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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002376

Secondary Accession Numbers

HMDB02376

Metabolite Identification

Common Name

Tricrocin

Description

Tricrocin is a water soluble crocetin glycoside, a carotenoid pigment of saffron (Crocus sativus L.) that has been used as a spice for flavoring and coloring food preparations, and in Chinese traditional medicine as an anodyne or tranquilizer. Saffron is now used worldwide in folk medicine and is reputed to be useful in treating various human disorders such as heart and blood disorders. Stroke and heart attack are involved in reputed folkloric uses of saffron. Saffron is orally administrated as a decoction. Saffron extract exerts a protective effect on renal ischemia reperfusion induced oxidative damage in rats. (PMID: 17215084 ). Crocetin esters present in saffron stigmas and in Gardenia jasminoides Ellis fruit are the compounds responsible for their color. (PMID: 16448211 ).

Structure

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


  Mrv0541 02231219313D          

 57 59  0  0  1  0            999 V2000
    7.6345  -13.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900  -12.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935  -12.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045  -11.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080  -11.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200  -14.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310  -13.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600  -10.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780   -9.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670  -11.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9815   -9.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4552  -19.7885   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4432  -21.1043   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6067  -19.1398   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5827  -21.7713   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7323  -19.8066   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7203  -21.1224   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3296  -19.1217   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1780  -19.7704   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0664  -19.1036   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9149  -19.7524   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7893  -19.0855   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6378  -19.7343   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5122  -19.0674   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3607  -19.7162   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2211  -19.0492   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0975  -19.6982    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9580  -19.0312    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8204  -19.6800    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084  -20.9958    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6809  -19.0131    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5433  -19.6619    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4038  -18.9949    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802  -19.6439    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682  -20.9597    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406  -18.9769    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031  -19.6258    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0784  -17.7879   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5242  -17.7517   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294  -19.6152    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635  -18.9588    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864  -18.9407    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984  -17.6249    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755  -17.6431    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499  -16.9762    0.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1599  -21.1003   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1481  -17.6469    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238  -20.9452    0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284  -19.5949    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532  -16.9486    0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7645  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5753  -23.1012   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4198  -23.7598   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8673  -21.7956   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8908  -19.1534   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6212  -17.8098   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 19  1  1  0  0  0
 14 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 39 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 40 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 32 30  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 37 35  1  0  0  0  0
 36 35  1  0  0  0  0
 38 37  1  0  0  0  0
 42 38  1  1  0  0  0
 43 41  1  0  0  0  0
 42 41  1  0  0  0  0
 45 42  1  0  0  0  0
 44 43  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 20  2  0  0  0  0
 48 37  2  0  0  0  0
 49 41  1  6  0  0  0
 43 50  1  1  0  0  0
 51 44  1  6  0  0  0
 46 52  1  1  0  0  0
  7 52  1  0  0  0  0
 16 53  1  1  0  0  0
 54 53  1  0  0  0  0
 18 55  1  6  0  0  0
 17 56  1  1  0  0  0
 15 57  1  6  0  0  0
M  END

HMDB0002376
     RDKit          3D
Tricrocin
111113  0  0  0  0  0  0  0  0999 V2000
    6.9521    1.3428    3.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    0.3529    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161   -0.1507    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    0.0177    2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387   -0.5718    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252   -0.5258    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    0.1602    3.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -1.0236    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0230   -1.1265    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4547   -1.3604   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1322   -1.8422   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4694   -0.7008   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817   -0.1270   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4045    1.3861   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147    1.6724   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391   -0.6521   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -0.0727   -3.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -2.1284   -2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749   -2.3781   -3.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -2.7772   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9536   -3.2314   -3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    0.0010    2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.5306    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0701    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    0.5139    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.1243    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.2411    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.3982    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.2135    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.3394    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.3132    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -1.6091    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.1409    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    1.3188    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -0.5246    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462   -0.5248    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857   -1.2865    1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3881   -1.4800    1.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2431   -0.2416    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0881    0.3618   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714    1.4745   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7844    1.0510   -1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9283    1.8620   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9232    1.4133   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4066    1.5962   -3.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085    3.3190   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2388    3.7864   -2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0560    3.4935   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7720    4.8685   -1.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356    2.6865   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838    3.4087    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7152   -2.2364   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0551   -3.5480    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5073   -2.3317   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634   -3.4560   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872   -1.0972   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -0.1841   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    2.1914    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    1.6996    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.9290    4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -0.7581    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6009    0.5948    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.1255    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282   -0.1120    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    1.2712    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    0.0236    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1507   -2.2363   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4562   -0.2847   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2740    1.8698   -2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4818    1.8004   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    1.5759   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.2969   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    0.7388   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -2.5733   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -2.8960   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -3.6654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385   -3.7251   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -0.7516    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.3063    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.7425    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.3171    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.0014    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.9759   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.7320    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3322    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.1385    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.2592    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.3606   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -2.0341   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -2.3058    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041    0.5417    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425   -2.1420    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2952   -0.5737    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9503    0.4613    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5090    1.7297    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3121    1.7280   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1378    0.3060   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9102    1.8865   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5810    1.0444   -3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8663    3.8749   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9189    4.4351   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8391    3.3274   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57111  1  0
M  END


  Mrv0541 02231219313D          

 57 59  0  0  1  0            999 V2000
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  1  7  1  1  0  0  0
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 39 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0002376

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23?,24+,25-,26?,27?,28+,29?,30?,31-,32?,33?,36-,37?,38?/m1/s1

> <INCHI_KEY>
CZSBHMFVVLYIQQ-AUXQCMSZSA-N

> <FORMULA>
C38H54O19

> <MOLECULAR_WEIGHT>
814.824

> <EXACT_MASS>
814.325929546

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
84.28905360986352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.440101935

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19165258627106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74605090981471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
201.07250000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002376
     RDKit          3D
Tricrocin
111113  0  0  0  0  0  0  0  0999 V2000
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   10.5387   -0.5718    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252   -0.5258    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    0.1602    3.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4694   -0.7008   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7720    4.8685   -1.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356    2.6865   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838    3.4087    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7152   -2.2364   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0551   -3.5480    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5073   -2.3317   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634   -3.4560   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872   -1.0972   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -0.1841   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    2.1914    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    1.6996    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.9290    4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -0.7581    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6009    0.5948    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.1255    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282   -0.1120    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    1.2712    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    0.0236    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1507   -2.2363   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4562   -0.2847   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2740    1.8698   -2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4818    1.8004   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    1.5759   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.2969   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    0.7388   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -2.5733   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -2.8960   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -3.6654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385   -3.7251   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -0.7516    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.3063    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.7425    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.3171    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.0014    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.9759   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.7320    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3322    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.1385    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.2592    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.3606   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -2.0341   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -2.3058    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041    0.5417    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425   -2.1420    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2952   -0.5737    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9503    0.4613    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5090    1.7297    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3121    1.7280   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1378    0.3060   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9102    1.8865   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5810    1.0444   -3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8663    3.8749   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9189    4.4351   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8391    3.3274   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564    5.1506   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2332    2.3700   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3028    3.3915    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5932   -1.8273   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446   -4.1151    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244   -2.5705   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -3.2745   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -1.4239   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4036    0.0012   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  2  0
 22 23  1  0
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 56110  1  0
 57111  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       7.635 -13.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.490 -12.961   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.793 -12.986   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.505 -11.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.808 -11.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.664 -10.979   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.620 -14.969   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.331 -13.614   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.360 -10.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.678  -9.649   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.967 -11.004   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.982  -9.674   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      31.455 -19.788  -0.710  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.443 -21.104  -0.734  0.00  0.00           O+0
HETATM   15  C   UNK     0      32.607 -19.140  -0.773  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.583 -21.771  -0.820  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.732 -19.807  -0.859  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.720 -21.122  -0.882  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.330 -19.122  -0.625  0.00  0.00           O+0
HETATM   20  C   UNK     0      29.178 -19.770  -0.562  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.066 -19.104  -0.477  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.915 -19.752  -0.414  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.789 -19.085  -0.329  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.638 -19.734  -0.266  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.512 -19.067  -0.180  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.361 -19.716  -0.117  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.221 -19.049  -0.031  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.098 -19.698   0.031  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.958 -19.031   0.117  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.820 -19.680   0.179  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.808 -20.996   0.156  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.681 -19.013   0.266  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.543 -19.662   0.328  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.404 -18.995   0.414  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.280 -19.644   0.475  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.268 -20.960   0.452  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.141 -18.977   0.562  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.003 -19.626   0.624  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.078 -17.788  -0.454  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.524 -17.752  -0.157  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.729 -19.615   0.772  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.864 -18.959   0.710  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.586 -18.941   0.859  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.598 -17.625   0.882  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.876 -17.643   0.734  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.750 -16.976   0.819  0.00  0.00           C+0
HETATM   47  O   UNK     0      29.160 -21.100  -0.562  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.148 -17.647   0.562  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.724 -20.945   0.772  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.428 -19.595   0.859  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.453 -16.949   0.882  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.765 -15.646   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.575 -23.101  -0.820  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.420 -23.760  -0.820  0.00  0.00           O+0
HETATM   55  O   UNK     0      34.867 -21.796  -0.882  0.00  0.00           O+0
HETATM   56  O   UNK     0      34.891 -19.153  -0.859  0.00  0.00           O+0
HETATM   57  O   UNK     0      32.621 -17.810  -0.773  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    9                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1   52                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13   15   19   14                                                  
CONECT   14   13   16                                                       
CONECT   15   13   17   57                                                  
CONECT   16   14   18   53                                                  
CONECT   17   15   18   56                                                  
CONECT   18   16   17   55                                                  
CONECT   19   13   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   42                                                       
CONECT   39   21                                                            
CONECT   40   25                                                            
CONECT   41   43   42   49                                                  
CONECT   42   38   41   45                                                  
CONECT   43   41   44   50                                                  
CONECT   44   43   46   51                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45   52                                                  
CONECT   47   20                                                            
CONECT   48   37                                                            
CONECT   49   41                                                            
CONECT   50   43                                                            
CONECT   51   44                                                            
CONECT   52   46    7                                                       
CONECT   53   16   54                                                       
CONECT   54   53                                                            
CONECT   55   18                                                            
CONECT   56   17                                                            
CONECT   57   15                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0002376
HETATM    1  C1  UNL     1       6.952   1.343   3.715  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.999   0.353   2.624  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.216  -0.151   2.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.450   0.018   2.443  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.539  -0.572   1.683  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.825  -0.526   2.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.219   0.160   3.231  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.816  -1.024   1.007  1.00  0.00           C  
HETATM    9  O1  UNL     1      14.023  -1.126   1.323  1.00  0.00           O  
HETATM   10  O2  UNL     1      12.455  -1.360  -0.248  1.00  0.00           O  
HETATM   11  C9  UNL     1      13.132  -1.842  -1.337  1.00  0.00           C  
HETATM   12  O3  UNL     1      13.469  -0.701  -2.191  1.00  0.00           O  
HETATM   13  C10 UNL     1      12.382  -0.127  -2.749  1.00  0.00           C  
HETATM   14  C11 UNL     1      12.404   1.386  -2.552  1.00  0.00           C  
HETATM   15  O4  UNL     1      12.415   1.672  -1.172  1.00  0.00           O  
HETATM   16  C12 UNL     1      11.039  -0.652  -2.360  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.118  -0.073  -3.272  1.00  0.00           O  
HETATM   18  C13 UNL     1      10.968  -2.128  -2.533  1.00  0.00           C  
HETATM   19  O6  UNL     1      10.775  -2.378  -3.901  1.00  0.00           O  
HETATM   20  C14 UNL     1      12.291  -2.777  -2.147  1.00  0.00           C  
HETATM   21  O7  UNL     1      12.954  -3.231  -3.301  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.861   0.001   2.074  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.565   0.531   2.453  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.466   0.070   1.893  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.118   0.514   2.153  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.080  -0.124   1.538  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.401  -1.241   0.657  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.268   0.398   1.701  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.310  -0.213   1.186  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.669   0.339   1.350  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.698  -0.313   0.856  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.389  -1.609   0.160  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.076   0.141   0.840  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.306   1.319   1.306  1.00  0.00           O  
HETATM   35  O9  UNL     1      -6.100  -0.525   0.404  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.446  -0.525   0.167  1.00  0.00           C  
HETATM   37  O10 UNL     1      -8.086  -1.286   1.139  1.00  0.00           O  
HETATM   38  C28 UNL     1      -9.388  -1.480   1.050  1.00  0.00           C  
HETATM   39  C29 UNL     1     -10.243  -0.242   0.991  1.00  0.00           C  
HETATM   40  O11 UNL     1     -10.088   0.362  -0.234  1.00  0.00           O  
HETATM   41  C30 UNL     1     -10.871   1.474  -0.429  1.00  0.00           C  
HETATM   42  O12 UNL     1     -11.784   1.051  -1.475  1.00  0.00           O  
HETATM   43  C31 UNL     1     -12.928   1.862  -1.344  1.00  0.00           C  
HETATM   44  C32 UNL     1     -13.923   1.413  -2.356  1.00  0.00           C  
HETATM   45  O13 UNL     1     -13.407   1.596  -3.650  1.00  0.00           O  
HETATM   46  C33 UNL     1     -12.508   3.319  -1.500  1.00  0.00           C  
HETATM   47  O14 UNL     1     -13.239   3.786  -2.613  1.00  0.00           O  
HETATM   48  C34 UNL     1     -11.056   3.494  -1.807  1.00  0.00           C  
HETATM   49  O15 UNL     1     -10.772   4.868  -1.609  1.00  0.00           O  
HETATM   50  C35 UNL     1     -10.136   2.687  -0.917  1.00  0.00           C  
HETATM   51  O16 UNL     1      -9.684   3.409   0.187  1.00  0.00           O  
HETATM   52  C36 UNL     1      -9.715  -2.236  -0.270  1.00  0.00           C  
HETATM   53  O17 UNL     1     -10.055  -3.548   0.138  1.00  0.00           O  
HETATM   54  C37 UNL     1      -8.507  -2.332  -1.118  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.763  -3.456  -0.721  1.00  0.00           O  
HETATM   56  C38 UNL     1      -7.687  -1.097  -1.190  1.00  0.00           C  
HETATM   57  O19 UNL     1      -8.082  -0.184  -2.157  1.00  0.00           O  
HETATM   58  H1  UNL     1       6.335   2.191   3.343  1.00  0.00           H  
HETATM   59  H2  UNL     1       7.955   1.700   3.981  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.473   0.929   4.640  1.00  0.00           H  
HETATM   61  H4  UNL     1       8.129  -0.758   1.115  1.00  0.00           H  
HETATM   62  H5  UNL     1       9.601   0.595   3.327  1.00  0.00           H  
HETATM   63  H6  UNL     1      10.326  -1.126   0.757  1.00  0.00           H  
HETATM   64  H7  UNL     1      13.228  -0.112   3.623  1.00  0.00           H  
HETATM   65  H8  UNL     1      12.227   1.271   3.037  1.00  0.00           H  
HETATM   66  H9  UNL     1      11.424   0.024   3.995  1.00  0.00           H  
HETATM   67  H10 UNL     1      14.151  -2.236  -1.181  1.00  0.00           H  
HETATM   68  H11 UNL     1      12.456  -0.285  -3.868  1.00  0.00           H  
HETATM   69  H12 UNL     1      13.274   1.870  -2.995  1.00  0.00           H  
HETATM   70  H13 UNL     1      11.482   1.800  -3.024  1.00  0.00           H  
HETATM   71  H14 UNL     1      13.332   1.576  -0.813  1.00  0.00           H  
HETATM   72  H15 UNL     1      10.691  -0.297  -1.372  1.00  0.00           H  
HETATM   73  H16 UNL     1       9.685   0.739  -2.855  1.00  0.00           H  
HETATM   74  H17 UNL     1      10.125  -2.573  -1.992  1.00  0.00           H  
HETATM   75  H18 UNL     1       9.953  -2.896  -4.076  1.00  0.00           H  
HETATM   76  H19 UNL     1      12.046  -3.665  -1.541  1.00  0.00           H  
HETATM   77  H20 UNL     1      12.238  -3.725  -3.815  1.00  0.00           H  
HETATM   78  H21 UNL     1       5.874  -0.752   1.269  1.00  0.00           H  
HETATM   79  H22 UNL     1       4.477   1.306   3.189  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.612  -0.742   1.156  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.819   1.317   2.802  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.936  -2.001   1.331  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.139  -0.976  -0.138  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.560  -1.732   0.142  1.00  0.00           H  
HETATM   85  H28 UNL     1      -0.443   1.332   2.265  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.160  -1.138   0.653  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.830   1.259   1.873  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.694  -1.361  -0.691  1.00  0.00           H  
HETATM   89  H32 UNL     1      -4.296  -2.034  -0.299  1.00  0.00           H  
HETATM   90  H33 UNL     1      -2.878  -2.306   0.836  1.00  0.00           H  
HETATM   91  H34 UNL     1      -7.804   0.542   0.298  1.00  0.00           H  
HETATM   92  H35 UNL     1      -9.743  -2.142   1.882  1.00  0.00           H  
HETATM   93  H36 UNL     1     -11.295  -0.574   1.187  1.00  0.00           H  
HETATM   94  H37 UNL     1      -9.950   0.461   1.823  1.00  0.00           H  
HETATM   95  H38 UNL     1     -11.509   1.730   0.417  1.00  0.00           H  
HETATM   96  H39 UNL     1     -13.312   1.728  -0.333  1.00  0.00           H  
HETATM   97  H40 UNL     1     -14.138   0.306  -2.242  1.00  0.00           H  
HETATM   98  H41 UNL     1     -14.910   1.886  -2.310  1.00  0.00           H  
HETATM   99  H42 UNL     1     -12.581   1.044  -3.729  1.00  0.00           H  
HETATM  100  H43 UNL     1     -12.866   3.875  -0.627  1.00  0.00           H  
HETATM  101  H44 UNL     1     -13.919   4.435  -2.340  1.00  0.00           H  
HETATM  102  H45 UNL     1     -10.839   3.327  -2.887  1.00  0.00           H  
HETATM  103  H46 UNL     1     -10.056   5.151  -2.244  1.00  0.00           H  
HETATM  104  H47 UNL     1      -9.233   2.370  -1.539  1.00  0.00           H  
HETATM  105  H48 UNL     1     -10.303   3.392   0.936  1.00  0.00           H  
HETATM  106  H49 UNL     1     -10.593  -1.827  -0.771  1.00  0.00           H  
HETATM  107  H50 UNL     1      -9.245  -4.115   0.257  1.00  0.00           H  
HETATM  108  H51 UNL     1      -8.824  -2.571  -2.177  1.00  0.00           H  
HETATM  109  H52 UNL     1      -6.828  -3.275  -0.969  1.00  0.00           H  
HETATM  110  H53 UNL     1      -6.639  -1.424  -1.587  1.00  0.00           H  
HETATM  111  H54 UNL     1      -7.404   0.001  -2.843  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   22   22
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6    6   63
CONECT    6    7    8
CONECT    7   64   65   66
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   67
CONECT   12   13
CONECT   13   14   16   68
CONECT   14   15   69   70
CONECT   15   71
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76
CONECT   21   77
CONECT   22   23   78
CONECT   23   24   24   79
CONECT   24   25   80
CONECT   25   26   26   81
CONECT   26   27   28
CONECT   27   82   83   84
CONECT   28   29   29   85
CONECT   29   30   86
CONECT   30   31   31   87
CONECT   31   32   33
CONECT   32   88   89   90
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   56   91
CONECT   37   38
CONECT   38   39   52   92
CONECT   39   40   93   94
CONECT   40   41
CONECT   41   42   50   95
CONECT   42   43
CONECT   43   44   46   96
CONECT   44   45   97   98
CONECT   45   99
CONECT   46   47   48  100
CONECT   47  101
CONECT   48   49   50  102
CONECT   49  103
CONECT   50   51  104
CONECT   51  105
CONECT   52   53   54  106
CONECT   53  107
CONECT   54   55   56  108
CONECT   55  109
CONECT   56   57  110
CONECT   57  111
END

HMDB0002376
     RDKit          3D
Tricrocin
111113  0  0  0  0  0  0  0  0999 V2000
    6.9521    1.3428    3.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    0.3529    2.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161   -0.1507    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4496    0.0177    2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387   -0.5718    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252   -0.5258    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    0.1602    3.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -1.0236    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0230   -1.1265    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4547   -1.3604   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1322   -1.8422   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4694   -0.7008   -2.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817   -0.1270   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4045    1.3861   -2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147    1.6724   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391   -0.6521   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -0.0727   -3.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -2.1284   -2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749   -2.3781   -3.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -2.7772   -2.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9536   -3.2314   -3.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    0.0010    2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.5306    2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0701    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    0.5139    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.1243    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.2411    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.3982    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.2135    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.3394    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.3132    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -1.6091    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.1409    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    1.3188    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -0.5246    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4462   -0.5248    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857   -1.2865    1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3881   -1.4800    1.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2431   -0.2416    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0881    0.3618   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714    1.4745   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7844    1.0510   -1.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9283    1.8620   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9232    1.4133   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4066    1.5962   -3.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5085    3.3190   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2388    3.7864   -2.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0560    3.4935   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7720    4.8685   -1.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1356    2.6865   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838    3.4087    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7152   -2.2364   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0551   -3.5480    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5073   -2.3317   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7634   -3.4560   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872   -1.0972   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -0.1841   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345    2.1914    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    1.6996    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.9290    4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289   -0.7581    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6009    0.5948    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258   -1.1255    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282   -0.1120    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    1.2712    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4235    0.0236    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1507   -2.2363   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4562   -0.2847   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2740    1.8698   -2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4818    1.8004   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    1.5759   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.2969   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    0.7388   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -2.5733   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -2.8960   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -3.6654   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385   -3.7251   -3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -0.7516    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.3063    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.7425    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.3171    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.0014    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.9759   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -1.7320    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3322    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.1385    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.2592    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.3606   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -2.0341   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -2.3058    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8041    0.5417    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7425   -2.1420    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2952   -0.5737    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9503    0.4613    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5090    1.7297    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3121    1.7280   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1378    0.3060   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9102    1.8865   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5810    1.0444   -3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8663    3.8749   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9189    4.4351   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8391    3.3274   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564    5.1506   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2332    2.3700   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3028    3.3915    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5932   -1.8273   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2446   -4.1151    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8244   -2.5705   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8280   -3.2745   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -1.4239   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4036    0.0012   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
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  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  2  0
 22 23  1  0
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  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  4 62  1  0
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  7 65  1  0
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 46100  1  0
 47101  1  0
 48102  1  0
 49103  1  0
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 51105  1  0
 52106  1  0
 53107  1  0
 54108  1  0
 55109  1  0
 56110  1  0
 57111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Crocetin-(beta-D-gentiobiosyl)-(beta-D-glucosyl)-ester	HMDB
Crocetin-(beta-delta-gentiobiosyl)-(beta-delta-glucosyl)-ester	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	HMDB

Chemical Formula

C₃₈H₅₄O₁₉

Average Molecular Weight

814.824

Monoisotopic Molecular Weight

814.325929546

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

CAS Registry Number

55750-84-0

SMILES

C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23?,24+,25-,26?,27?,28+,29?,30?,31-,32?,33?,36-,37?,38?/m1/s1

InChI Key

CZSBHMFVVLYIQQ-AUXQCMSZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002376)
Membrane (HMDB: HMDB0002376)

Saffron (FooDB: FOOD00063)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	346.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	0.75	ALOGPS
logP	-1.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	201.07 m³·mol⁻¹	ChemAxon
Polarizability	84.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	278.03	30932474
DeepCCS	[M-H]-	276.134	30932474
DeepCCS	[M-2H]-	310.069	30932474
DeepCCS	[M+Na]+	284.089	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	276.1	32859911
AllCCS	[M+Na]+	276.2	32859911
AllCCS	[M-H]-	278.4	32859911
AllCCS	[M+Na-2H]-	284.4	32859911
AllCCS	[M+HCOO]-	291.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricrocin	C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	7263.1	Standard polar	33892256
Tricrocin	C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5796.7	Standard non polar	33892256
Tricrocin	C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6417.3	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 - Tricrocin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricrocin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	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 - Tricrocin 10V, Positive-QTOF	splash10-03ms-0309606310-ac73a7bee1b2572f86da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 20V, Positive-QTOF	splash10-03ki-0347905100-1ab4b204006078e4e615	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 40V, Positive-QTOF	splash10-020s-1879302300-553c99da3ff6429ef521	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 10V, Negative-QTOF	splash10-0h3b-0428839750-a0b5c17e640b882756f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 20V, Negative-QTOF	splash10-01vk-4615505900-f09bfc9cb493c5612f68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 40V, Negative-QTOF	splash10-0473-6924311400-d6d910503c1c4406a148	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 10V, Negative-QTOF	splash10-03di-0809007160-a2101d4fdedb8623eec3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 20V, Negative-QTOF	splash10-0pb9-2200019510-c7f88bae06d636ecf5b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 40V, Negative-QTOF	splash10-0a4i-2011029000-6208f8917829fd03eb1b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 10V, Positive-QTOF	splash10-00kk-0615319230-ac2757ba82ad761625e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 20V, Positive-QTOF	splash10-03y0-0887119010-42bea49d9aa5724b60cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricrocin 40V, Positive-QTOF	splash10-001i-3950013000-343d647b9e05dff1e3e9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018634

KNApSAcK ID

C00045803

Chemspider ID

17216203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ochiai T, Shimeno H, Mishima K, Iwasaki K, Fujiwara M, Tanaka H, Shoyama Y, Toda A, Eyanagi R, Soeda S: Protective effects of carotenoids from saffron on neuronal injury in vitro and in vivo. Biochim Biophys Acta. 2007 Apr;1770(4):578-84. Epub 2006 Dec 5. [PubMed:17215084 ]
Carmona M, Zalacain A, Sanchez AM, Novella JL, Alonso GL: Crocetin esters, picrocrocin and its related compounds present in Crocus sativus stigmas and Gardenia jasminoides fruits. Tentative identification of seven new compounds by LC-ESI-MS. J Agric Food Chem. 2006 Feb 8;54(3):973-9. [PubMed:16448211 ]

Showing metabocard for Tricrocin (HMDB0002376)

MOL for HMDB0002376 (Tricrocin)

3D MOL for HMDB0002376 (Tricrocin)

3D SDF for HMDB0002376 (Tricrocin)

3D-SDF for HMDB0002376 (Tricrocin)

PDB for HMDB0002376 (Tricrocin)

3D PDB for HMDB0002376 (Tricrocin)

SMILES for HMDB0002376 (Tricrocin)

INCHI for HMDB0002376 (Tricrocin)

Structure for HMDB0002376 (Tricrocin)

3D Structure for HMDB0002376 (Tricrocin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra