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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:04 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Correolide

Description

methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Correolide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Correolide 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


  Mrv1533004201502132D          

 56 61  0  0  0  0            999 V2000
   -1.4692   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -7.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -5.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -4.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -4.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -4.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -6.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -7.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -7.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -7.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -7.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -8.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -7.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -8.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -8.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -5.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -6.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -7.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -8.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -7.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -6.4096    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
  5 55  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0250455
     RDKit          3D
Correolide
108113  0  0  0  0  0  0  0  0999 V2000
    6.3029    1.6837    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.9224    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6138    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.5923    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.3208   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.0935   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    2.3190    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.6527    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.8688   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    2.4408   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.4259   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.5160   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.5672   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8944   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.8902   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -3.1464   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1624   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.8206   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.2073   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.2328   -4.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.6532   -4.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    1.2633   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.0225   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    2.6800   -3.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.0625   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    3.2474   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    4.3530   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    2.4837   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.5462   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.0115    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.8460    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3893    2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    2.2565    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    2.7600    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2007   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.0041   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.5378   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.1336    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.1460    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.5039    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -4.5210   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -3.9109    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.5749    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.5500    2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.3613    3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.4260    4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.2954    3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.1325    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.7315    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.1788    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -2.2960    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.3778    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.3327    4.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -3.4932    4.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.4236    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.5113    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    1.2831    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    2.7418    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    1.8212   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.5800    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    0.0573   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.4344   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.3449    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    3.2036   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.4791    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    3.7271   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.3221   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.8554   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    2.9416   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    0.3892    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.0554   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -4.8188   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -3.5523   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -4.1382   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.5046   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   -2.2188   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -2.0017   -5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.2385   -4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    1.4147   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.8414   -4.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    3.7284   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    2.2104   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    5.0906   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.9322    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    4.7955   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2387   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -0.2835   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.8846    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    3.8315    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    3.1596   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.3014   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.0179   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -1.5893   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.5889    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.4585    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -4.1715    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -4.6469   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.2558    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.4253    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.3351    5.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -3.4036    4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.7232    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2632    3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7867    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -4.2661    4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -3.2398    5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.9078    5.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.8608    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
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  8  9  1  0
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 17 18  1  0
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 36  6  1  0
 35  9  1  0
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  1 57  1  0
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 49102  1  0
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 49104  1  0
 54105  1  0
 54106  1  0
 54107  1  0
 56108  1  0
M  END


  Mrv1533004201502132D          

 56 61  0  0  0  0            999 V2000
   -1.4692   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -7.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -5.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3281   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3476   -7.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -7.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -7.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -8.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6604   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0516   -8.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -5.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0175   -6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -7.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8855   -7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3746   -6.4096    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
  5 55  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250455

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3

> <INCHI_KEY>
VKDXHXWBOARFPD-UHFFFAOYSA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.18721774417597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
1.309550762333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.528228623034725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874989422657382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2864760609343833

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999996

> <JCHEM_REFRACTIVITY>
187.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250455
     RDKit          3D
Correolide
108113  0  0  0  0  0  0  0  0999 V2000
    6.3029    1.6837    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.9224    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6138    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.5923    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.3208   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.0935   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    2.3190    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.6527    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.8688   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    2.4408   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.4259   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.5160   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.5672   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8944   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.8902   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -3.1464   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1624   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.8206   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.2073   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.2328   -4.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.6532   -4.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    1.2633   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.0225   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    2.6800   -3.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.0625   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    3.2474   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    4.3530   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    2.4837   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.5462   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.0115    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.8460    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3893    2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    2.2565    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    2.7600    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2007   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.0041   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.5378   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.1336    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.1460    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.5039    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -4.5210   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -3.9109    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.5749    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.5500    2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.3613    3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.4260    4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.2954    3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.1325    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.7315    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.1788    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -2.2960    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.3778    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.3327    4.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -3.4932    4.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.4236    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.5113    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    1.2831    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    2.7418    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    1.8212   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.5800    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    0.0573   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.4344   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.3449    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    3.2036   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.4791    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    3.7271   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.3221   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.8554   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    2.9416   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    0.3892    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.0554   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -4.8188   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -3.5523   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -4.1382   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.5046   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   -2.2188   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -2.0017   -5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.2385   -4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    1.4147   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.8414   -4.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    3.7284   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    2.2104   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    5.0906   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.9322    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    4.7955   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2387   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -0.2835   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.8846    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    3.8315    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    3.1596   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.3014   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.0179   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -1.5893   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.5889    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.4585    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -4.1715    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -4.6469   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.2558    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.4253    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.3351    5.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -3.4036    4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.7232    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2632    3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7867    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -4.2661    4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -3.2398    5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.9078    5.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.8608    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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 13 14  1  0
 14 15  1  0
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 12 17  1  0
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 56108  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.743 -11.852   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.486 -12.742   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.087 -12.099   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.407 -13.558   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.056 -10.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.478 -10.423   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.588  -9.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.302  -7.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.341  -6.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.836  -8.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.479  -9.451   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.369  -8.194   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.012  -9.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.902  -8.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.436  -8.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.079  -9.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.969  -8.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.613 -10.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.305  -8.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.813  -8.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.999  -9.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.399  -8.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.972 -10.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.751 -11.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.256 -11.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.793 -12.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.697 -14.400   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.312 -13.119   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.849 -14.562   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.367 -14.819   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.868 -15.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.366 -12.676   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.010 -14.075   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.762 -15.879   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.763 -16.731   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.039 -14.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.833 -12.534   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.943 -13.791   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.586 -15.190   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.120 -15.332   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.696 -16.447   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.189 -11.135   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.656 -10.992   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.299 -12.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.766 -12.249   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.409 -13.648   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.162 -15.452   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.163 -16.304   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.439 -14.406   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.233 -12.107   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.343 -13.364   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.986 -14.763   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.520 -14.905   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.096 -16.020   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.589 -10.708   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.699 -11.965   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   55                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   55                                             
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   42                                             
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26   32                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   16   43                                                  
CONECT   43   42   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50    5   11   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0250455
HETATM    1  C1  UNL     1       6.303   1.684   2.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.329   0.922   1.589  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.265   1.614   0.771  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.224   0.592   0.535  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.805  -0.321  -0.362  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.010   1.094  -0.242  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.470   2.319   0.346  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.067   2.653   0.118  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.595   1.869  -1.034  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.035   2.441  -2.262  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.386   0.426  -0.737  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.290  -0.516  -1.429  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.651  -1.567  -2.030  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.859  -2.894  -1.899  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.073  -3.890  -2.638  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.784  -3.146  -1.091  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.312   0.162  -2.337  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.280  -0.821  -2.660  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.599  -1.207  -3.949  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.608  -2.233  -4.283  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.996  -0.653  -4.897  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.025   1.263  -1.525  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.967   2.023  -2.484  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.301   2.680  -3.629  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.530   3.063  -1.702  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.878   3.247  -1.543  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.380   4.353  -0.707  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.686   2.484  -2.103  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.049   0.546  -0.691  1.00  0.00           C  
HETATM   30  O8  UNL     1      -3.609   0.011   0.539  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.327   0.846   1.632  1.00  0.00           C  
HETATM   32  O9  UNL     1      -3.437   0.389   2.798  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.898   2.256   1.557  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.382   2.760   0.439  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.094   2.201  -0.905  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.068   0.004  -0.651  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.598  -0.538  -1.981  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.137  -1.134   0.360  1.00  0.00           C  
HETATM   39  O10 UNL     1       2.036  -2.146   0.055  1.00  0.00           O  
HETATM   40  C30 UNL     1       1.813  -3.504   0.176  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.829  -4.521  -0.189  1.00  0.00           C  
HETATM   42  O11 UNL     1       0.701  -3.911   0.613  1.00  0.00           O  
HETATM   43  C32 UNL     1       1.527  -0.575   1.738  1.00  0.00           C  
HETATM   44  O12 UNL     1       1.201  -1.550   2.682  1.00  0.00           O  
HETATM   45  C33 UNL     1       0.129  -1.361   3.573  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.173  -2.426   4.540  1.00  0.00           C  
HETATM   47  O13 UNL     1      -0.525  -0.295   3.507  1.00  0.00           O  
HETATM   48  C35 UNL     1       2.924  -0.132   1.814  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.050   0.731   3.068  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.996  -1.179   1.967  1.00  0.00           C  
HETATM   51  C38 UNL     1       3.887  -2.296   2.921  1.00  0.00           C  
HETATM   52  O14 UNL     1       4.528  -3.378   2.638  1.00  0.00           O  
HETATM   53  O15 UNL     1       3.184  -2.333   4.095  1.00  0.00           O  
HETATM   54  C39 UNL     1       3.181  -3.493   4.935  1.00  0.00           C  
HETATM   55  O16 UNL     1       4.887  -1.424   0.937  1.00  0.00           O  
HETATM   56  C40 UNL     1       5.308  -0.511   1.867  1.00  0.00           C  
HETATM   57  H1  UNL     1       7.116   1.283   2.653  1.00  0.00           H  
HETATM   58  H2  UNL     1       6.318   2.742   1.851  1.00  0.00           H  
HETATM   59  H3  UNL     1       4.775   1.821  -0.218  1.00  0.00           H  
HETATM   60  H4  UNL     1       3.970   2.580   1.154  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.573   0.057  -0.856  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.542   1.434  -1.203  1.00  0.00           H  
HETATM   63  H7  UNL     1       1.724   2.345   1.435  1.00  0.00           H  
HETATM   64  H8  UNL     1       2.083   3.204  -0.038  1.00  0.00           H  
HETATM   65  H9  UNL     1      -0.494   2.479   1.083  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.106   3.727  -0.100  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.705   3.322  -2.534  1.00  0.00           H  
HETATM   68  H12 UNL     1       0.019   1.855  -3.166  1.00  0.00           H  
HETATM   69  H13 UNL     1       0.956   2.942  -2.159  1.00  0.00           H  
HETATM   70  H14 UNL     1      -0.696   0.389   0.369  1.00  0.00           H  
HETATM   71  H15 UNL     1      -1.992  -1.055  -0.711  1.00  0.00           H  
HETATM   72  H16 UNL     1      -0.022  -4.819  -2.012  1.00  0.00           H  
HETATM   73  H17 UNL     1       0.975  -3.552  -2.723  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.516  -4.138  -3.629  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.917   0.505  -3.276  1.00  0.00           H  
HETATM   76  H20 UNL     1      -5.400  -2.219  -3.505  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.130  -2.002  -5.249  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.154  -3.238  -4.403  1.00  0.00           H  
HETATM   79  H23 UNL     1      -4.793   1.415  -2.854  1.00  0.00           H  
HETATM   80  H24 UNL     1      -4.088   2.841  -4.421  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.976   3.728  -3.356  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.472   2.210  -4.117  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.580   5.091  -0.588  1.00  0.00           H  
HETATM   84  H28 UNL     1      -6.616   3.932   0.304  1.00  0.00           H  
HETATM   85  H29 UNL     1      -7.288   4.795  -1.171  1.00  0.00           H  
HETATM   86  H30 UNL     1      -4.901   1.239  -0.517  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.480  -0.284  -1.285  1.00  0.00           H  
HETATM   88  H32 UNL     1      -3.001   2.885   2.437  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.131   3.831   0.614  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.139   3.160  -1.548  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.982  -0.301  -2.845  1.00  0.00           H  
HETATM   92  H36 UNL     1       2.578  -0.018  -2.256  1.00  0.00           H  
HETATM   93  H37 UNL     1       1.925  -1.589  -1.880  1.00  0.00           H  
HETATM   94  H38 UNL     1       0.158  -1.589   0.602  1.00  0.00           H  
HETATM   95  H39 UNL     1       2.589  -5.458   0.328  1.00  0.00           H  
HETATM   96  H40 UNL     1       3.836  -4.171   0.102  1.00  0.00           H  
HETATM   97  H41 UNL     1       2.761  -4.647  -1.308  1.00  0.00           H  
HETATM   98  H42 UNL     1       0.785   0.256   1.895  1.00  0.00           H  
HETATM   99  H43 UNL     1      -1.266  -2.425   4.746  1.00  0.00           H  
HETATM  100  H44 UNL     1       0.418  -2.335   5.477  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.072  -3.404   4.078  1.00  0.00           H  
HETATM  102  H46 UNL     1       3.451   1.723   2.907  1.00  0.00           H  
HETATM  103  H47 UNL     1       3.738   0.263   3.835  1.00  0.00           H  
HETATM  104  H48 UNL     1       2.070   0.787   3.632  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.792  -4.266   4.411  1.00  0.00           H  
HETATM  106  H50 UNL     1       3.673  -3.240   5.920  1.00  0.00           H  
HETATM  107  H51 UNL     1       2.178  -3.908   5.108  1.00  0.00           H  
HETATM  108  H52 UNL     1       6.080  -0.861   2.585  1.00  0.00           H  
CONECT    1    2    2   57   58
CONECT    2    3   56
CONECT    3    4   59   60
CONECT    4    5    6   48
CONECT    5   61
CONECT    6    7   36   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   11   35
CONECT   10   67   68   69
CONECT   11   12   36   70
CONECT   12   13   17   71
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   72   73   74
CONECT   17   18   22   75
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   76   77   78
CONECT   22   23   29   35
CONECT   23   24   25   79
CONECT   24   80   81   82
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   83   84   85
CONECT   29   30   86   87
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   34   88
CONECT   34   35   89
CONECT   35   90
CONECT   36   37   38
CONECT   37   91   92   93
CONECT   38   39   43   94
CONECT   39   40
CONECT   40   41   42   42
CONECT   41   95   96   97
CONECT   43   44   48   98
CONECT   44   45
CONECT   45   46   47   47
CONECT   46   99  100  101
CONECT   48   49   50
CONECT   49  102  103  104
CONECT   50   51   55   56
CONECT   51   52   52   53
CONECT   53   54
CONECT   54  105  106  107
CONECT   55   56
CONECT   56  108
END

HMDB0250455
     RDKit          3D
Correolide
108113  0  0  0  0  0  0  0  0999 V2000
    6.3029    1.6837    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.9224    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6138    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.5923    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.3208   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.0935   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    2.3190    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.6527    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.8688   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    2.4408   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.4259   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.5160   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.5672   -2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8944   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.8902   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -3.1464   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1624   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.8206   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -1.2073   -3.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078   -2.2328   -4.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.6532   -4.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    1.2633   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    2.0225   -2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    2.6800   -3.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.0625   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    3.2474   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    4.3530   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    2.4837   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.5462   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    0.0115    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.8460    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.3893    2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    2.2565    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    2.7600    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    2.2007   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.0041   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.5378   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.1336    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.1460    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.5039    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -4.5210   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -3.9109    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.5749    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.5500    2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -1.3613    3.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.4260    4.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -0.2954    3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237   -0.1325    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.7315    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.1788    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -2.2960    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.3778    2.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.3327    4.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -3.4932    4.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.4236    0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.5113    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    1.2831    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    2.7418    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    1.8212   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    2.5800    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    0.0573   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.4344   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.3449    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    3.2036   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.4791    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    3.7271   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    3.3221   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.8554   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    2.9416   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    0.3892    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.0554   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -4.8188   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -3.5523   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -4.1382   -3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.5046   -3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   -2.2188   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -2.0017   -5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -3.2385   -4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    1.4147   -2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.8414   -4.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    3.7284   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    2.2104   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    5.0906   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.9322    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    4.7955   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.2387   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796   -0.2835   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.8846    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    3.8315    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    3.1596   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.3014   -2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.0179   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -1.5893   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -1.5889    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.4585    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -4.1715    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -4.6469   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.2558    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.4253    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.3351    5.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719   -3.4036    4.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.7232    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2632    3.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    0.7867    3.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -4.2661    4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -3.2398    5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.9078    5.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.8608    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0,.0,.0,.0,]tetracos-17-ene-6-carboxylic acid	Generator
Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₆

Average Molecular Weight

788.84

Monoisotopic Molecular Weight

788.325535594

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C

InChI Identifier

InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3

InChI Key

VKDXHXWBOARFPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

10-hydroxysteroid
Hydroxysteroid
Oxepane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	2.84	ALOGPS
logP	1.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	216.86 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	187.7 m³·mol⁻¹	ChemAxon
Polarizability	79.19 Å³	ChemAxon
Number of Rings	6	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]-	294.373	30932474
DeepCCS	[M+Na]+	268.384	30932474
AllCCS	[M+H]+	259.8	32859911
AllCCS	[M+H-H2O]+	259.5	32859911
AllCCS	[M+NH4]+	260.0	32859911
AllCCS	[M+Na]+	260.0	32859911
AllCCS	[M-H]-	256.2	32859911
AllCCS	[M+Na-2H]-	261.0	32859911
AllCCS	[M+HCOO]-	266.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Correolide	COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C	6177.9	Standard polar	33892256
Correolide	COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C	3971.1	Standard non polar	33892256
Correolide	COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C	4604.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Correolide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 10V, Positive-QTOF	splash10-000i-0000003900-55f97a76481ea49bbbe4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 20V, Positive-QTOF	splash10-000i-1000103900-243dc2033f832f62d930	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 40V, Positive-QTOF	splash10-0006-1100119300-7301a45d6f5a4876cb79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 10V, Negative-QTOF	splash10-0a4r-9000003800-ab589bbc9c980214b498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 20V, Negative-QTOF	splash10-0a4l-6000009100-b17b72804bd72dde7999	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Correolide 40V, Negative-QTOF	splash10-052f-9000002000-13a50e6de3584467370a	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Correolide (HMDB0250455)

MOL for HMDB0250455 (Correolide)

3D MOL for HMDB0250455 (Correolide)

3D SDF for HMDB0250455 (Correolide)

3D-SDF for HMDB0250455 (Correolide)

PDB for HMDB0250455 (Correolide)

3D PDB for HMDB0250455 (Correolide)

SMILES for HMDB0250455 (Correolide)

INCHI for HMDB0250455 (Correolide)

Structure for HMDB0250455 (Correolide)

3D Structure for HMDB0250455 (Correolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra