MiMeDB: Showing metabocard for (+)-trametenolic acid B (MMDBc0012015)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:40:11 UTC

Update Date

2024-04-30 19:34:33 UTC

Metabolite ID

MMDBc0012015

Metabolite Identification

Common Name

(+)-trametenolic acid B

Description

Trametenolic acid B is found in mushrooms. Trametenolic acid B is a metabolite of Ganoderma tsugae (red reishi

Structure

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


  Mrv0541 02241214252D          

 35 38  0  0  0  0            999 V2000
   -4.8321   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8321   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1177   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4032   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6765    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  1  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  6  0  0  0
  6 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 24  1  1  0  0  0
 13 25  1  0  0  0  0
 13 26  1  6  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

HMDB0035511
     RDKit          3D
Trametenolic acid B
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.7973    1.8196    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.4686    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5131    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    0.1445   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.1052   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.8217   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.4754   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0101   -1.6586   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.6556    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -2.8223   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.4314   -1.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6403   -1.7346   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0242   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.6447   -1.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936    0.1163   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.6172   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.5862    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.6801   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    1.3229   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.1144   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089   -0.8401    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.8843    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7093    1.1051    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    2.0830   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    2.2146    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.9736   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1248    1.1436    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.2221    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.2468    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -1.4474    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.3171    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1143   -1.5421    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.8753   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    2.5495    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    1.8487    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.0190    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3792    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -0.8763    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -0.1029    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -0.8423   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.1218   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    1.1609   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.7282    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.6831   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.4418   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -3.7497   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.3423   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -2.5910   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.6599   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -2.3612   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.7487   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.2407   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.1759   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.2004   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    2.1989    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.4800   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.8878   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.7022    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.3027    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -1.9046    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.8870    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.1198    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.1606    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.3769    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    3.0269    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.9401   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    3.0270   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    2.4739    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    0.7210   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    1.5159   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    0.7325    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -1.0650    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828   -0.5178    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -2.2542    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8606   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -1.2319   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.4122   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -2.4006    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.3763    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -2.2497   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.6721    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241214252D          

 35 38  0  0  0  0            999 V2000
   -4.8321   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8321   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1177   -1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4032   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6765    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  1  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  6  0  0  0
  6 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 24  1  1  0  0  0
 13 25  1  0  0  0  0
 13 26  1  6  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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012015

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

> <INCHI_KEY>
NBSBUIQBEPROBM-GIICLEHTSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.69858747922858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.642397938

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851684068156024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069745953988422

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.23600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035511
     RDKit          3D
Trametenolic acid B
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.7973    1.8196    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.4686    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5131    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    0.1445   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.1052   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.8217   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.4754   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0101   -1.6586   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.6556    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -2.8223   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.4314   -1.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6403   -1.7346   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0242   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.6447   -1.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936    0.1163   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.6172   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.5862    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.6801   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    1.3229   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.1144   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089   -0.8401    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.8843    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7093    1.1051    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    2.0830   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    2.2146    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.9736   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1248    1.1436    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.2221    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.2468    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -1.4474    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.3171    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1143   -1.5421    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.8753   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    2.5495    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    1.8487    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.0190    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3792    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -0.8763    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -0.1029    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -0.8423   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.1218   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    1.1609   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.7282    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.6831   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.4418   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -3.7497   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.3423   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -2.5910   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.6599   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -2.3612   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.7487   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.2407   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.1759   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.2004   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    2.1989    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.4800   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.8878   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.7022    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.3027    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -1.9046    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.8870    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.1198    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.1606    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.3769    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    3.0269    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.9401   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    3.0270   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    2.4739    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    0.7210   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    1.5159   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    0.7325    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -1.0650    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828   -0.5178    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -2.2542    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8606   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -1.2319   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.4122   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -2.4006    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.3763    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -2.2497   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.6721    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  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      -9.020  -2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.354  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.354  -5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.020  -5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.686  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.686  -3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.353  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.353  -5.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.019  -5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.019  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.019  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.353  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.352  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.685  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.018  -2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.018  -1.155   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.687  -5.775   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.790  -7.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.580  -7.164   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -7.686  -6.545   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -7.686  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.685  -4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.685   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.352   1.155   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.263   0.704   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -1.018   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.316   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.649   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.983   1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.317   1.925   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.983  -0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.685   1.925   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.685   3.465   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.019   1.155   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   19   20                                             
CONECT    5    4    6    8   21                                             
CONECT    6    1    7    5   22                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   25   26                                             
CONECT   14   11   13   15   24                                             
CONECT   15   10   16   14   23                                             
CONECT   16   17   15                                                       
CONECT   17   16   13                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25   13   27   33                                                  
CONECT   26   13                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0035511
HETATM    1  C1  UNL     1       6.797   1.820   1.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.934   0.469   1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.835  -0.513   1.726  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.253   0.144  -0.007  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.367   1.105  -0.646  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.908   0.822  -0.655  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.495  -0.475  -1.309  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.010  -1.659  -0.640  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.131  -1.656   0.611  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.386  -2.822  -1.274  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.073  -0.431  -1.688  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.640  -1.735  -2.355  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.236  -2.024  -1.822  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.211  -0.645  -1.450  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.494   0.116  -2.700  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.311  -0.617  -0.474  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.620   0.586   0.001  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.653   1.680  -0.077  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.733   1.323  -0.445  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.030  -0.114  -0.704  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.109  -0.840   0.603  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.959   0.884   0.634  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.709   1.105   2.086  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.580   2.083  -0.046  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.032   2.215   0.260  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.826   0.974  -0.075  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.125   1.144   0.352  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.241  -0.222   0.656  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.586  -0.247   2.100  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.922  -1.447   0.020  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.804  -0.317   0.314  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.114  -1.542   0.860  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.986  -1.875  -0.091  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.248   2.550   0.953  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.284   1.849   2.633  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.713   2.019   1.813  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.990  -1.379   1.018  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.472  -0.876   2.698  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.857  -0.103   1.890  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.389  -0.842  -0.426  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.578   2.122  -0.219  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.702   1.161  -1.735  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.601   0.728   0.422  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.403   1.683  -1.122  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.054  -0.442  -2.315  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.074  -3.750  -1.033  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.971   0.342  -2.512  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.257  -2.591  -2.093  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.613  -1.660  -3.459  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.402  -2.361  -2.670  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.248  -2.749  -1.013  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.491  -0.241  -3.073  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.219  -0.176  -3.513  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.456   1.200  -2.637  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.618   2.199   0.930  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.115   2.480  -0.730  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.995   1.888  -1.386  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.474   1.702   0.301  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.679  -0.303   1.388  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.400  -1.905   0.495  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.060  -0.887   1.024  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.609   1.120   2.346  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.038   2.161   2.317  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.152   0.377   2.765  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.082   3.027   0.245  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.465   1.940  -1.148  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.439   3.027  -0.407  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.236   2.474   1.306  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.765   0.721  -1.165  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.660   1.516  -0.396  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.517   0.732   2.614  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.056  -1.065   2.588  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.683  -0.518   2.168  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.951  -2.254   0.801  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.305  -1.861  -0.802  1.00  0.00           H  
HETATM   76  H43 UNL     1      -6.953  -1.232  -0.255  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.765  -0.412  -0.816  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.805  -2.401   0.985  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.650  -1.376   1.853  1.00  0.00           H  
HETATM   80  H47 UNL     1      -2.491  -2.250  -1.031  1.00  0.00           H  
HETATM   81  H48 UNL     1      -1.342  -2.672   0.259  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   11   45
CONECT    8    9    9   10
CONECT   10   46
CONECT   11   12   20   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   16   20
CONECT   15   52   53   54
CONECT   16   17   17   33
CONECT   17   18   22
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21
CONECT   21   59   60   61
CONECT   22   23   24   31
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28   69
CONECT   27   70
CONECT   28   29   30   31
CONECT   29   71   72   73
CONECT   30   74   75   76
CONECT   31   32   77
CONECT   32   33   78   79
CONECT   33   80   81
END

HMDB0035511
     RDKit          3D
Trametenolic acid B
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.7973    1.8196    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.4686    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -0.5131    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    0.1445   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.1052   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    0.8217   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.4754   -1.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0101   -1.6586   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.6556    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -2.8223   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.4314   -1.6879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6403   -1.7346   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.0242   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.6447   -1.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936    0.1163   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.6172   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.5862    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.6801   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    1.3229   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.1144   -0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089   -0.8401    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.8843    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7093    1.1051    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    2.0830   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321    2.2146    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.9736   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1248    1.1436    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.2221    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -0.2468    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216   -1.4474    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.3171    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1143   -1.5421    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -1.8753   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    2.5495    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    1.8487    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.0190    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3792    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -0.8763    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -0.1029    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885   -0.8423   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.1218   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    1.1609   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.7282    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.6831   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.4418   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -3.7497   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.3423   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -2.5910   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -1.6599   -3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -2.3612   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -2.7487   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.2407   -3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.1759   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.2004   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    2.1989    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.4800   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.8878   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.7022    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.3027    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -1.9046    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.8870    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.1198    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    2.1606    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.3769    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    3.0269    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    1.9401   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    3.0270   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    2.4739    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649    0.7210   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    1.5159   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    0.7325    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -1.0650    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828   -0.5178    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -2.2542    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8606   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528   -1.2319   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.4122   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -2.4006    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.3763    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -2.2497   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.6721    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

Synonyms

Value	Source
Trametenolate b	Generator
(+)-Trametenolic acid b	HMDB
3-Hydroxy-(3beta)-lanosta-8,24-dien-21-Oic acid	HMDB
3beta-Hydroxylanosta-8,24-dien-21-Oic acid	HMDB
Trametenolic acid	HMDB
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate	Generator
Trametenolic acid b	MeSH

Molecular Formula

C₃₀H₄₈O₃

Average Mass

456.7003

Monoisotopic Mass

456.360345402

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

InChI Key

NBSBUIQBEPROBM-GIICLEHTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	6.62	ALOGPS
logP	6.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.24 m³·mol⁻¹	ChemAxon
Polarizability	55.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2014900000-d0edac78ae2288812cd8	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-3001290000-59253c4cd87b3df00995	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0002900000-46c4e188726fb6aa1944	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02h4-3019700000-679925aba5326a23c222	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ke-6289200000-1ad09b380b95a0118c79	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0001900000-d2995a06d3427ca9af9c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r6-1104900000-3fe3589db6c913a8fb0a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-4129300000-ed66d17bdf849d484323	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-7fa08252a20d575365e0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0003900000-f72a2892d45908a2f3bf	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-4009600000-e8ec9f285dc13bb2adb0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-1049200000-bc5dce91a28f1b059a09	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ot-9211000000-00517d76946f095c97c8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9101000000-9696ffa7d9cd3dffceca	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	12	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Agaricus bisporus	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0035511

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014201

KNApSAcK ID

C00023783

Chemspider ID

10193870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309443

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 (+)-trametenolic acid B (MMDBc0012015)

MOL for #<Metabolite:0x00007fecafa22198>

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Structure for #<Metabolite:0x00007fecafa22198>

3D Structure for #<Metabolite:0x00007fecafa22198>