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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:50 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0034994

Secondary Accession Numbers

HMDB34994

Metabolite Identification

Common Name

Chikusetsusaponin Ia

Description

Chikusetsusaponin Ia, also known as ginsenoside-RG(1) or sanchinoside C(1), belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Chikusetsusaponin Ia 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 02241219462D          

 53 58  0  0  0  0            999 V2000
    3.8943    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    3.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 48  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0034994
     RDKit          3D
Chikusetsusaponin Ia
123128  0  0  0  0  0  0  0  0999 V2000
    7.9994    3.2184   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    3.6565    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    4.7846    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    3.1311    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    1.9954    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.8037    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -0.3685    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -1.4520    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.0164    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.8397    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.2020   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.9726   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.0188   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.1030   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.5646    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.6424    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.7845    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.3226    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.0433    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.0516    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -1.4859    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3095    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.2483   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.0774   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.7685   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -1.1783   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0703   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -0.4521    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.6465    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.0556    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5853    2.0631    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    3.2322   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3093    3.8201   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443    4.0044   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657    4.9459    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583    2.7258    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2608    2.4439    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0167    1.6298    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2190    1.1728   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -1.7055    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580   -2.6719    1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462   -2.2602   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.8273   -1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -2.0458   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.4661   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9419   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.3447   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.3156   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0457   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1901   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5407   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.6137   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -3.1291   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    3.5420   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    2.0948   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    3.6439   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    5.4638   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.3788    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897    4.3961    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    3.5026    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    2.3943    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    1.8085    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758    1.1782    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742    0.5109    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -2.4192    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2927   -1.2138    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -1.6171    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.5994    4.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.0250    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.3487   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -1.9062    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.1176   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -2.9043   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    0.6831   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -0.3924   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.7873   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.3120    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.9230    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.3590    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4986    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.0769    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.7450    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.5753    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.7586    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.5096    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.9928    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    0.8504   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.5359    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.0808   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -1.5928    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -1.7253    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -0.6949    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    1.4724    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621    0.2952    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.2710    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556    4.8455   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5281    3.3223   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3337    4.4011   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1467    4.5104    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609    2.8228    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6065    1.6031    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779    0.7358    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510    0.2348   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -1.4454    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -3.5739    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6420   -3.3756   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523   -1.0993   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -3.0366   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.5036   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.5727   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241219462D          

 53 58  0  0  0  0            999 V2000
    3.8943    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034994

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3

> <INCHI_KEY>
DGSOBIYFLJXVQZ-UHFFFAOYSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.9873

> <EXACT_MASS>
754.486727704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
85.75061772995087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.620601455666664

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459332962374777

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926994853115339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8388984516715547

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
196.10000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034994
     RDKit          3D
Chikusetsusaponin Ia
123128  0  0  0  0  0  0  0  0999 V2000
    7.9994    3.2184   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    3.6565    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    4.7846    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    3.1311    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    1.9954    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.8037    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -0.3685    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -1.4520    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.0164    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.8397    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.2020   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.9726   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.0188   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.1030   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.5646    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.6424    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.7845    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.3226    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.0433    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.0516    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -1.4859    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3095    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.2483   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.0774   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.7685   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -1.1783   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0703   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -0.4521    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.6465    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5853    2.0631    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    3.2322   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3093    3.8201   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443    4.0044   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657    4.9459    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583    2.7258    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2608    2.4439    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2190    1.1728   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -1.7055    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580   -2.6719    1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462   -2.2602   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.8273   -1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -2.0458   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.4661   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9419   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.3447   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.3156   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0457   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1901   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5407   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.6137   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -3.1291   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    3.5420   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    2.0948   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    3.6439   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    5.4638   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3302   -1.7450    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.5753    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4858    0.8504   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.5359    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.0808   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -1.5928    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -1.7253    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -0.6949    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    1.4724    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621    0.2952    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.2710    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556    4.8455   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5281    3.3223   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3337    4.4011   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1467    4.5104    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609    2.8228    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6065    1.6031    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779    0.7358    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510    0.2348   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -1.4454    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -3.5739    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6420   -3.3756   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523   -1.0993   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -3.0366   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.5036   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.5727   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -3.4868   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -4.0892   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.4139   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -2.0702   -3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3220   -3.0353   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.3017   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -1.8554   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -2.1608   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.5440   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -3.4112    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.4205   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -3.7340   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  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       7.269   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.872   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.960   2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.562   0.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.048   0.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.392  -4.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.622  -2.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.121  -3.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.991  -1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.085  -0.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.486  -1.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.287  -0.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.953  -1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.953  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.287  -3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.622  -4.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.287   1.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.287  -5.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.953  -5.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.620  -5.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.620  -3.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.620  -1.980   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.073   1.131   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.693   5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.181   5.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.579   7.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.286  -2.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.049  -3.520   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.049  -5.060   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.381  -5.830   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.715  -5.060   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.715  -3.520   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.047  -2.750   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.047  -1.210   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.382  -0.440   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.382   1.100   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.047   1.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.047   3.409   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.382   4.179   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.382   5.719   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.047  -7.370   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.047  -5.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.382  -5.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.382  -3.520   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.716  -2.750   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.048   4.179   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.716   3.409   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.716   1.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.048   1.100   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.716  -5.830   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.704  -7.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.286  -5.830   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.277  -7.008   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   31   41   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   33   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   39   46   48                                                  
CONECT   48   36   47   49                                                  
CONECT   49   48                                                            
CONECT   50   43                                                            
CONECT   51   52                                                            
CONECT   52   20   29   51   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0034994
HETATM    1  C1  UNL     1       7.999   3.218  -1.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.570   3.657   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.564   4.785   0.130  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.266   3.131   1.331  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.282   1.995   1.508  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.941   0.804   2.108  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.041  -0.369   2.347  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.980  -1.452   2.932  1.00  0.00           C  
HETATM    9  O1  UNL     1       6.341   0.016   3.530  1.00  0.00           O  
HETATM   10  C9  UNL     1       6.165  -0.840   1.305  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.827  -1.202  -0.038  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.636  -1.973  -0.653  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.526  -1.019  -0.411  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.636   0.103  -1.396  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.789  -0.565   1.031  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.020   0.642   1.254  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.294   1.785   0.555  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.549   0.323   1.046  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.218  -1.043   0.532  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.746  -1.052   0.242  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.084  -1.486   1.576  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.135   0.310   0.005  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.374   0.248  -0.068  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.954  -1.077  -0.409  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.145  -0.769  -1.118  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.289  -1.178  -0.494  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.110  -0.070  -0.198  1.00  0.00           O  
HETATM   28  C24 UNL     1      -6.012  -0.452   0.785  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.948   0.646   1.216  1.00  0.00           C  
HETATM   30  O5  UNL     1      -7.681   1.056   0.108  1.00  0.00           O  
HETATM   31  C26 UNL     1      -8.585   2.063   0.417  1.00  0.00           C  
HETATM   32  O6  UNL     1      -8.270   3.232  -0.235  1.00  0.00           O  
HETATM   33  C27 UNL     1      -9.309   3.820  -0.918  1.00  0.00           C  
HETATM   34  C28 UNL     1     -10.544   4.004  -0.080  1.00  0.00           C  
HETATM   35  O7  UNL     1     -10.266   4.946   0.895  1.00  0.00           O  
HETATM   36  C29 UNL     1     -10.958   2.726   0.575  1.00  0.00           C  
HETATM   37  O8  UNL     1     -12.261   2.444   0.179  1.00  0.00           O  
HETATM   38  C30 UNL     1     -10.017   1.630   0.188  1.00  0.00           C  
HETATM   39  O9  UNL     1     -10.219   1.173  -1.112  1.00  0.00           O  
HETATM   40  C31 UNL     1      -6.752  -1.706   0.442  1.00  0.00           C  
HETATM   41  O10 UNL     1      -6.658  -2.672   1.469  1.00  0.00           O  
HETATM   42  C32 UNL     1      -6.446  -2.260  -0.899  1.00  0.00           C  
HETATM   43  O11 UNL     1      -7.419  -1.827  -1.838  1.00  0.00           O  
HETATM   44  C33 UNL     1      -5.081  -2.046  -1.439  1.00  0.00           C  
HETATM   45  O12 UNL     1      -5.097  -1.466  -2.718  1.00  0.00           O  
HETATM   46  C34 UNL     1      -1.072  -1.942  -1.275  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.682  -3.345  -1.431  1.00  0.00           C  
HETATM   48  C36 UNL     1      -1.131  -1.316  -2.653  1.00  0.00           C  
HETATM   49  C37 UNL     1       0.359  -2.046  -0.797  1.00  0.00           C  
HETATM   50  C38 UNL     1       1.259  -2.190  -1.956  1.00  0.00           C  
HETATM   51  C39 UNL     1       2.598  -1.541  -1.889  1.00  0.00           C  
HETATM   52  C40 UNL     1       3.144  -1.614  -0.465  1.00  0.00           C  
HETATM   53  C41 UNL     1       3.379  -3.129  -0.304  1.00  0.00           C  
HETATM   54  H1  UNL     1       8.675   3.542  -1.977  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.032   2.095  -1.202  1.00  0.00           H  
HETATM   56  H3  UNL     1       7.014   3.644  -1.362  1.00  0.00           H  
HETATM   57  H4  UNL     1       9.272   5.464  -0.718  1.00  0.00           H  
HETATM   58  H5  UNL     1       9.502   5.379   1.061  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.590   4.396   0.034  1.00  0.00           H  
HETATM   60  H7  UNL     1       8.721   3.503   2.230  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.461   2.394   2.122  1.00  0.00           H  
HETATM   62  H9  UNL     1       6.919   1.809   0.470  1.00  0.00           H  
HETATM   63  H10 UNL     1       8.376   1.178   3.098  1.00  0.00           H  
HETATM   64  H11 UNL     1       8.874   0.511   1.561  1.00  0.00           H  
HETATM   65  H12 UNL     1       7.445  -2.419   2.959  1.00  0.00           H  
HETATM   66  H13 UNL     1       8.293  -1.214   3.956  1.00  0.00           H  
HETATM   67  H14 UNL     1       8.850  -1.617   2.240  1.00  0.00           H  
HETATM   68  H15 UNL     1       6.859   0.599   4.102  1.00  0.00           H  
HETATM   69  H16 UNL     1       6.102  -2.025   1.649  1.00  0.00           H  
HETATM   70  H17 UNL     1       7.134  -0.349  -0.617  1.00  0.00           H  
HETATM   71  H18 UNL     1       7.647  -1.906   0.060  1.00  0.00           H  
HETATM   72  H19 UNL     1       5.799  -2.118  -1.719  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.626  -2.904  -0.049  1.00  0.00           H  
HETATM   74  H21 UNL     1       5.574   0.683  -1.353  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.667  -0.392  -2.412  1.00  0.00           H  
HETATM   76  H23 UNL     1       3.765   0.787  -1.431  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.168  -1.312   1.672  1.00  0.00           H  
HETATM   78  H25 UNL     1       4.124   0.923   2.347  1.00  0.00           H  
HETATM   79  H26 UNL     1       3.518   2.359   0.390  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.971   0.499   1.964  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.154   1.077   0.314  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.330  -1.745   1.425  1.00  0.00           H  
HETATM   83  H30 UNL     1       0.899  -1.575   2.315  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.612  -0.759   1.970  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.332  -2.510   1.474  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.326   0.993   0.891  1.00  0.00           H  
HETATM   87  H34 UNL     1       0.486   0.850  -0.864  1.00  0.00           H  
HETATM   88  H35 UNL     1      -1.828   0.536   0.930  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.764   1.081  -0.735  1.00  0.00           H  
HETATM   90  H37 UNL     1      -2.305  -1.593   0.502  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.158  -1.725   0.445  1.00  0.00           H  
HETATM   92  H39 UNL     1      -5.382  -0.695   1.693  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.314   1.472   1.610  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.662   0.295   1.990  1.00  0.00           H  
HETATM   95  H42 UNL     1      -8.478   2.271   1.508  1.00  0.00           H  
HETATM   96  H43 UNL     1      -8.956   4.845  -1.215  1.00  0.00           H  
HETATM   97  H44 UNL     1      -9.528   3.322  -1.904  1.00  0.00           H  
HETATM   98  H45 UNL     1     -11.334   4.401  -0.767  1.00  0.00           H  
HETATM   99  H46 UNL     1     -10.147   4.510   1.766  1.00  0.00           H  
HETATM  100  H47 UNL     1     -10.961   2.823   1.673  1.00  0.00           H  
HETATM  101  H48 UNL     1     -12.606   1.603   0.554  1.00  0.00           H  
HETATM  102  H49 UNL     1     -10.178   0.736   0.851  1.00  0.00           H  
HETATM  103  H50 UNL     1      -9.951   0.235  -1.223  1.00  0.00           H  
HETATM  104  H51 UNL     1      -7.854  -1.445   0.440  1.00  0.00           H  
HETATM  105  H52 UNL     1      -6.675  -3.574   1.064  1.00  0.00           H  
HETATM  106  H53 UNL     1      -6.642  -3.376  -0.832  1.00  0.00           H  
HETATM  107  H54 UNL     1      -6.952  -1.099  -2.344  1.00  0.00           H  
HETATM  108  H55 UNL     1      -4.559  -3.037  -1.554  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.799  -0.504  -2.651  1.00  0.00           H  
HETATM  110  H57 UNL     1      -2.419  -3.573  -0.664  1.00  0.00           H  
HETATM  111  H58 UNL     1      -2.170  -3.487  -2.415  1.00  0.00           H  
HETATM  112  H59 UNL     1      -0.826  -4.089  -1.433  1.00  0.00           H  
HETATM  113  H60 UNL     1      -0.534  -0.414  -2.777  1.00  0.00           H  
HETATM  114  H61 UNL     1      -1.038  -2.070  -3.480  1.00  0.00           H  
HETATM  115  H62 UNL     1      -2.199  -0.941  -2.829  1.00  0.00           H  
HETATM  116  H63 UNL     1       0.322  -3.035  -0.206  1.00  0.00           H  
HETATM  117  H64 UNL     1       1.425  -3.302  -2.127  1.00  0.00           H  
HETATM  118  H65 UNL     1       0.842  -1.855  -2.936  1.00  0.00           H  
HETATM  119  H66 UNL     1       3.301  -2.161  -2.526  1.00  0.00           H  
HETATM  120  H67 UNL     1       2.635  -0.544  -2.340  1.00  0.00           H  
HETATM  121  H68 UNL     1       3.824  -3.411   0.634  1.00  0.00           H  
HETATM  122  H69 UNL     1       4.076  -3.421  -1.149  1.00  0.00           H  
HETATM  123  H70 UNL     1       2.497  -3.734  -0.467  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4    4
CONECT    3   57   58   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8    9   10
CONECT    8   65   66   67
CONECT    9   68
CONECT   10   11   15   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   15   52
CONECT   14   74   75   76
CONECT   15   16   77
CONECT   16   17   18   78
CONECT   17   79
CONECT   18   19   80   81
CONECT   19   20   52   82
CONECT   20   21   22   49
CONECT   21   83   84   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   46   90
CONECT   25   26
CONECT   26   27   44   91
CONECT   27   28
CONECT   28   29   40   92
CONECT   29   30   93   94
CONECT   30   31
CONECT   31   32   38   95
CONECT   32   33
CONECT   33   34   96   97
CONECT   34   35   36   98
CONECT   35   99
CONECT   36   37   38  100
CONECT   37  101
CONECT   38   39  102
CONECT   39  103
CONECT   40   41   42  104
CONECT   41  105
CONECT   42   43   44  106
CONECT   43  107
CONECT   44   45  108
CONECT   45  109
CONECT   46   47   48   49
CONECT   47  110  111  112
CONECT   48  113  114  115
CONECT   49   50  116
CONECT   50   51  117  118
CONECT   51   52  119  120
CONECT   52   53
CONECT   53  121  122  123
END

HMDB0034994
     RDKit          3D
Chikusetsusaponin Ia
123128  0  0  0  0  0  0  0  0999 V2000
    7.9994    3.2184   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    3.6565    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    4.7846    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657    3.1311    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    1.9954    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.8037    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -0.3685    2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -1.4520    2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.0164    3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -0.8397    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.2020   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.9726   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.0188   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.1030   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -0.5646    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.6424    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    1.7845    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.3226    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.0433    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.0516    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -1.4859    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    0.3095    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.2483   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.0774   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.7685   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -1.1783   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -0.0703   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -0.4521    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482    0.6465    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    1.0556    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5853    2.0631    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    3.2322   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3093    3.8201   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443    4.0044   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657    4.9459    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9583    2.7258    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2608    2.4439    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0167    1.6298    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2190    1.1728   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -1.7055    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580   -2.6719    1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462   -2.2602   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.8273   -1.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -2.0458   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974   -1.4661   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9419   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.3447   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.3156   -2.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0457   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1901   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5407   -1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.6137   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -3.1291   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    3.5420   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    2.0948   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139    3.6439   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    5.4638   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.3788    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897    4.3961    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    3.5026    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    2.3943    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    1.8085    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758    1.1782    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742    0.5109    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -2.4192    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2927   -1.2138    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -1.6171    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    0.5994    4.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.0250    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.3487   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -1.9062    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.1176   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -2.9043   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    0.6831   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -0.3924   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.7873   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.3120    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.9230    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.3590    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.4986    1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.0769    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -1.7450    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.5753    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.7586    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.5096    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.9928    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    0.8504   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.5359    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.0808   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -1.5928    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -1.7253    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825   -0.6949    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    1.4724    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6621    0.2952    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.2710    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556    4.8455   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5281    3.3223   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3337    4.4011   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1467    4.5104    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9609    2.8228    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6065    1.6031    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1779    0.7358    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510    0.2348   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538   -1.4454    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -3.5739    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6420   -3.3756   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9523   -1.0993   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -3.0366   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.5036   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.5727   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -3.4868   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -4.0892   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.4139   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -2.0702   -3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.9405   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -3.0353   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.3017   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -1.8554   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -2.1608   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.5440   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -3.4112    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -3.4205   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -3.7340   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ginsenoside-RG(1)	HMDB
Sanchinoside C(1)	HMDB
Sanchinoside C1	MeSH
Panaxoside RG1	MeSH
Ginsenoside RG1	MeSH

Chemical Formula

C₄₁H₇₀O₁₂

Average Molecular Weight

754.9873

Monoisotopic Molecular Weight

754.486727704

IUPAC Name

2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

59252-86-7

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3

InChI Key

DGSOBIYFLJXVQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
20-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

steroid saponin (CHEBI:81171 )
Dammarenes (C17544 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034994)
Cell membrane (HMDB: HMDB0034994)

Biofluid or Excreta

Urine (HMDB: HMDB0034994)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034994)

Cellular substructure

Extracellular (HMDB: HMDB0034994)
Membrane (HMDB: HMDB0034994)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034994)

Source

Endogenous

Endogenous (HMDB: HMDB0034994)

Plant

Plant (HMDB: HMDB0034994)

Animal

Animal (HMDB: HMDB0034994)

Exogenous

Food

Food (HMDB: HMDB0034994)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034994)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034994)

Cellular process

Cell signaling (HMDB: HMDB0034994)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034994)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034994)

Nutrient

Nutrient (HMDB: HMDB0034994)

Molecular messenger

Signaling molecule (HMDB: HMDB0034994)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034994)

Emulsifier (HMDB: HMDB0034994)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 °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	0.059 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.1 m³·mol⁻¹	ChemAxon
Polarizability	85.75 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]+	267.729	31661259
DarkChem	[M-H]-	253.662	31661259
DeepCCS	[M-2H]-	294.057	30932474
DeepCCS	[M+Na]+	268.502	30932474
AllCCS	[M+H]+	271.7	32859911
AllCCS	[M+H-H2O]+	271.4	32859911
AllCCS	[M+NH4]+	271.9	32859911
AllCCS	[M+Na]+	271.9	32859911
AllCCS	[M-H]-	236.8	32859911
AllCCS	[M+Na-2H]-	242.8	32859911
AllCCS	[M+HCOO]-	249.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chikusetsusaponin Ia	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C	3477.7	Standard polar	33892256
Chikusetsusaponin Ia	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C	4862.7	Standard non polar	33892256
Chikusetsusaponin Ia	CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C	5691.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chikusetsusaponin Ia GC-MS (TMS_2_17) - 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 - Chikusetsusaponin Ia 10V, Positive-QTOF	splash10-05n3-0000801900-0cad7e98d415db4361d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 20V, Positive-QTOF	splash10-01ox-0101901100-29560a38e1be99e65fd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 40V, Positive-QTOF	splash10-03dl-4412901000-87a88c578e48ea737077	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 10V, Negative-QTOF	splash10-0udu-1410702900-07eb53f56bf8e847ed93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 20V, Negative-QTOF	splash10-0536-1500901200-c8c0ab3b10263aaa042f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 40V, Negative-QTOF	splash10-052f-4201900000-350098d7280d9c556a39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 10V, Negative-QTOF	splash10-0udi-0000000900-3e7b77872d1fb4806fba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 20V, Negative-QTOF	splash10-0zn9-3100119100-2c927ec67ecd1d3d61aa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 40V, Negative-QTOF	splash10-0006-9100024000-dbb293d0bca0f00ac927	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 10V, Positive-QTOF	splash10-0a70-0103906800-12f073ee85fdf5a9a844	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 20V, Positive-QTOF	splash10-0btc-5902245300-3704193fe478e8188e8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chikusetsusaponin Ia 40V, Positive-QTOF	splash10-014i-9300000000-1dbefe737f5dc6ff873a	2021-09-24	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

FDB013597

KNApSAcK ID

Not Available

Chemspider ID

30791637

KEGG Compound ID

C17544

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13386145

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

Fukuda N, Tanaka H, Shoyama Y: Formation of monoclonal antibody against a major ginseng component, ginsenoside Rg1 and its characterization. Monoclonal antibody for a ginseng saponin. Cytotechnology. 2000 Nov;34(3):197-204. doi: 10.1023/A:1008162703957. [PubMed:19003395 ]
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 ]
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Showing metabocard for Chikusetsusaponin Ia (HMDB0034994)

MOL for HMDB0034994 (Chikusetsusaponin Ia)

3D MOL for HMDB0034994 (Chikusetsusaponin Ia)

3D SDF for HMDB0034994 (Chikusetsusaponin Ia)

3D-SDF for HMDB0034994 (Chikusetsusaponin Ia)

PDB for HMDB0034994 (Chikusetsusaponin Ia)

3D PDB for HMDB0034994 (Chikusetsusaponin Ia)

SMILES for HMDB0034994 (Chikusetsusaponin Ia)

INCHI for HMDB0034994 (Chikusetsusaponin Ia)

Structure for HMDB0034994 (Chikusetsusaponin Ia)

3D Structure for HMDB0034994 (Chikusetsusaponin Ia)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra