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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:50 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029964

Secondary Accession Numbers

HMDB29964

Metabolite Identification

Common Name

Muricatin A

Description

Muricatin A belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Muricatin A.

Structure

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


  Mrv0541 02241219572D          

 43 44  0  0  0  0            999 V2000
   -5.3381   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -0.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -2.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 30  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0029964
     RDKit          3D
Muricatin A
107108  0  0  0  0  0  0  0  0999 V2000
   13.3723    1.6871   -2.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.2391   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2222    0.0594   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430    0.6858   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    0.3173    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.7129   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.2372    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    0.6299   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.2378    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.2130    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -1.9333   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -1.7425    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -1.4395    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0385    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.1960    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.1529   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.4576   -0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.1374   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    1.4204    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.9305    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.9756    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.1769    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.3394    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.0051    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -1.1931    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -2.0286    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.8831    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -1.3636   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -2.3302   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1522   -1.9348    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9825   -0.7847   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -0.5692    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0363    0.5417    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4139    1.7674    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8047    0.2251   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7494    1.3117   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9613    2.4383   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9912    3.1869   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2129    3.2646   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3280    2.4133   -2.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5970    1.2514   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6209    0.2885   -3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.1285    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4930    1.7966   -4.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1875    2.2874   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791    2.1084   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -0.3554   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066   -0.1608   -3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543   -1.0716   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193    0.3775   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4824    0.4793    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    1.8275   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   -0.8229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    0.6694    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    0.3685   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1863    1.8247   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9632    0.6682    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882   -0.8638    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.7572   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.2397   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    0.8017    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.5759   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.5485    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -1.3212   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -1.5123    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -2.8932    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -1.8576   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -2.1273    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.6919    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.2368    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.1830    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.3284    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.5136   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.5563   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.1474   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    1.5623    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.9406   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.9503    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.2000   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.9211    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.3555    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.9430    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.9630    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.9347    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.7014    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -2.5489    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.6388    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.3097    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065   -0.5345   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -1.9070   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511   -3.2834   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -2.6199   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375   -2.8003    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.6941    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4754   -1.0115   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.1553   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7003   -0.4642    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6898   -1.5255    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7764    0.6380    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    2.0749    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3756   -0.7327   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0801    0.1239   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5016    2.7902    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6415    4.1968   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1219    3.3320   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1124    4.1463    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2384    2.3502    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 27 43  1  0
 43 24  1  0
 41 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
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 31 95  1  0
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 34100  1  0
 35101  1  0
 35102  1  0
 37103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
M  END


  Mrv0541 02241219572D          

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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 26 35  1  0  0  0  0
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 29 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029964

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-10-15-28(36)16-13-14-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-12-9-11-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3

> <INCHI_KEY>
PUEQYPBAQMXBCO-UHFFFAOYSA-N

> <FORMULA>
C35H64O8

> <MOLECULAR_WEIGHT>
612.8779

> <EXACT_MASS>
612.460119024

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
74.70399115813079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
6.3195361110000015

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.257321059945497

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694421793950667

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2742873247967808

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
171.01270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029964
     RDKit          3D
Muricatin A
107108  0  0  0  0  0  0  0  0999 V2000
   13.3723    1.6871   -2.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.2391   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2222    0.0594   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430    0.6858   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    0.3173    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.7129   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.2372    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    0.6299   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.2378    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.2130    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -1.9333   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8503   -1.4395    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6415    4.1968   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1219    3.3320   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1124    4.1463    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2384    2.3502    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 27 43  1  0
 43 24  1  0
 41 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
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 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 37103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.964  -0.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.964  -1.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.499  -2.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.597  -1.017   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.499   0.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.499   1.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.499  -3.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.164   2.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.828   1.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.493   2.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.157   1.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.821   2.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.486   1.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.850   2.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.164  -4.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.828  -3.812   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.493  -4.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.157  -3.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.821  -4.579   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.486  -3.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.850  -4.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.185  -3.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.521  -4.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.857  -3.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.192  -4.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.528  -3.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.340   2.136   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.175   3.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.198   4.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.850   4.060   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.835  -4.585   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.493  -6.125   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.157  -2.266   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.521  -6.125   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.870  -4.579   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.964  -3.484   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.191  -2.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.958  -0.807   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.191   0.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.958   1.864   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.897   0.696   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.575   6.125   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.821   4.084   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    8                                                       
CONECT    7    3   15   31                                                  
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   27   30                                                  
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   35                                                       
CONECT   27   14   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   14   29                                                       
CONECT   31    7                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   23                                                            
CONECT   35   26   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   27                                                            
CONECT   42   29                                                            
CONECT   43   12                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0029964
HETATM    1  C1  UNL     1      13.372   1.687  -2.944  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.525   0.239  -2.532  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.222   0.059  -1.252  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.743   0.686  -0.015  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.412   0.317   0.473  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.270   0.713  -0.379  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.985   0.237   0.350  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.821   0.630  -0.490  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.479   0.238   0.113  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.301  -1.213   0.312  1.00  0.00           C  
HETATM   11  O1  UNL     1       7.355  -1.933  -0.905  1.00  0.00           O  
HETATM   12  C11 UNL     1       6.291  -1.743   1.227  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.850  -1.439   1.030  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.421  -0.038   1.183  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.925   0.196   1.013  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.375  -0.153  -0.303  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.515  -1.458  -0.709  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.849   0.137  -0.330  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.736   1.420   0.134  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.172  -0.930   0.417  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.292  -0.976   0.538  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.954   0.177   1.178  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.753   1.339   0.477  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.461  -0.005   1.347  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.822  -1.193   2.172  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.637  -2.029   1.171  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.233  -0.883   0.369  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.893  -1.364  -0.894  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.994  -2.330  -0.676  1.00  0.00           C  
HETATM   30  C26 UNL     1      -8.152  -1.935   0.121  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.983  -0.785  -0.356  1.00  0.00           C  
HETATM   32  C28 UNL     1     -10.109  -0.569   0.642  1.00  0.00           C  
HETATM   33  C29 UNL     1     -11.036   0.542   0.277  1.00  0.00           C  
HETATM   34  O5  UNL     1     -10.414   1.767   0.170  1.00  0.00           O  
HETATM   35  C30 UNL     1     -11.805   0.225  -0.984  1.00  0.00           C  
HETATM   36  C31 UNL     1     -12.749   1.312  -1.360  1.00  0.00           C  
HETATM   37  C32 UNL     1     -12.961   2.438  -0.728  1.00  0.00           C  
HETATM   38  C33 UNL     1     -13.991   3.187  -1.489  1.00  0.00           C  
HETATM   39  C34 UNL     1     -15.213   3.265  -0.580  1.00  0.00           C  
HETATM   40  O6  UNL     1     -14.328   2.413  -2.614  1.00  0.00           O  
HETATM   41  C35 UNL     1     -13.597   1.251  -2.566  1.00  0.00           C  
HETATM   42  O7  UNL     1     -13.621   0.288  -3.385  1.00  0.00           O  
HETATM   43  O8  UNL     1      -4.099  -0.128   0.149  1.00  0.00           O  
HETATM   44  H1  UNL     1      13.493   1.797  -4.038  1.00  0.00           H  
HETATM   45  H2  UNL     1      14.187   2.287  -2.442  1.00  0.00           H  
HETATM   46  H3  UNL     1      12.379   2.108  -2.678  1.00  0.00           H  
HETATM   47  H4  UNL     1      12.656  -0.355  -2.772  1.00  0.00           H  
HETATM   48  H5  UNL     1      14.307  -0.161  -3.324  1.00  0.00           H  
HETATM   49  H6  UNL     1      14.354  -1.072  -1.116  1.00  0.00           H  
HETATM   50  H7  UNL     1      15.319   0.377  -1.399  1.00  0.00           H  
HETATM   51  H8  UNL     1      14.482   0.479   0.824  1.00  0.00           H  
HETATM   52  H9  UNL     1      13.776   1.827  -0.091  1.00  0.00           H  
HETATM   53  H10 UNL     1      12.412  -0.823   0.578  1.00  0.00           H  
HETATM   54  H11 UNL     1      12.240   0.669   1.542  1.00  0.00           H  
HETATM   55  H12 UNL     1      11.211   0.369  -1.384  1.00  0.00           H  
HETATM   56  H13 UNL     1      11.186   1.825  -0.351  1.00  0.00           H  
HETATM   57  H14 UNL     1       9.963   0.668   1.368  1.00  0.00           H  
HETATM   58  H15 UNL     1      10.088  -0.864   0.401  1.00  0.00           H  
HETATM   59  H16 UNL     1       8.838   1.757  -0.560  1.00  0.00           H  
HETATM   60  H17 UNL     1       8.841   0.240  -1.507  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.310   0.802   1.031  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.717   0.576  -0.682  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.320  -1.549   0.788  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.013  -1.321  -1.609  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.564  -1.512   2.325  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.362  -2.893   1.193  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.577  -1.858  -0.000  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.270  -2.127   1.728  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.925   0.692   0.565  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.606   0.237   2.271  1.00  0.00           H  
HETATM   71  H28 UNL     1       2.373  -0.183   1.891  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.838   1.328   1.113  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.850   0.514  -1.070  1.00  0.00           H  
HETATM   74  H31 UNL     1       2.470  -1.556  -1.697  1.00  0.00           H  
HETATM   75  H32 UNL     1       0.600   0.147  -1.421  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.863   1.562   1.087  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.488  -1.941  -0.024  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.601  -0.950   1.461  1.00  0.00           H  
HETATM   79  H36 UNL     1      -1.795  -1.200  -0.452  1.00  0.00           H  
HETATM   80  H37 UNL     1      -1.524  -1.921   1.133  1.00  0.00           H  
HETATM   81  H38 UNL     1      -1.580   0.356   2.215  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.532   1.943   0.448  1.00  0.00           H  
HETATM   83  H40 UNL     1      -3.764   0.963   1.879  1.00  0.00           H  
HETATM   84  H41 UNL     1      -4.460  -0.935   3.051  1.00  0.00           H  
HETATM   85  H42 UNL     1      -2.907  -1.701   2.508  1.00  0.00           H  
HETATM   86  H43 UNL     1      -5.413  -2.549   1.741  1.00  0.00           H  
HETATM   87  H44 UNL     1      -3.928  -2.639   0.621  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.893  -0.310   1.045  1.00  0.00           H  
HETATM   89  H46 UNL     1      -6.206  -0.534  -1.557  1.00  0.00           H  
HETATM   90  H47 UNL     1      -5.096  -1.907  -1.469  1.00  0.00           H  
HETATM   91  H48 UNL     1      -6.551  -3.283  -0.278  1.00  0.00           H  
HETATM   92  H49 UNL     1      -7.366  -2.620  -1.707  1.00  0.00           H  
HETATM   93  H50 UNL     1      -8.837  -2.800   0.270  1.00  0.00           H  
HETATM   94  H51 UNL     1      -7.788  -1.694   1.164  1.00  0.00           H  
HETATM   95  H52 UNL     1      -9.475  -1.011  -1.332  1.00  0.00           H  
HETATM   96  H53 UNL     1      -8.454   0.155  -0.479  1.00  0.00           H  
HETATM   97  H54 UNL     1      -9.700  -0.464   1.677  1.00  0.00           H  
HETATM   98  H55 UNL     1     -10.690  -1.525   0.665  1.00  0.00           H  
HETATM   99  H56 UNL     1     -11.776   0.638   1.120  1.00  0.00           H  
HETATM  100  H57 UNL     1     -10.198   2.075   1.094  1.00  0.00           H  
HETATM  101  H58 UNL     1     -12.376  -0.733  -0.883  1.00  0.00           H  
HETATM  102  H59 UNL     1     -11.080   0.124  -1.829  1.00  0.00           H  
HETATM  103  H60 UNL     1     -12.502   2.790   0.170  1.00  0.00           H  
HETATM  104  H61 UNL     1     -13.641   4.197  -1.796  1.00  0.00           H  
HETATM  105  H62 UNL     1     -16.122   3.332  -1.216  1.00  0.00           H  
HETATM  106  H63 UNL     1     -15.112   4.146   0.076  1.00  0.00           H  
HETATM  107  H64 UNL     1     -15.238   2.350   0.038  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   12   63
CONECT   11   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   18   73
CONECT   17   74
CONECT   18   19   20   75
CONECT   19   76
CONECT   20   21   77   78
CONECT   21   22   79   80
CONECT   22   23   24   81
CONECT   23   82
CONECT   24   25   43   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   43   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101  102
CONECT   36   37   37   41
CONECT   37   38  103
CONECT   38   39   40  104
CONECT   39  105  106  107
CONECT   40   41
CONECT   41   42   42
END

HMDB0029964
     RDKit          3D
Muricatin A
107108  0  0  0  0  0  0  0  0999 V2000
   13.3723    1.6871   -2.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.2391   -2.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2222    0.0594   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7430    0.6858   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    0.3173    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.7129   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.2372    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    0.6299   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.2378    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.2130    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -1.9333   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910   -1.7425    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -1.4395    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.0385    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.1960    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.1529   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.4576   -0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    0.1374   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    1.4204    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.9305    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.9756    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.1769    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.3394    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.0051    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -1.1931    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -2.0286    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.8831    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -1.3636   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -2.3302   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1522   -1.9348    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9825   -0.7847   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1094   -0.5692    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0363    0.5417    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4139    1.7674    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8047    0.2251   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7494    1.3117   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9613    2.4383   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9912    3.1869   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2129    3.2646   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3280    2.4133   -2.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5970    1.2514   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6209    0.2885   -3.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -0.1285    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4930    1.7966   -4.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1875    2.2874   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791    2.1084   -2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6560   -0.3554   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3066   -0.1608   -3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543   -1.0716   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193    0.3775   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4824    0.4793    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    1.8275   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   -0.8229    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    0.6694    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    0.3685   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1863    1.8247   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9632    0.6682    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882   -0.8638    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381    1.7572   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.2397   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    0.8017    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.5759   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -1.5485    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132   -1.3212   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   -1.5123    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -2.8932    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -1.8576   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -2.1273    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.6919    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.2368    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.1830    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    1.3284    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    0.5136   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.5563   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.1474   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    1.5623    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.9406   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.9503    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.2000   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.9211    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.3555    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    1.9430    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.9630    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -0.9347    3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.7014    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -2.5489    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.6388    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -0.3097    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065   -0.5345   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0965   -1.9070   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511   -3.2834   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -2.6199   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375   -2.8003    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.6941    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4754   -1.0115   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4537    0.1553   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7003   -0.4642    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6898   -1.5255    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7764    0.6380    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    2.0749    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3756   -0.7327   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0801    0.1239   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5016    2.7902    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6415    4.1968   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1219    3.3320   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1124    4.1463    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2384    2.3502    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 27 43  1  0
 43 24  1  0
 41 36  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 37103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 39107  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₈

Average Molecular Weight

612.8779

Monoisotopic Molecular Weight

612.460119024

IUPAC Name

3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one

CAS Registry Number

160262-48-6

SMILES

CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-10-15-28(36)16-13-14-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-12-9-11-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3

InChI Key

PUEQYPBAQMXBCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029964)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029964)

Source

Endogenous

Endogenous (HMDB: HMDB0029964)

Plant

Plant (HMDB: HMDB0029964)

Animal

Animal (HMDB: HMDB0029964)

Exogenous

Food

Food (HMDB: HMDB0029964)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029964)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029964)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029964)

Lipid metabolism pathway (HMDB: HMDB0029964)

Cellular process

Cell signaling (HMDB: HMDB0029964)

Biochemical process

Lipid transport (HMDB: HMDB0029964)

Role

Biological role

Energy source (HMDB: HMDB0029964)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029964)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 °C	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
Water Solubility	0.004 g/L	ALOGPS
logP	5.22	ALOGPS
logP	6.32	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	74.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.238	31661259
DarkChem	[M-H]-	243.677	31661259
DeepCCS	[M+H]+	249.504	30932474
DeepCCS	[M-H]-	247.146	30932474
DeepCCS	[M-2H]-	280.239	30932474
DeepCCS	[M+Na]+	255.597	30932474
AllCCS	[M+H]+	270.1	32859911
AllCCS	[M+H-H2O]+	269.0	32859911
AllCCS	[M+NH4]+	271.0	32859911
AllCCS	[M+Na]+	271.3	32859911
AllCCS	[M-H]-	240.9	32859911
AllCCS	[M+Na-2H]-	245.3	32859911
AllCCS	[M+HCOO]-	250.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muricatin A	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4434.7	Standard polar	33892256
Muricatin A	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	3487.3	Standard non polar	33892256
Muricatin A	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4730.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Muricatin A,1TMS,isomer #1	CCCCCCCCCC(CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4836.7	Semi standard non polar	33892256
Muricatin A,1TMS,isomer #2	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4822.2	Semi standard non polar	33892256
Muricatin A,1TMS,isomer #3	CCCCCCCCCC(O)CCCCC(O)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4833.6	Semi standard non polar	33892256
Muricatin A,1TMS,isomer #4	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4859.6	Semi standard non polar	33892256
Muricatin A,1TMS,isomer #5	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4842.8	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #1	CCCCCCCCCC(CCCCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4767.2	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #10	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4820.3	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #2	CCCCCCCCCC(CCCCC(O)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C)O[Si](C)(C)C	4778.8	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #3	CCCCCCCCCC(CCCCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4809.2	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #4	CCCCCCCCCC(CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4783.7	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #5	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4779.0	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #6	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	4777.6	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #7	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4765.9	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #8	CCCCCCCCCC(O)CCCCC(O)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4788.5	Semi standard non polar	33892256
Muricatin A,2TMS,isomer #9	CCCCCCCCCC(O)CCCCC(O)C(CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4778.4	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #1	CCCCCCCCCC(CCCCC(O[Si](C)(C)C)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C)O[Si](C)(C)C	4709.0	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #10	CCCCCCCCCC(O)CCCCC(O)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4693.3	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #2	CCCCCCCCCC(CCCCC(O[Si](C)(C)C)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4690.0	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #3	CCCCCCCCCC(CCCCC(O[Si](C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4675.3	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #4	CCCCCCCCCC(CCCCC(O)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C)O[Si](C)(C)C	4697.5	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #5	CCCCCCCCCC(CCCCC(O)C(CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C)O[Si](C)(C)C	4687.3	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #6	CCCCCCCCCC(CCCCC(O)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4717.2	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #7	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(CCC(O[Si](C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C	4710.4	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #8	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4694.4	Semi standard non polar	33892256
Muricatin A,3TMS,isomer #9	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C)C(O)CCC(O[Si](C)(C)C)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C)O1	4686.5	Semi standard non polar	33892256
Muricatin A,1TBDMS,isomer #1	CCCCCCCCCC(CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5068.2	Semi standard non polar	33892256
Muricatin A,1TBDMS,isomer #2	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	5048.9	Semi standard non polar	33892256
Muricatin A,1TBDMS,isomer #3	CCCCCCCCCC(O)CCCCC(O)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5061.0	Semi standard non polar	33892256
Muricatin A,1TBDMS,isomer #4	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	5085.5	Semi standard non polar	33892256
Muricatin A,1TBDMS,isomer #5	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5081.9	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #1	CCCCCCCCCC(CCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5230.0	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #10	CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5284.0	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #2	CCCCCCCCCC(CCCCC(O)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5239.0	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #3	CCCCCCCCCC(CCCCC(O)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5268.6	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #4	CCCCCCCCCC(CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5264.8	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #5	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C(C)(C)C)C(CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5222.1	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #6	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1	5230.9	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #7	CCCCCCCCCC(O)CCCCC(O[Si](C)(C)C(C)(C)C)C(O)CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5231.6	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #8	CCCCCCCCCC(O)CCCCC(O)C(CCC(O[Si](C)(C)C(C)(C)C)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5238.9	Semi standard non polar	33892256
Muricatin A,2TBDMS,isomer #9	CCCCCCCCCC(O)CCCCC(O)C(CCC(O)C1CCC(CCCCCC(CC2=CC(C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5241.1	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 - Muricatin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mp-0598370000-3bef7f19b78bee39b339	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (1 TMS) - 70eV, Positive	splash10-06dl-2357948000-3a6e076818f124848c02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muricatin A GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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 - Muricatin A 10V, Positive-QTOF	splash10-002b-0001091000-eea068895dd11d574d01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 20V, Positive-QTOF	splash10-01r2-1774490000-378fea347b6526d46608	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 40V, Positive-QTOF	splash10-056r-5591050000-8140a07cdae813cd0391	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 10V, Negative-QTOF	splash10-03di-1111098000-d85335a6d3b251dffdfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 20V, Negative-QTOF	splash10-0002-9232151000-f234f013d3c4d94a58dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 40V, Negative-QTOF	splash10-0nt9-3092130000-ea9d7739472dddaeae66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 10V, Negative-QTOF	splash10-03di-2000019000-8d8f6aa15cc46461d475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 20V, Negative-QTOF	splash10-03dl-1393586000-20fb68a1490f74b5d586	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 40V, Negative-QTOF	splash10-00lr-6965841000-a13f4d160ed76cb7d4cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 10V, Positive-QTOF	splash10-004i-0010290000-100fd4686c56639fcae3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 20V, Positive-QTOF	splash10-004i-1111290000-952d8edeea52f93dcd78	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muricatin A 40V, Positive-QTOF	splash10-0006-9421100000-9ee8fc86bad9587cef46	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB001244

KNApSAcK ID

C00044249

Chemspider ID

35013107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750933

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Muricatin A (HMDB0029964)

MOL for HMDB0029964 (Muricatin A)

3D MOL for HMDB0029964 (Muricatin A)

3D SDF for HMDB0029964 (Muricatin A)

3D-SDF for HMDB0029964 (Muricatin A)

PDB for HMDB0029964 (Muricatin A)

3D PDB for HMDB0029964 (Muricatin A)

SMILES for HMDB0029964 (Muricatin A)

INCHI for HMDB0029964 (Muricatin A)

Structure for HMDB0029964 (Muricatin A)

3D Structure for HMDB0029964 (Muricatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra