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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:31:11 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035510

Secondary Accession Numbers

HMDB35510

Metabolite Identification

Common Name

Tsugaric acid C

Description

Tsugaric acid C, also known as tsugarate C, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Tsugaric acid C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209572D          

 37 40  0  0  0  0            999 V2000
   -2.8879   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 22 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END

HMDB0035510
     RDKit          3D
Tsugaric acid C
 87 90  0  0  0  0  0  0  0  0999 V2000
   -8.1040    1.0038   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -0.1897   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4772   -1.3322   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -0.5942   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -1.6995   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.4571   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    1.3001   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.8782    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    2.1406    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.0620    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    3.3666    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.1161    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.2805    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.7765    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.5919    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.5690    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.6460    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.3224   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    1.1831   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.6214   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.5922    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.8446    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.5152   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.6125   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    1.1006    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.4035    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.3990   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.0578    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.2389    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -0.1424    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.7307   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8896   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7591    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -1.6006   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.7424   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.9178   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.8236    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.1582   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737    1.8651   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -1.9584   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.9702    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.9740    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.0414   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -2.3613   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.1911   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.0741   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    2.1695   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.8833    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3003    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.6334    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.1288    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.9041    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3497   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -2.2951   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.5432    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.4441    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.7129    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.3343    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    1.0282   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.2437   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.2254   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4168   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.6816    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    1.7111    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.1088    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.2929   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8386   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    2.5124   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.5144    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    2.0876    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.6270    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.3883   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.8112   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    0.5759    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035   -1.1780    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -0.1878    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.9853    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.2006    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -2.7258    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.2763   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.1094   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.8382   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.6689   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.9519   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.8956   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -2.7354    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.7948    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 35 23  1  0
 21 15  1  0
 37 17  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv0541 02241209572D          

 37 40  0  0  0  0            999 V2000
   -2.8879   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 22 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035510

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)

> <INCHI_KEY>
IPHISYDAYNYHSC-UHFFFAOYSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.7364

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.83457468283277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
5.910645951666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.066655374404505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749930415540577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4574439915086979

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
145.83050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035510
     RDKit          3D
Tsugaric acid C
 87 90  0  0  0  0  0  0  0  0999 V2000
   -8.1040    1.0038   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -0.1897   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4772   -1.3322   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -0.5942   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -1.6995   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.4571   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    1.3001   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.8782    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    2.1406    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.0620    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    3.3666    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.1161    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.2805    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.7765    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.5919    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.5690    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.6460    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.3224   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    1.1831   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.6214   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.5922    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.8446    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.5152   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.6125   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    1.1006    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.4035    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.3990   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.0578    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.2389    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -0.1424    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.7307   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8896   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7591    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -1.6006   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.7424   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.9178   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.8236    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.1582   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737    1.8651   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -1.9584   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.9702    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.9740    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.0414   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -2.3613   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.1911   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.0741   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    2.1695   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.8833    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3003    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.6334    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.1288    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.9041    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3497   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -2.2951   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.5432    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.4441    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.7129    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.3343    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    1.0282   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.2437   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.2254   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4168   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.6816    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    1.7111    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.1088    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.2929   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8386   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    2.5124   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.5144    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    2.0876    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.6270    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.3883   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.8112   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    0.5759    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035   -1.1780    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -0.1878    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.9853    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.2006    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -2.7258    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.2763   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.1094   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.8382   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.6689   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.9519   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.8956   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -2.7354    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.7948    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 35 23  1  0
 21 15  1  0
 37 17  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  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      -5.391  -1.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.391  -3.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -3.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.724  -3.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.724  -1.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.390  -3.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.058  -3.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.058  -1.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.390  -0.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.272  -0.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.272   0.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.058   1.580   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.390   0.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.729  -1.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.627   0.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.729   1.284   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.729   2.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.272   2.357   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.272  -2.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.724   0.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.728  -3.804   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.828  -5.139   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.287  -5.139   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.064   3.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.399   2.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.733   3.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.068   2.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.402   3.596   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.733   5.139   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.068   1.284   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.395   3.596   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.058   2.827   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.395   5.139   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.065  -3.033   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.402  -3.804   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.065  -1.490   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   20                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   25   32                                                  
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21    5                                                            
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0035510
HETATM    1  C1  UNL     1      -8.104   1.004  -0.529  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.588  -0.190  -0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.477  -1.332  -0.109  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.250  -0.594  -1.049  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.869  -1.699  -0.307  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.254   0.457  -1.270  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.753   1.300  -0.205  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.987   0.878   0.949  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.779   2.141   1.764  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.858   2.062   3.024  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.511   3.367   1.239  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.771   0.116   0.969  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.826  -1.280   0.372  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.431  -1.776   0.584  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.591  -0.592   0.980  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.447  -0.569   2.469  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.689  -0.646   0.262  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.112   0.322  -0.544  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.121   1.183  -1.275  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.250   0.621  -0.978  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.468   0.592   0.487  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.911   1.845   1.106  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.586   0.515  -0.691  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.783   1.613  -1.747  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.094   1.101   0.607  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.542   1.404   0.502  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.367   0.399  -0.205  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.463   0.058   0.660  1.00  0.00           O  
HETATM   29  C25 UNL     1       7.776   0.239   0.326  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.868  -0.142   1.285  1.00  0.00           C  
HETATM   31  O5  UNL     1       8.041   0.731  -0.801  1.00  0.00           O  
HETATM   32  C27 UNL     1       4.669  -0.890  -0.524  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.740  -1.759   0.717  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.559  -1.601  -1.559  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.305  -0.742  -1.091  1.00  0.00           C  
HETATM   36  C31 UNL     1       2.407  -1.918  -0.852  1.00  0.00           C  
HETATM   37  C32 UNL     1       1.600  -1.824   0.407  1.00  0.00           C  
HETATM   38  H1  UNL     1      -9.118   1.158  -0.178  1.00  0.00           H  
HETATM   39  H2  UNL     1      -7.574   1.865  -0.855  1.00  0.00           H  
HETATM   40  H3  UNL     1      -8.729  -1.958  -0.989  1.00  0.00           H  
HETATM   41  H4  UNL     1      -9.337  -0.970   0.454  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.857  -1.974   0.572  1.00  0.00           H  
HETATM   43  H6  UNL     1      -6.460  -1.041  -2.086  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.354  -2.361  -0.829  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.791   1.191  -1.985  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.465   0.074  -1.994  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.194   2.169  -0.713  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.628   1.883   0.227  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.719   0.300   1.621  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.262   3.633   0.320  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.579  -0.129   2.072  1.00  0.00           H  
HETATM   52  H15 UNL     1      -3.490  -1.904   1.026  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.184  -1.350  -0.639  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.044  -2.295  -0.318  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.362  -2.543   1.410  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.946  -1.444   2.943  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.651  -0.713   2.690  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.801   0.334   2.960  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.270   1.028  -2.377  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.237   2.244  -1.067  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.963   1.225  -1.554  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.259  -0.417  -1.422  1.00  0.00           H  
HETATM   63  H26 UNL     1      -1.071   2.682   0.403  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.213   1.711   1.281  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.295   2.109   2.084  1.00  0.00           H  
HETATM   66  H29 UNL     1       2.334   1.293  -2.713  1.00  0.00           H  
HETATM   67  H30 UNL     1       3.833   1.839  -1.923  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.234   2.512  -1.386  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.796   0.514   1.493  1.00  0.00           H  
HETATM   70  H33 UNL     1       2.554   2.088   0.718  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.915   1.627   1.545  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.663   2.388  -0.036  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.851   0.811  -1.133  1.00  0.00           H  
HETATM   74  H37 UNL     1       9.692   0.576   1.276  1.00  0.00           H  
HETATM   75  H38 UNL     1       9.204  -1.178   1.019  1.00  0.00           H  
HETATM   76  H39 UNL     1       8.447  -0.188   2.311  1.00  0.00           H  
HETATM   77  H40 UNL     1       5.841  -1.985   0.850  1.00  0.00           H  
HETATM   78  H41 UNL     1       4.467  -1.201   1.641  1.00  0.00           H  
HETATM   79  H42 UNL     1       4.253  -2.726   0.609  1.00  0.00           H  
HETATM   80  H43 UNL     1       4.911  -2.276  -2.151  1.00  0.00           H  
HETATM   81  H44 UNL     1       6.389  -2.109  -1.067  1.00  0.00           H  
HETATM   82  H45 UNL     1       5.980  -0.838  -2.251  1.00  0.00           H  
HETATM   83  H46 UNL     1       3.429  -0.669  -2.215  1.00  0.00           H  
HETATM   84  H47 UNL     1       1.656  -1.952  -1.698  1.00  0.00           H  
HETATM   85  H48 UNL     1       2.952  -2.896  -0.950  1.00  0.00           H  
HETATM   86  H49 UNL     1       0.954  -2.735   0.444  1.00  0.00           H  
HETATM   87  H50 UNL     1       2.165  -1.795   1.331  1.00  0.00           H  
CONECT    1    2    2   38   39
CONECT    2    3    4
CONECT    3   40   41   42
CONECT    4    5    6   43
CONECT    5   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   12   49
CONECT    9   10   10   11
CONECT   11   50
CONECT   12   13   21   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   21
CONECT   16   56   57   58
CONECT   17   18   18   37
CONECT   18   19   23
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22
CONECT   22   63   64   65
CONECT   23   24   25   35
CONECT   24   66   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   32   73
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   74   75   76
CONECT   32   33   34   35
CONECT   33   77   78   79
CONECT   34   80   81   82
CONECT   35   36   83
CONECT   36   37   84   85
CONECT   37   86   87
END

HMDB0035510
     RDKit          3D
Tsugaric acid C
 87 90  0  0  0  0  0  0  0  0999 V2000
   -8.1040    1.0038   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879   -0.1897   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4772   -1.3322   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -0.5942   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -1.6995   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539    0.4571   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    1.3001   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.8782    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    2.1406    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.0620    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    3.3666    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.1161    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -1.2805    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.7765    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -0.5919    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.5690    2.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.6460    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.3224   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    1.1831   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    0.6214   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.5922    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.8446    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.5152   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    1.6125   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    1.1006    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.4035    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.3990   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.0578    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.2389    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -0.1424    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412    0.7307   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8896   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7591    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -1.6006   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -0.7424   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.9178   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -1.8236    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.1582   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5737    1.8651   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -1.9584   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3372   -0.9702    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -1.9740    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4603   -1.0414   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -2.3613   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    1.1911   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.0741   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    2.1695   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6282    1.8833    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3003    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    3.6334    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.1288    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -1.9041    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.3497   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -2.2951   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.5432    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.4441    2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.7129    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.3343    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    1.0282   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.2437   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.2254   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.4168   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.6816    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    1.7111    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.1088    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.2929   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    1.8386   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    2.5124   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.5144    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    2.0876    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.6270    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    2.3883   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.8112   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    0.5759    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035   -1.1780    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -0.1878    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.9853    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.2006    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -2.7258    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.2763   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.1094   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.8382   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.6689   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -1.9519   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -2.8956   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -2.7354    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.7948    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
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 18 23  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 21 12  1  0
 35 23  1  0
 21 15  1  0
 37 17  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
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 27 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tsugarate C	Generator
2-[5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-5-hydroxy-6-methylhept-6-enoate	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Molecular Weight

514.7364

Monoisotopic Molecular Weight

514.36582471

IUPAC Name

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

Traditional Name

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

CAS Registry Number

267649-96-7

SMILES

CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O

InChI Identifier

InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)

InChI Key

IPHISYDAYNYHSC-UHFFFAOYSA-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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035510)
Cell membrane (HMDB: HMDB0035510)

Cellular substructure

Extracellular (HMDB: HMDB0035510)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035510)

Source

Endogenous

Endogenous (HMDB: HMDB0035510)

Plant

Plant (HMDB: HMDB0035510)

Animal

Animal (HMDB: HMDB0035510)

Exogenous

Food

Food (HMDB: HMDB0035510)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035510)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035510)

Cellular process

Cell signaling (HMDB: HMDB0035510)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035510)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035510)

Nutrient

Nutrient (HMDB: HMDB0035510)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035510)

Emulsifier (HMDB: HMDB0035510)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 - 215 °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	0.0025 g/L	ALOGPS
logP	5.97	ALOGPS
logP	5.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.83 m³·mol⁻¹	ChemAxon
Polarizability	60.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.804	31661259
DarkChem	[M-H]-	211.046	31661259
DeepCCS	[M-2H]-	252.562	30932474
DeepCCS	[M+Na]+	228.329	30932474
AllCCS	[M+H]+	226.4	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	227.7	32859911
AllCCS	[M+Na]+	228.0	32859911
AllCCS	[M-H]-	221.9	32859911
AllCCS	[M+Na-2H]-	225.0	32859911
AllCCS	[M+HCOO]-	228.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tsugaric acid C	CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3803.6	Standard polar	33892256
Tsugaric acid C	CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3498.2	Standard non polar	33892256
Tsugaric acid C	CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O	3896.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tsugaric acid C,1TMS,isomer #1	C=C(C)C(CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)O[Si](C)(C)C	3905.4	Semi standard non polar	33892256
Tsugaric acid C,1TMS,isomer #2	C=C(C)C(O)CCC(C(=O)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3	3799.4	Semi standard non polar	33892256
Tsugaric acid C,2TMS,isomer #1	C=C(C)C(CCC(C(=O)O[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)O[Si](C)(C)C	3798.8	Semi standard non polar	33892256
Tsugaric acid C,1TBDMS,isomer #1	C=C(C)C(CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4160.9	Semi standard non polar	33892256
Tsugaric acid C,1TBDMS,isomer #2	C=C(C)C(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3	4054.5	Semi standard non polar	33892256
Tsugaric acid C,2TBDMS,isomer #1	C=C(C)C(CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C	4286.7	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 - Tsugaric acid C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0075-4003900000-232c04a70214c72c1035	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid C GC-MS (2 TMS) - 70eV, Positive	splash10-0006-3101069000-0d4255bc3315f178a3a5	2017-10-06	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 - Tsugaric acid C 10V, Positive-QTOF	splash10-066s-0000910000-e7f419cd41dbeafec2e0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 20V, Positive-QTOF	splash10-0aba-2002900000-51965181a80638b10a05	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 40V, Positive-QTOF	splash10-059w-5019600000-f5c316753b23c3b5ea3d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 10V, Negative-QTOF	splash10-03di-1000950000-85457e8671a8d355ed85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 20V, Negative-QTOF	splash10-106r-2100910000-4e5a68ad520c44073417	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 40V, Negative-QTOF	splash10-0a6r-8202900000-842f735959de64351096	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 10V, Negative-QTOF	splash10-0bt9-9000170000-d90d9c308dab8eb3a5c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 20V, Negative-QTOF	splash10-0a4i-9000400000-f89ea46bc1c9fc619603	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 40V, Negative-QTOF	splash10-014i-9001100000-e7f4157faf840761b1fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 10V, Positive-QTOF	splash10-05n0-0001910000-63e85fee215681aebafc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 20V, Positive-QTOF	splash10-0f6x-4925500000-7a26ce1a6cdad671beeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid C 40V, Positive-QTOF	splash10-0006-9525000000-df60f40e808aca942541	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014200

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73798969

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 Tsugaric acid C (HMDB0035510)

MOL for HMDB0035510 (Tsugaric acid C)

3D MOL for HMDB0035510 (Tsugaric acid C)

3D SDF for HMDB0035510 (Tsugaric acid C)

3D-SDF for HMDB0035510 (Tsugaric acid C)

PDB for HMDB0035510 (Tsugaric acid C)

3D PDB for HMDB0035510 (Tsugaric acid C)

SMILES for HMDB0035510 (Tsugaric acid C)

INCHI for HMDB0035510 (Tsugaric acid C)

Structure for HMDB0035510 (Tsugaric acid C)

3D Structure for HMDB0035510 (Tsugaric acid C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra