standard polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5695.3	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5245.7	Standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5878.5	Standard polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5748.8	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5307.0	Standard non polar	33892256
arachidyl amido cholanoic acid,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	6068.0	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5623.2	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5100.0	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5640.8	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5559.1	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5236.4	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5789.3	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O[Si](C)(C)C)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5702.7	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O[Si](C)(C)C)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5176.5	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O[Si](C)(C)C)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5863.2	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5572.4	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5242.3	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC12	5752.2	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC32)C1)[Si](C)(C)C	5629.2	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC32)C1)[Si](C)(C)C	5314.0	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C)CCC32)C1)[Si](C)(C)C	5972.1	Standard polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5689.0	Semi standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5186.4	Standard non polar	33892256
arachidyl amido cholanoic acid,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O[Si](C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C	5827.6	Standard polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C(C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5933.7	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C(C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5438.3	Standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O[Si](C)(C)C(C)(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12	5984.9	Standard polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	5875.5	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	5566.6	Standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)CCC12	6064.4	Standard polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5901.9	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5445.6	Standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(C1)CC(O)C1C2CC(O[Si](C)(C)C(C)(C)C)C2(C)C(C(C)CCC(=O)O)CCC12	5951.0	Standard polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C(C)(C)C	5901.4	Semi standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C(C)(C)C	5509.1	Standard non polar	33892256
arachidyl amido cholanoic acid,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCC(=O)N(C1CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1)[Si](C)(C)C(C)(C)C	6134.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 10V, Positive-QTOF	splash10-0uxr-4001009700-3fd498f1d1c7d9f61b93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 20V, Positive-QTOF	splash10-0pc3-9000024200-523d92f59016ce574ca3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-2ee11479587e3860bb6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 10V, Negative-QTOF	splash10-0udi-0000000900-ccc04e8f602199a61ceb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 20V, Negative-QTOF	splash10-0udi-0000004900-117a5887a5ff130efacc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - arachidyl amido cholanoic acid 40V, Negative-QTOF	splash10-0ue9-2010239200-724b6d9228dc9cd22891	2021-10-12	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

13251031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18504768

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 arachidyl amido cholanoic acid (HMDB0248560)

MOL for HMDB0248560 (arachidyl amido cholanoic acid)

3D MOL for HMDB0248560 (arachidyl amido cholanoic acid)

3D SDF for HMDB0248560 (arachidyl amido cholanoic acid)

3D-SDF for HMDB0248560 (arachidyl amido cholanoic acid)

PDB for HMDB0248560 (arachidyl amido cholanoic acid)

3D PDB for HMDB0248560 (arachidyl amido cholanoic acid)

SMILES for HMDB0248560 (arachidyl amido cholanoic acid)

INCHI for HMDB0248560 (arachidyl amido cholanoic acid)

Structure for HMDB0248560 (arachidyl amido cholanoic acid)

3D Structure for HMDB0248560 (arachidyl amido cholanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra