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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:43 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036300

Secondary Accession Numbers

HMDB36300

Metabolite Identification

Common Name

Cyclopassifloside VII

Description

Cyclopassifloside VII belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Cyclopassifloside VII 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 02241210492D          

 50 55  0  0  0  0            999 V2000
   -3.2473    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    4.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    4.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -4.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -2.5901    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 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  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 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  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
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0036300
     RDKit          3D
Cyclopassifloside VII
112117  0  0  0  0  0  0  0  0999 V2000
   -8.5004   -0.2732   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3809    1.1250   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5828    1.8738   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.7816   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    1.8488    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728    3.3096   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    3.8870   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    1.3781   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.1295   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.5643   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -0.9573    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.8825   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.0158    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.3841    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    1.5583    2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5480    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1616    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.3926    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.2407    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.6782    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    0.3166   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0336   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.5561   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.7795   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.5637   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.0294   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -0.2129   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.7085   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.7473    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171    2.6459   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.9440    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    4.4645    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193    2.0024    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241    1.4981    1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.8069   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349    0.1097   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -0.0953   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -0.9602   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -2.8340   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9010   -1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.2312    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -3.2472    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -4.4466    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -2.0545   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.2803   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.6853    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -2.5065    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.0697    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.7497    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.1315    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5675   -0.6323   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -0.2868    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9394   -1.0021   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5672    1.1370   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0029    2.6164   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284    2.1748    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090    1.0822   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    2.5169    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    3.4037   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    3.7385   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0597    4.3184    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    1.5861   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.2996   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.6781   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    0.2344   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.8083    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.2097    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -1.5457    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1922   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.0643   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    2.2183    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    2.5198    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    2.3546    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.7706   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2836    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.8480    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.4253    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.0311   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.5891    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.7166    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.4704   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    1.0840   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.8994    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -2.7227   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.8849   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.8840   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.0664   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.8830   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    3.6914    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    4.6296    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    4.8745    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    2.6807    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    0.6132    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    1.1169   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -0.8496   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.6550    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.7178   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6934   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -4.5749   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.6298    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -4.2840    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -3.1310    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -5.1832    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.3346   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -1.6311   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.5063    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -3.5948    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.8337    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -1.9055   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -1.0639    3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -2.2393    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.5826    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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M  END


  Mrv0541 02241210492D          

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  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
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 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036300

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

> <INCHI_KEY>
MOYBUGGNPKXCHY-UHFFFAOYSA-N

> <FORMULA>
C37H62O13

> <MOLECULAR_WEIGHT>
714.8804

> <EXACT_MASS>
714.41904207

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86255159820062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.1622058269999997

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061281423007511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178556722361039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593239566216

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
177.83070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036300
     RDKit          3D
Cyclopassifloside VII
112117  0  0  0  0  0  0  0  0999 V2000
   -8.5004   -0.2732   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3809    1.1250   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5828    1.8738   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.7816   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    1.8488    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728    3.3096   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    3.8870   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    1.3781   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.1295   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.5643   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -0.9573    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.8825   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.0158    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.3841    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    1.5583    2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5480    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1616    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.3926    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.2407    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.6782    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    0.3166   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0336   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.5561   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.7795   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.5637   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.0294   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -0.2129   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.7085   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.7473    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171    2.6459   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.9440    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    4.4645    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193    2.0024    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241    1.4981    1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.8069   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349    0.1097   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -0.0953   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -0.9602   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -2.8340   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9010   -1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.2312    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -3.2472    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -4.4466    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -2.0545   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.2803   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.6853    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -2.5065    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.0697    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.7497    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.1315    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5675   -0.6323   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9394   -1.0021   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5672    1.1370   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0029    2.6164   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284    2.1748    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090    1.0822   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    2.5169    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    3.4037   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    3.7385   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0597    4.3184    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    1.5861   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.2996   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.6781   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    0.2344   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.8083    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.2097    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -1.5457    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1922   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.0643   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    2.2183    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    2.5198    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    2.3546    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.7706   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2836    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.8480    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.4253    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.0311   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.5891    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.7166    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.4704   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2824   -0.8994    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -2.7227   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.8849   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.8840   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.0664   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.8830   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    3.6914    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    4.6296    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    4.8745    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    2.6807    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    0.6132    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    1.1169   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -0.8496   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.6550    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.7178   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6934   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -4.5749   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.6298    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -4.2840    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -3.1310    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -5.1832    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.3346   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -1.6311   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.5063    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -3.5948    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.8337    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -1.9055   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -1.0639    3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -2.2393    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.5826    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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      -6.062   1.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.062   0.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.728  -0.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.397   0.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.397   1.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.728   2.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.064  -0.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.734   0.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.734   1.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.064   2.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.595   2.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.595   3.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.734   4.763   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.064   3.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.051   1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.948   3.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.051   4.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.051   6.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.715   6.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.387   6.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.723   6.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.059   6.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.395   6.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.731   6.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.395   4.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.288   8.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.830   8.116   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.059   9.451   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.051   7.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.595   5.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.489   3.232   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.595   0.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.397   3.232   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.728   3.997   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.398  -0.617   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.499  -1.953   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.958  -1.953   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.728  -3.288   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.416  -1.953   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.728  -4.830   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.059  -5.603   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.059  -7.142   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.728  -7.910   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.400  -7.142   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.400  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.395  -7.913   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.731  -7.142   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.728  -9.451   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.064  -7.913   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.064  -4.835   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   33                                             
CONECT    6    1    5   34                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   27                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   22   28                                                       
CONECT   28   27                                                            
CONECT   29   18                                                            
CONECT   30   12                                                            
CONECT   31   16                                                            
CONECT   32   11                                                            
CONECT   33    5   10                                                       
CONECT   34    6                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3   38   39                                                  
CONECT   38   37   40                                                       
CONECT   39   37                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   40   44   50                                                  
CONECT   46   42   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0036300
HETATM    1  C1  UNL     1      -8.500  -0.273  -0.510  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.381   1.125  -1.057  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.583   1.874  -0.488  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.121   1.782  -0.674  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.046   1.849   0.733  1.00  0.00           O  
HETATM    6  C5  UNL     1      -7.273   3.310  -1.030  1.00  0.00           C  
HETATM    7  O2  UNL     1      -8.337   3.887  -0.435  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.866   1.378  -1.314  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.174   0.130  -1.308  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.546  -0.564  -0.156  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.464  -0.957   0.965  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.244  -1.883  -0.735  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.257   0.016   0.295  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.165   1.384   0.801  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.611   1.558   2.110  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.622   1.548   0.762  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.121   0.162   1.201  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.561   0.393   2.568  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.085  -0.241   0.191  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.109   0.678   0.323  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.136   0.317  -0.754  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.657  -1.034  -0.414  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.644  -1.556  -1.461  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.961  -1.779  -2.778  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.744  -0.564  -1.677  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.915  -0.029  -2.794  1.00  0.00           O  
HETATM   27  O6  UNL     1       5.604  -0.213  -0.641  1.00  0.00           O  
HETATM   28  C22 UNL     1       6.667   0.708  -0.765  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.593   1.747   0.129  1.00  0.00           O  
HETATM   30  C23 UNL     1       7.617   2.646  -0.152  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.369   3.944   0.589  1.00  0.00           C  
HETATM   32  O8  UNL     1       6.164   4.465   0.172  1.00  0.00           O  
HETATM   33  C25 UNL     1       8.919   2.002   0.285  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.724   1.498   1.574  1.00  0.00           O  
HETATM   35  C26 UNL     1       9.160   0.807  -0.625  1.00  0.00           C  
HETATM   36  O10 UNL     1      10.235   0.110  -0.066  1.00  0.00           O  
HETATM   37  C27 UNL     1       7.949  -0.095  -0.613  1.00  0.00           C  
HETATM   38  O11 UNL     1       8.054  -0.960  -1.698  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.249  -2.834  -0.918  1.00  0.00           C  
HETATM   40  O12 UNL     1       4.071  -3.901  -1.798  1.00  0.00           O  
HETATM   41  C29 UNL     1       3.734  -3.231   0.426  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.243  -3.247   0.520  1.00  0.00           C  
HETATM   43  O13 UNL     1       1.668  -4.447   0.114  1.00  0.00           O  
HETATM   44  C31 UNL     1       1.623  -2.055  -0.186  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.588  -2.280  -1.204  1.00  0.00           C  
HETATM   46  C33 UNL     1       0.296  -1.685   0.210  1.00  0.00           C  
HETATM   47  C34 UNL     1      -0.675  -2.506   0.976  1.00  0.00           C  
HETATM   48  C35 UNL     1      -2.052  -2.070   0.457  1.00  0.00           C  
HETATM   49  C36 UNL     1      -2.350  -0.750   1.177  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.794  -1.131   2.533  1.00  0.00           C  
HETATM   51  H1  UNL     1      -9.567  -0.632  -0.552  1.00  0.00           H  
HETATM   52  H2  UNL     1      -8.259  -0.287   0.573  1.00  0.00           H  
HETATM   53  H3  UNL     1      -7.939  -1.002  -1.119  1.00  0.00           H  
HETATM   54  H4  UNL     1      -8.567   1.137  -2.166  1.00  0.00           H  
HETATM   55  H5  UNL     1     -10.003   2.616  -1.183  1.00  0.00           H  
HETATM   56  H6  UNL     1      -9.428   2.175   0.542  1.00  0.00           H  
HETATM   57  H7  UNL     1     -10.409   1.082  -0.422  1.00  0.00           H  
HETATM   58  H8  UNL     1      -6.364   2.517   0.990  1.00  0.00           H  
HETATM   59  H9  UNL     1      -7.209   3.404  -2.134  1.00  0.00           H  
HETATM   60  H10 UNL     1      -6.334   3.739  -0.625  1.00  0.00           H  
HETATM   61  H11 UNL     1      -8.060   4.318   0.414  1.00  0.00           H  
HETATM   62  H12 UNL     1      -6.111   1.586  -2.475  1.00  0.00           H  
HETATM   63  H13 UNL     1      -5.173   2.300  -1.206  1.00  0.00           H  
HETATM   64  H14 UNL     1      -5.739  -0.678  -1.930  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.265   0.234  -2.049  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.967  -1.808   1.551  1.00  0.00           H  
HETATM   67  H17 UNL     1      -5.750  -0.210   1.671  1.00  0.00           H  
HETATM   68  H18 UNL     1      -6.296  -1.546   0.475  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.041  -2.192  -1.187  1.00  0.00           H  
HETATM   70  H20 UNL     1      -2.642   0.064  -0.709  1.00  0.00           H  
HETATM   71  H21 UNL     1      -3.524   2.218   0.224  1.00  0.00           H  
HETATM   72  H22 UNL     1      -3.474   2.520   2.365  1.00  0.00           H  
HETATM   73  H23 UNL     1      -1.293   2.355   1.414  1.00  0.00           H  
HETATM   74  H24 UNL     1      -1.339   1.771  -0.282  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.150   1.284   2.472  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.375   0.848   3.187  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.019  -0.425   3.027  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.519  -0.031  -0.811  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.637   0.589   1.275  1.00  0.00           H  
HETATM   80  H30 UNL     1       0.790   1.717   0.105  1.00  0.00           H  
HETATM   81  H31 UNL     1       1.751   0.470  -1.756  1.00  0.00           H  
HETATM   82  H32 UNL     1       2.952   1.084  -0.619  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.282  -0.899   0.518  1.00  0.00           H  
HETATM   84  H34 UNL     1       2.379  -2.723  -2.827  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.797  -1.885  -3.534  1.00  0.00           H  
HETATM   86  H36 UNL     1       2.421  -0.884  -3.081  1.00  0.00           H  
HETATM   87  H37 UNL     1       6.655   1.066  -1.816  1.00  0.00           H  
HETATM   88  H38 UNL     1       7.691   2.883  -1.224  1.00  0.00           H  
HETATM   89  H39 UNL     1       7.327   3.691   1.666  1.00  0.00           H  
HETATM   90  H40 UNL     1       8.198   4.630   0.336  1.00  0.00           H  
HETATM   91  H41 UNL     1       5.656   4.875   0.924  1.00  0.00           H  
HETATM   92  H42 UNL     1       9.785   2.681   0.218  1.00  0.00           H  
HETATM   93  H43 UNL     1       9.173   0.613   1.691  1.00  0.00           H  
HETATM   94  H44 UNL     1       9.439   1.117  -1.644  1.00  0.00           H  
HETATM   95  H45 UNL     1      10.257  -0.850  -0.368  1.00  0.00           H  
HETATM   96  H46 UNL     1       7.901  -0.655   0.343  1.00  0.00           H  
HETATM   97  H47 UNL     1       8.691  -1.718  -1.501  1.00  0.00           H  
HETATM   98  H48 UNL     1       5.343  -2.693  -0.831  1.00  0.00           H  
HETATM   99  H49 UNL     1       4.794  -4.575  -1.730  1.00  0.00           H  
HETATM  100  H50 UNL     1       4.140  -2.630   1.256  1.00  0.00           H  
HETATM  101  H51 UNL     1       4.082  -4.284   0.624  1.00  0.00           H  
HETATM  102  H52 UNL     1       1.971  -3.131   1.601  1.00  0.00           H  
HETATM  103  H53 UNL     1       2.294  -5.183   0.253  1.00  0.00           H  
HETATM  104  H54 UNL     1       0.308  -3.335  -1.373  1.00  0.00           H  
HETATM  105  H55 UNL     1       0.387  -1.631  -2.054  1.00  0.00           H  
HETATM  106  H56 UNL     1      -0.599  -2.506   2.055  1.00  0.00           H  
HETATM  107  H57 UNL     1      -0.618  -3.595   0.671  1.00  0.00           H  
HETATM  108  H58 UNL     1      -2.759  -2.834   0.769  1.00  0.00           H  
HETATM  109  H59 UNL     1      -1.955  -1.905  -0.633  1.00  0.00           H  
HETATM  110  H60 UNL     1      -1.890  -1.064   3.232  1.00  0.00           H  
HETATM  111  H61 UNL     1      -3.019  -2.239   2.657  1.00  0.00           H  
HETATM  112  H62 UNL     1      -3.609  -0.583   2.988  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4   54
CONECT    3   55   56   57
CONECT    4    5    6    8
CONECT    5   58
CONECT    6    7   59   60
CONECT    7   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   12   13
CONECT   11   66   67   68
CONECT   12   69
CONECT   13   14   49   70
CONECT   14   15   16   71
CONECT   15   72
CONECT   16   17   73   74
CONECT   17   18   19   49
CONECT   18   75   76   77
CONECT   19   20   46   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   44   83
CONECT   23   24   25   39
CONECT   24   84   85   86
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   37   87
CONECT   29   30
CONECT   30   31   33   88
CONECT   31   32   89   90
CONECT   32   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36   37   94
CONECT   36   95
CONECT   37   38   96
CONECT   38   97
CONECT   39   40   41   98
CONECT   40   99
CONECT   41   42  100  101
CONECT   42   43   44  102
CONECT   43  103
CONECT   44   45   46
CONECT   45   46  104  105
CONECT   46   47
CONECT   47   48  106  107
CONECT   48   49  108  109
CONECT   49   50
CONECT   50  110  111  112
END

HMDB0036300
     RDKit          3D
Cyclopassifloside VII
112117  0  0  0  0  0  0  0  0999 V2000
   -8.5004   -0.2732   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3809    1.1250   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5828    1.8738   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.7816   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    1.8488    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728    3.3096   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    3.8870   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655    1.3781   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743    0.1295   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.5643   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -0.9573    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.8825   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.0158    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.3841    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    1.5583    2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5480    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1616    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.3926    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.2407    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.6782    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    0.3166   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.0336   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.5561   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -1.7795   -2.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -0.5637   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.0294   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -0.2129   -0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.7085   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.7473    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171    2.6459   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    3.9440    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    4.4645    0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193    2.0024    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241    1.4981    1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.8069   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349    0.1097   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -0.0953   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -0.9602   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -2.8340   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.9010   -1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -3.2312    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -3.2472    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -4.4466    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -2.0545   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.2803   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.6853    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -2.5065    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.0697    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.7497    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.1315    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5675   -0.6323   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594   -0.2868    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9394   -1.0021   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5672    1.1370   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0029    2.6164   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4284    2.1748    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090    1.0822   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    2.5169    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093    3.4037   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3337    3.7385   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0597    4.3184    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111    1.5861   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.2996   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.6781   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    0.2344   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.8083    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.2097    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -1.5457    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1922   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.0643   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    2.2183    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    2.5198    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    2.3546    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.7706   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    1.2836    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.8480    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.4253    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.0311   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    0.5891    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.7166    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.4704   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    1.0840   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.8994    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -2.7227   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.8849   -3.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -0.8840   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    1.0664   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.8830   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    3.6914    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    4.6296    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    4.8745    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    2.6807    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1731    0.6132    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    1.1169   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -0.8496   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.6550    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -1.7178   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6934   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -4.5749   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.6298    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -4.2840    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -3.1310    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -5.1832    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.3346   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -1.6311   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -2.5063    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -3.5948    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.8337    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -1.9055   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -1.0639    3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -2.2393    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.5826    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 27 28  1  0
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 29 30  1  0
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 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 23 39  1  0
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 49 13  1  0
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 44 22  1  0
 37 28  1  0
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  1 51  1  0
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 35 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
 48109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₇H₆₂O₁₃

Average Molecular Weight

714.8804

Monoisotopic Molecular Weight

714.41904207

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

301540-80-7

SMILES

CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

InChI Key

MOYBUGGNPKXCHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036300)
Cell membrane (HMDB: HMDB0036300)

Cellular substructure

Extracellular (HMDB: HMDB0036300)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036300)

Source

Endogenous

Endogenous (HMDB: HMDB0036300)

Plant

Plant (HMDB: HMDB0036300)

Animal

Animal (HMDB: HMDB0036300)

Exogenous

Food

Food (HMDB: HMDB0036300)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036300)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036300)

Cellular process

Cell signaling (HMDB: HMDB0036300)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036300)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036300)

Nutrient

Nutrient (HMDB: HMDB0036300)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036300)

Emulsifier (HMDB: HMDB0036300)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	163 - 165 °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	0.84 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-1.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	237.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.83 m³·mol⁻¹	ChemAxon
Polarizability	77.86 Å³	ChemAxon
Number of Rings	6	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]+	258.044	31661259
DarkChem	[M-H]-	244.488	31661259
DeepCCS	[M-2H]-	297.899	30932474
DeepCCS	[M+Na]+	272.516	30932474
AllCCS	[M+H]+	253.3	32859911
AllCCS	[M+H-H2O]+	252.9	32859911
AllCCS	[M+NH4]+	253.5	32859911
AllCCS	[M+Na]+	253.6	32859911
AllCCS	[M-H]-	246.3	32859911
AllCCS	[M+Na-2H]-	251.3	32859911
AllCCS	[M+HCOO]-	256.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloside VII	CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	3476.1	Standard polar	33892256
Cyclopassifloside VII	CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5032.6	Standard non polar	33892256
Cyclopassifloside VII	CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5686.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VII GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	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 - Cyclopassifloside VII 10V, Positive-QTOF	splash10-002s-0200098000-4d7e6443a8ea434d69cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 20V, Positive-QTOF	splash10-002s-3200094000-b74920057c4fb76942a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 40V, Positive-QTOF	splash10-000i-2400493000-bba3268446efb47ac151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 10V, Negative-QTOF	splash10-01qa-0100097300-f522fbd0f3cc47235357	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 20V, Negative-QTOF	splash10-0h3s-2300095000-2dff8c187cd1a805ed11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 40V, Negative-QTOF	splash10-0zfu-8301191000-378cfc4940f48aa0923d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 10V, Negative-QTOF	splash10-0j59-2200098800-9bf41bee7afadd8494ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 20V, Negative-QTOF	splash10-016r-2300029100-96b34b869bd414c6a175	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 40V, Negative-QTOF	splash10-0aov-9400088000-54da48f18fafd6573347	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 10V, Positive-QTOF	splash10-004j-0000019000-7343b2e78a4f391d0ffb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 20V, Positive-QTOF	splash10-004i-2200029000-2343a24ccfa6dc5c1332	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VII 40V, Positive-QTOF	splash10-000f-9201320000-427c7490a8d33dc0dfef	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015168

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

73801616

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 Cyclopassifloside VII (HMDB0036300)

MOL for HMDB0036300 (Cyclopassifloside VII)

3D MOL for HMDB0036300 (Cyclopassifloside VII)

3D SDF for HMDB0036300 (Cyclopassifloside VII)

3D-SDF for HMDB0036300 (Cyclopassifloside VII)

PDB for HMDB0036300 (Cyclopassifloside VII)

3D PDB for HMDB0036300 (Cyclopassifloside VII)

SMILES for HMDB0036300 (Cyclopassifloside VII)

INCHI for HMDB0036300 (Cyclopassifloside VII)

Structure for HMDB0036300 (Cyclopassifloside VII)

3D Structure for HMDB0036300 (Cyclopassifloside VII)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra