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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-16 02:13:27 UTC

Update Date

2022-11-30 20:07:04 UTC

HMDB ID

HMDB0290220

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CE(TXB2)

Description

CE(TXB2) belongs to the family of cholesteryl esters, whose structure is characetized by a cholesterol esterified at the 3-position with a fatty acid. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). CE(TXB2) may also accumulate in hereditary hypercholesterolemia, an inborn error of metabolism.

Structure

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


  Mrv1652309162104132D          

 57 61  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    3.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9473    3.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7595    3.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    4.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    2.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5746    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
  2 50  1  1  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0290220
     RDKit          3D
CE(TXB2)
131135  0  0  0  0  0  0  0  0999 V2000
   13.0638    4.1430    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    2.6623    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522    1.8917   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.4079   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581   -0.4183   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   -0.3165   -2.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9660    0.9832   -3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427   -0.8937   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -0.2766   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -0.8072   -0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5883   -2.1498   -1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -2.9722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.2649   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133   -2.6061    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -1.1066    1.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4334   -0.7601    2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -0.3545    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0651   -0.5546    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.1588    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.7795    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.5762    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.3338    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1343    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.3498    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.6012    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.2976    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.5214    1.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4083    0.6705    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    0.6071   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.5791   -0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2601   -1.0574   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -1.5965    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -2.2980    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -2.2075    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -1.5036    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2178    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2923    0.7650   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    0.3329   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3781   -0.6882   -0.6729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6356   -1.9324   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -1.0167    0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6973   -1.9561    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0165   -1.2866    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7202   -0.2392   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8040   -0.1542   -1.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5613    0.8097   -2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1700    0.2124   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1172    1.5284    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3526    2.0141    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5623    2.2339   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1088    1.0253   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6529    2.7573    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.7654    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4092    4.3348   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088    4.7247    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0678    4.5461   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0647    2.4977    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892    2.3639    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2317    2.2065   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0285    2.2391   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258    0.2535   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.0755    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2641   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143   -1.5006   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550   -0.8992   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    1.1013   -3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006   -1.8719   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3745    0.6852   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   -0.3369   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967   -3.1059   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415   -4.7712    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213   -3.0059    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -3.0784    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037   -0.8476    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    0.1548    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    0.7305    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339   -1.6497    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.0164    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -0.6589    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    0.9792    3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.4404    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    2.6626    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.5882    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    1.9636    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.7117    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -0.4612    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -0.7410    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.8960    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.5755    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.5665   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.5731   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -1.2738   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -2.0267   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.3495   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -3.0204    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -3.2058    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -1.7091    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -2.1106   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    0.2079    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    1.7204   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.1089   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -0.0515   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620    1.2447   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53131  1  0
M  END


  Mrv1652309162104132D          

 57 61  0  0  1  0            999 V2000
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    8.2625    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    3.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7595    3.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5746    2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6701    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 13 24  1  1  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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  2 50  1  1  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0290220

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O6/c1-7-8-11-17-35(48)21-25-43-38(42(49)31-45(51)53-43)18-12-9-10-13-19-44(50)52-36-26-28-46(5)34(30-36)20-22-37-40-24-23-39(33(4)16-14-15-32(2)3)47(40,6)29-27-41(37)46/h9,12,20-21,25,32-33,35-43,45,48-49,51H,7-8,10-11,13-19,22-24,26-31H2,1-6H3/b12-9-,25-21+/t33-,35+,36+,37+,38+,39-,40+,41+,42+,43-,45?,46+,47-/m1/s1

> <INCHI_KEY>
SMVLEAIJHXACFI-AHTZFHQMSA-N

> <FORMULA>
C47H78O6

> <MOLECULAR_WEIGHT>
739.135

> <EXACT_MASS>
738.579840232

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.9941009942437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
10.700344897000004

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.539564002633291

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.371416092577896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
218.3087000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0290220
     RDKit          3D
CE(TXB2)
131135  0  0  0  0  0  0  0  0999 V2000
   13.0638    4.1430    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    2.6623    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522    1.8917   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.4079   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581   -0.4183   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   -0.3165   -2.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9660    0.9832   -3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427   -0.8937   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -0.2766   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -0.8072   -0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5883   -2.1498   -1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -2.9722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.2649   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133   -2.6061    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -1.1066    1.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4334   -0.7601    2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -0.3545    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0651   -0.5546    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.1588    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.7795    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.5762    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.3338    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1343    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.3498    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.6012    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7088    4.7247    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0678    4.5461   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0647    2.4977    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892    2.3639    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2317    2.2065   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0285    2.2391   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258    0.2535   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.0755    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2501   -0.2641   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5037   -0.8476    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5274    0.5665   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.5731   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -1.2738   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -2.0267   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8990   -1.7091    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8501   -2.6798   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5807   -1.9755    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3898   -0.7230    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6998   -2.0584    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5695    0.7634    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0141   -1.1374   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947    0.9094   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7996    0.4587   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3931    1.8620   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8220    0.3096   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5638   -0.6067    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.402  -1.351   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.893  -0.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.423   2.181   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.947   3.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.954   4.806   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.438   4.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.445   5.713   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.968   7.161   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.484   7.432   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.976   8.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.460   8.067   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.467   9.245   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.936   6.619   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.929   5.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.406   3.993   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.399   2.816   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.875   1.368   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.367   2.274   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.851   2.003   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.858   3.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.342   2.909   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   50                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   22                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2    5   23                                             
CONECT   23   22                                                            
CONECT   24   13   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    2   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0290220
HETATM    1  C1  UNL     1      13.064   4.143   0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.133   2.662   0.551  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.152   1.892  -0.762  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.218   0.408  -0.517  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.258  -0.418  -1.743  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.129  -0.316  -2.697  1.00  0.00           C  
HETATM    7  O1  UNL     1      11.966   0.983  -3.192  1.00  0.00           O  
HETATM    8  C7  UNL     1      10.843  -0.894  -2.264  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.065  -0.277  -1.419  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.755  -0.807  -0.949  1.00  0.00           C  
HETATM   11  O2  UNL     1       8.588  -2.150  -1.053  1.00  0.00           O  
HETATM   12  C10 UNL     1       9.344  -2.972  -0.280  1.00  0.00           C  
HETATM   13  O3  UNL     1       8.773  -4.265  -0.349  1.00  0.00           O  
HETATM   14  C11 UNL     1       9.313  -2.606   1.193  1.00  0.00           C  
HETATM   15  C12 UNL     1       9.469  -1.107   1.365  1.00  0.00           C  
HETATM   16  O4  UNL     1       9.433  -0.760   2.688  1.00  0.00           O  
HETATM   17  C13 UNL     1       8.531  -0.354   0.468  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.065  -0.555   0.812  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.692  -0.159   2.161  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.800   0.780   2.428  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.041   1.576   1.463  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.559   1.334   1.678  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.255  -0.134   1.463  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.808  -0.350   1.692  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.438  -0.601   2.887  1.00  0.00           O  
HETATM   26  O6  UNL     1       0.831  -0.298   0.708  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.516  -0.521   1.059  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.408   0.670   0.844  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.254   0.607  -0.396  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.186  -0.579  -0.439  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.260  -1.057  -1.861  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.559  -1.597   0.468  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.259  -2.298   1.328  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.720  -2.208   1.542  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.349  -1.504   0.395  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.553  -0.218   0.125  1.00  0.00           C  
HETATM   37  C31 UNL     1      -5.292   0.765  -0.690  1.00  0.00           C  
HETATM   38  C32 UNL     1      -6.549   0.333  -1.353  1.00  0.00           C  
HETATM   39  C33 UNL     1      -7.378  -0.688  -0.673  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.636  -1.932  -1.498  1.00  0.00           C  
HETATM   41  C35 UNL     1      -6.728  -1.017   0.656  1.00  0.00           C  
HETATM   42  C36 UNL     1      -7.697  -1.956   1.239  1.00  0.00           C  
HETATM   43  C37 UNL     1      -9.016  -1.287   0.906  1.00  0.00           C  
HETATM   44  C38 UNL     1      -8.720  -0.239  -0.174  1.00  0.00           C  
HETATM   45  C39 UNL     1      -9.804  -0.154  -1.175  1.00  0.00           C  
HETATM   46  C40 UNL     1      -9.561   0.810  -2.304  1.00  0.00           C  
HETATM   47  C41 UNL     1     -11.170   0.212  -0.562  1.00  0.00           C  
HETATM   48  C42 UNL     1     -11.117   1.528   0.115  1.00  0.00           C  
HETATM   49  C43 UNL     1     -12.353   2.014   0.782  1.00  0.00           C  
HETATM   50  C44 UNL     1     -13.562   2.234  -0.035  1.00  0.00           C  
HETATM   51  C45 UNL     1     -14.109   1.025  -0.724  1.00  0.00           C  
HETATM   52  C46 UNL     1     -14.653   2.757   0.912  1.00  0.00           C  
HETATM   53  C47 UNL     1      -1.102  -1.765   0.381  1.00  0.00           C  
HETATM   54  H1  UNL     1      12.409   4.335  -0.633  1.00  0.00           H  
HETATM   55  H2  UNL     1      12.709   4.725   1.127  1.00  0.00           H  
HETATM   56  H3  UNL     1      14.068   4.546  -0.013  1.00  0.00           H  
HETATM   57  H4  UNL     1      14.065   2.498   1.141  1.00  0.00           H  
HETATM   58  H5  UNL     1      12.289   2.364   1.199  1.00  0.00           H  
HETATM   59  H6  UNL     1      12.232   2.207  -1.306  1.00  0.00           H  
HETATM   60  H7  UNL     1      14.028   2.239  -1.332  1.00  0.00           H  
HETATM   61  H8  UNL     1      14.226   0.253  -0.004  1.00  0.00           H  
HETATM   62  H9  UNL     1      12.497   0.076   0.244  1.00  0.00           H  
HETATM   63  H10 UNL     1      14.250  -0.264  -2.237  1.00  0.00           H  
HETATM   64  H11 UNL     1      13.314  -1.501  -1.405  1.00  0.00           H  
HETATM   65  H12 UNL     1      12.455  -0.899  -3.633  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.130   1.101  -3.673  1.00  0.00           H  
HETATM   67  H14 UNL     1      10.501  -1.872  -2.646  1.00  0.00           H  
HETATM   68  H15 UNL     1      10.375   0.685  -1.022  1.00  0.00           H  
HETATM   69  H16 UNL     1       7.928  -0.337  -1.568  1.00  0.00           H  
HETATM   70  H17 UNL     1      10.397  -3.106  -0.596  1.00  0.00           H  
HETATM   71  H18 UNL     1       9.042  -4.771   0.462  1.00  0.00           H  
HETATM   72  H19 UNL     1       8.421  -3.006   1.712  1.00  0.00           H  
HETATM   73  H20 UNL     1      10.201  -3.078   1.661  1.00  0.00           H  
HETATM   74  H21 UNL     1      10.504  -0.848   1.001  1.00  0.00           H  
HETATM   75  H22 UNL     1       9.792   0.155   2.811  1.00  0.00           H  
HETATM   76  H23 UNL     1       8.792   0.731   0.531  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.834  -1.650   0.606  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.490  -0.016   0.044  1.00  0.00           H  
HETATM   79  H26 UNL     1       7.162  -0.659   3.001  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.613   0.979   3.503  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.262   1.440   0.418  1.00  0.00           H  
HETATM   82  H29 UNL     1       5.258   2.663   1.692  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.300   1.588   2.711  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.933   1.964   1.004  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.824  -0.712   2.200  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.477  -0.461   0.427  1.00  0.00           H  
HETATM   87  H34 UNL     1      -0.590  -0.741   2.169  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.059   0.896   1.742  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.771   1.575   0.742  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.527   0.566  -1.261  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.807   1.573  -0.447  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.294  -1.274  -2.192  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.701  -2.027  -1.986  1.00  0.00           H  
HETATM   94  H41 UNL     1      -2.764  -0.350  -2.557  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.716  -3.020   1.948  1.00  0.00           H  
HETATM   96  H43 UNL     1      -5.201  -3.206   1.626  1.00  0.00           H  
HETATM   97  H44 UNL     1      -4.899  -1.709   2.522  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.197  -2.111  -0.502  1.00  0.00           H  
HETATM   99  H46 UNL     1      -4.360   0.208   1.132  1.00  0.00           H  
HETATM  100  H47 UNL     1      -5.489   1.720  -0.117  1.00  0.00           H  
HETATM  101  H48 UNL     1      -4.594   1.109  -1.512  1.00  0.00           H  
HETATM  102  H49 UNL     1      -6.349  -0.052  -2.398  1.00  0.00           H  
HETATM  103  H50 UNL     1      -7.162   1.245  -1.512  1.00  0.00           H  
HETATM  104  H51 UNL     1      -6.850  -2.680  -1.475  1.00  0.00           H  
HETATM  105  H52 UNL     1      -8.567  -2.462  -1.137  1.00  0.00           H  
HETATM  106  H53 UNL     1      -7.833  -1.662  -2.539  1.00  0.00           H  
HETATM  107  H54 UNL     1      -6.695  -0.099   1.265  1.00  0.00           H  
HETATM  108  H55 UNL     1      -7.644  -2.989   0.839  1.00  0.00           H  
HETATM  109  H56 UNL     1      -7.581  -1.976   2.348  1.00  0.00           H  
HETATM  110  H57 UNL     1      -9.390  -0.723   1.790  1.00  0.00           H  
HETATM  111  H58 UNL     1      -9.700  -2.058   0.559  1.00  0.00           H  
HETATM  112  H59 UNL     1      -8.570   0.763   0.283  1.00  0.00           H  
HETATM  113  H60 UNL     1     -10.014  -1.137  -1.681  1.00  0.00           H  
HETATM  114  H61 UNL     1     -10.495   0.909  -2.946  1.00  0.00           H  
HETATM  115  H62 UNL     1      -8.800   0.459  -3.036  1.00  0.00           H  
HETATM  116  H63 UNL     1      -9.393   1.862  -1.965  1.00  0.00           H  
HETATM  117  H64 UNL     1     -11.822   0.310  -1.473  1.00  0.00           H  
HETATM  118  H65 UNL     1     -11.564  -0.607   0.034  1.00  0.00           H  
HETATM  119  H66 UNL     1     -10.290   1.591   0.880  1.00  0.00           H  
HETATM  120  H67 UNL     1     -10.822   2.352  -0.615  1.00  0.00           H  
HETATM  121  H68 UNL     1     -12.612   1.338   1.656  1.00  0.00           H  
HETATM  122  H69 UNL     1     -12.057   2.974   1.319  1.00  0.00           H  
HETATM  123  H70 UNL     1     -13.425   3.052  -0.791  1.00  0.00           H  
HETATM  124  H71 UNL     1     -13.989   1.034  -1.835  1.00  0.00           H  
HETATM  125  H72 UNL     1     -13.805   0.088  -0.235  1.00  0.00           H  
HETATM  126  H73 UNL     1     -15.251   1.031  -0.618  1.00  0.00           H  
HETATM  127  H74 UNL     1     -15.498   3.175   0.359  1.00  0.00           H  
HETATM  128  H75 UNL     1     -15.012   1.945   1.573  1.00  0.00           H  
HETATM  129  H76 UNL     1     -14.183   3.513   1.602  1.00  0.00           H  
HETATM  130  H77 UNL     1      -0.703  -1.779  -0.646  1.00  0.00           H  
HETATM  131  H78 UNL     1      -0.742  -2.687   0.878  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    8   65
CONECT    7   66
CONECT    8    9    9   67
CONECT    9   10   68
CONECT   10   11   17   69
CONECT   11   12
CONECT   12   13   14   70
CONECT   13   71
CONECT   14   15   72   73
CONECT   15   16   17   74
CONECT   16   75
CONECT   17   18   76
CONECT   18   19   77   78
CONECT   19   20   20   79
CONECT   20   21   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   53   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   32   36
CONECT   31   92   93   94
CONECT   32   33   33   53
CONECT   33   34   95
CONECT   34   35   96   97
CONECT   35   36   41   98
CONECT   36   37   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40   41   44
CONECT   40  104  105  106
CONECT   41   42  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112
CONECT   45   46   47  113
CONECT   46  114  115  116
CONECT   47   48  117  118
CONECT   48   49  119  120
CONECT   49   50  121  122
CONECT   50   51   52  123
CONECT   51  124  125  126
CONECT   52  127  128  129
CONECT   53  130  131
END

HMDB0290220
     RDKit          3D
CE(TXB2)
131135  0  0  0  0  0  0  0  0999 V2000
   13.0638    4.1430    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    2.6623    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522    1.8917   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.4079   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2581   -0.4183   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   -0.3165   -2.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9660    0.9832   -3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427   -0.8937   -2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652   -0.2766   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -0.8072   -0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5883   -2.1498   -1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443   -2.9722   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.2649   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133   -2.6061    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -1.1066    1.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4334   -0.7601    2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -0.3545    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0651   -0.5546    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.1588    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    0.7795    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    1.5762    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.3338    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1343    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.3498    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.6012    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.2976    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.5214    1.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4083    0.6705    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    0.6071   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.5791   -0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2601   -1.0574   -1.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -1.5965    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -2.2980    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -2.2075    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -1.5036    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5531   -0.2178    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2R,5S,10S,11S,14R,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid	Generator

Chemical Formula

C₄₇H₇₈O₆

Average Molecular Weight

739.135

Monoisotopic Molecular Weight

738.579840232

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C47H78O6/c1-7-8-11-17-35(48)21-25-43-38(42(49)31-45(51)53-43)18-12-9-10-13-19-44(50)52-36-26-28-46(5)34(30-36)20-22-37-40-24-23-39(33(4)16-14-15-32(2)3)47(40,6)29-27-41(37)46/h9,12,20-21,25,32-33,35-43,45,48-49,51H,7-8,10-11,13-19,22-24,26-31H2,1-6H3/b12-9-,25-21+/t33-,35+,36+,37+,38+,39-,40+,41+,42+,43-,45?,46+,47-/m1/s1

InChI Key

SMVLEAIJHXACFI-AHTZFHQMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Cancer

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0290220)

Atherosclerosis (HMDB: HMDB0290220)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 5318997)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

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	8.29	ALOGPS
logP	10.7	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	218.31 m³·mol⁻¹	ChemAxon
Polarizability	91.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	274.386	32859911
AllCCS	[M+H-H2O]+	274.249	32859911
AllCCS	[M+Na]+	274.504	32859911
AllCCS	[M+NH4]+	274.482	32859911
AllCCS	[M-H]-	223.754	32859911
AllCCS	[M+Na-2H]-	230.326	32859911
AllCCS	[M+HCOO]-	237.585	32859911
DeepCCS	[M-2H]-	305.478	30932474
DeepCCS	[M+Na]+	279.496	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 10V, Positive-QTOF	splash10-0gi9-1129003800-9b4efd89a92b25381250	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 20V, Positive-QTOF	splash10-0pi0-9202003300-32641169fe26a498218e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 40V, Positive-QTOF	splash10-0ab9-9601201000-3bbc3baadd8001b5942f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 10V, Negative-QTOF	splash10-000i-0000000900-6f503cc646f1728ee61c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 20V, Negative-QTOF	splash10-000i-0015001900-9697b7c0e5aae42fc4ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CE(TXB2) 40V, Negative-QTOF	splash10-0f76-4297011400-396f436545247b3df457	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

Showing metabocard for CE(TXB2) (HMDB0290220)

MOL for HMDB0290220 (CE(TXB2))

3D MOL for HMDB0290220 (CE(TXB2))

3D SDF for HMDB0290220 (CE(TXB2))

3D-SDF for HMDB0290220 (CE(TXB2))

PDB for HMDB0290220 (CE(TXB2))

3D PDB for HMDB0290220 (CE(TXB2))

SMILES for HMDB0290220 (CE(TXB2))

INCHI for HMDB0290220 (CE(TXB2))

Structure for HMDB0290220 (CE(TXB2))

3D Structure for HMDB0290220 (CE(TXB2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra