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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:09:41 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041471

Secondary Accession Numbers

HMDB41471

Metabolite Identification

Common Name

Ginsenoside Ia

Description

Ginsenoside Ia, also known as fema 3833, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Ginsenoside Ia.

Structure

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


  Mrv0541 02241210222D          

 56 61  0  0  0  0            999 V2000
    2.4075    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3342   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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  9  1  0  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 56  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0041471
     RDKit          3D
Ginsenoside Ia
128133  0  0  0  0  0  0  0  0999 V2000
   -6.9444   -5.1345   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -3.9983    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1894   -4.1959    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -2.7552    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375   -2.4359   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -1.9850   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.7160    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.9583    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    0.2478   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.5209   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.2730   -1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    3.4841   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    4.3739   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    4.4968   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    4.1634   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    4.1916    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    3.4000    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    3.2053    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209    2.0110   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.2353    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.4448    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.5789    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.1312    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.1907   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.8763   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.0606   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.2190   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0456    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.8615    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.3071   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.0032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8652    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.3494    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.1385    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.0528    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.3091    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -0.4928    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    0.2170    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    1.2459    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    2.5463    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    2.4730    4.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    1.3013    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236    2.0462    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0502   -0.0570    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.0393   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554   -1.1523    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -1.6672    1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.3656   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.7008   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -1.6785   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.4271   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.6947   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.6667   -3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.0074   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.7809   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.2596   -2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -5.0534   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354   -5.1528   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -6.0702    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1281   -3.5971    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6464   -3.7998    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4299   -5.2632    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -1.9834    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -1.6925   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -3.3548   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.8502   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8641   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.4572    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.7176    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -2.0456    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    1.8965    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    3.4722   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    3.9369   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    5.3406   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    5.4057   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167    5.2048   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752    4.2540    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759    3.8450    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    3.1877    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.0502   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1489    1.7540    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    0.4091    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.2704    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.3673    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -3.1177   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.4041    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -2.1026   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -2.8082   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -1.2160   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.2003   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    1.6634   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    2.2506    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    1.8800    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    0.2646    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2082   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.3894    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.0231    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.8964    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    2.0126   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.8342    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    1.0883    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    2.0789    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -0.9396    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -1.2820    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    1.1807    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    2.7028    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    3.3960    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.3804    4.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    1.8635    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8629    2.7812   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -0.3273    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    0.7942   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.9834    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -2.5361    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.9870   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.5720   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3086   -1.4119   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -2.0640   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -2.4164   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.3700   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8982    0.0466   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 56128  1  0
M  END


  Mrv0541 02241210222D          

 56 61  0  0  0  0            999 V2000
    2.4075    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5248   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8245    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0471   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3336   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0999    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -3.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3342   -2.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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  9  1  0  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 56  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041471

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3

> <INCHI_KEY>
AVTXSAWPGCSYFO-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67759741477433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.681501716666665

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430463043437832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325779142831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440418337

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.6550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041471
     RDKit          3D
Ginsenoside Ia
128133  0  0  0  0  0  0  0  0999 V2000
   -6.9444   -5.1345   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -3.9983    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1894   -4.1959    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -2.7552    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375   -2.4359   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -1.9850   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.7160    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.9583    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    0.2478   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.5209   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.2730   -1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    3.4841   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    4.3739   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    4.4968   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    4.1634   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    4.1916    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    3.4000    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    3.2053    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209    2.0110   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.2353    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.4448    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.5789    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.1312    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.1907   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.8763   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.0606   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.2190   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0456    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.8615    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.3071   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.0032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8652    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.3494    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.1385    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.0528    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.3091    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -0.4928    1.4532 C   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       4.494   4.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.096   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   0.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.298   1.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846  -2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.309  -3.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.215  -1.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.309  -0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.512  -0.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.512   1.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.177  -1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.177  -2.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -3.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846  -4.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.177  -7.370   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.491  -5.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.491  -3.520   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.156  -2.750   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.512  -5.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.177  -5.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.155  -5.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.155  -3.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.155  -1.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.917   5.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.406   5.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.804   7.370   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.489  -2.750   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.821  -3.520   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.821  -5.060   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.156  -5.830   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.477  -7.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.489  -5.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.499  -7.010   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.273   0.332   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.363   1.421   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.963   2.907   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.477   3.307   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.849   1.023   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.938   2.111   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.426   1.713   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.824   0.225   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.628   4.688   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.540   3.597   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.054   3.997   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.653   5.483   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.823  -5.830   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.157  -5.060   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.489  -5.830   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.824  -5.060   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.489  -2.750   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.157  -3.520   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.823  -2.750   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.823  -1.210   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.616  -4.085   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   36                                             
CONECT    5    4                                                            
CONECT    6    7   10   15   56                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15    6   14   16   21                                             
CONECT   16   15                                                            
CONECT   17   22                                                            
CONECT   18   19   48   32                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24   34                                                  
CONECT   24   14   23   25   29                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   18   31                                                       
CONECT   33   34                                                            
CONECT   34   23   31   33   35                                             
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   41   44   46                                                  
CONECT   46   38   45   47                                                  
CONECT   47   46                                                            
CONECT   48   18   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   49   52   54                                                  
CONECT   54   19   53   55                                                  
CONECT   55   54                                                            
CONECT   56    6                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0041471
HETATM    1  C1  UNL     1      -6.944  -5.134  -0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.354  -3.998   0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.189  -4.196   2.035  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.953  -2.755   0.526  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.137  -2.436  -0.624  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.729  -1.985  -0.480  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.471  -0.716   0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.975  -0.958   1.734  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.115   0.248  -0.356  1.00  0.00           O  
HETATM   10  C9  UNL     1      -5.256   1.521  -0.045  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.659   2.273  -1.088  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.233   3.484  -1.317  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.168   4.374  -1.982  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.095   4.497  -1.123  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.577   4.163  -0.032  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.452   4.192   0.780  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.694   3.400   0.633  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.474   3.205   1.998  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.721   2.011  -0.020  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.547   1.235   0.737  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.012  -0.445   0.505  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.326  -1.579   1.242  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.304  -2.131   0.255  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.138  -1.191  -0.868  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.680  -1.876  -2.136  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.100  -0.061  -0.564  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.336   1.219  -0.226  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.153   2.046   0.512  1.00  0.00           O  
HETATM   29  C22 UNL     1      -0.091   0.862   0.606  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.868   0.307  -0.405  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.240   0.003   0.143  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.301  -0.865   1.330  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.858   1.349   0.561  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.228   1.139   1.160  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.963  -0.053   0.583  1.00  0.00           C  
HETATM   36  O8  UNL     1       6.320   0.309   0.618  1.00  0.00           O  
HETATM   37  C29 UNL     1       7.079  -0.493   1.453  1.00  0.00           C  
HETATM   38  O9  UNL     1       7.569   0.217   2.554  1.00  0.00           O  
HETATM   39  C30 UNL     1       8.371   1.246   2.155  1.00  0.00           C  
HETATM   40  C31 UNL     1       7.717   2.546   2.618  1.00  0.00           C  
HETATM   41  O10 UNL     1       7.624   2.473   4.013  1.00  0.00           O  
HETATM   42  C32 UNL     1       8.724   1.301   0.708  1.00  0.00           C  
HETATM   43  O11 UNL     1       9.924   2.046   0.611  1.00  0.00           O  
HETATM   44  C33 UNL     1       9.050  -0.057   0.128  1.00  0.00           C  
HETATM   45  O12 UNL     1       8.669  -0.039  -1.211  1.00  0.00           O  
HETATM   46  C34 UNL     1       8.255  -1.152   0.814  1.00  0.00           C  
HETATM   47  O13 UNL     1       9.039  -1.667   1.870  1.00  0.00           O  
HETATM   48  C35 UNL     1       4.562  -0.366  -0.812  1.00  0.00           C  
HETATM   49  C36 UNL     1       5.211   0.701  -1.709  1.00  0.00           C  
HETATM   50  C37 UNL     1       5.228  -1.678  -1.210  1.00  0.00           C  
HETATM   51  C38 UNL     1       3.082  -0.427  -1.039  1.00  0.00           C  
HETATM   52  C39 UNL     1       2.579  -1.695  -1.632  1.00  0.00           C  
HETATM   53  O14 UNL     1       2.759  -1.667  -3.028  1.00  0.00           O  
HETATM   54  C40 UNL     1       1.133  -2.007  -1.310  1.00  0.00           C  
HETATM   55  C41 UNL     1       0.255  -0.781  -1.236  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.149  -0.260  -2.685  1.00  0.00           C  
HETATM   57  H1  UNL     1      -5.859  -5.053  -0.258  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.535  -5.153  -0.944  1.00  0.00           H  
HETATM   59  H3  UNL     1      -7.109  -6.070   0.584  1.00  0.00           H  
HETATM   60  H4  UNL     1      -9.128  -3.597   1.887  1.00  0.00           H  
HETATM   61  H5  UNL     1      -7.646  -3.800   2.918  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.430  -5.263   2.166  1.00  0.00           H  
HETATM   63  H7  UNL     1      -7.315  -1.983   1.176  1.00  0.00           H  
HETATM   64  H8  UNL     1      -6.743  -1.692  -1.239  1.00  0.00           H  
HETATM   65  H9  UNL     1      -6.193  -3.355  -1.309  1.00  0.00           H  
HETATM   66  H10 UNL     1      -4.126  -2.850  -0.121  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.373  -1.864  -1.544  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.894  -0.457   1.980  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.159  -0.718   2.488  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.084  -2.046   1.842  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.821   1.896   0.883  1.00  0.00           H  
HETATM   72  H16 UNL     1      -6.073   3.472  -2.046  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.897   3.937  -2.963  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.681   5.341  -2.201  1.00  0.00           H  
HETATM   75  H19 UNL     1      -3.040   5.406  -0.785  1.00  0.00           H  
HETATM   76  H20 UNL     1      -5.917   5.205  -0.215  1.00  0.00           H  
HETATM   77  H21 UNL     1      -4.675   4.254   1.732  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.676   3.845   0.480  1.00  0.00           H  
HETATM   79  H23 UNL     1      -7.307   3.188   2.527  1.00  0.00           H  
HETATM   80  H24 UNL     1      -7.136   2.050  -1.051  1.00  0.00           H  
HETATM   81  H25 UNL     1      -8.149   1.754   1.343  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.004   0.409   1.267  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.893  -1.270   2.205  1.00  0.00           H  
HETATM   84  H28 UNL     1      -3.079  -2.367   1.545  1.00  0.00           H  
HETATM   85  H29 UNL     1      -1.744  -3.118  -0.091  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.442  -2.404   0.849  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.939  -2.103  -2.883  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.214  -2.808  -1.891  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.434  -1.216  -2.657  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.700   0.200  -1.477  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.001   1.663  -1.161  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.769   2.251   1.389  1.00  0.00           H  
HETATM   93  H37 UNL     1       0.280   1.880   0.922  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.294   0.265   1.474  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.072   1.208  -1.072  1.00  0.00           H  
HETATM   96  H40 UNL     1       2.805  -0.389   2.229  1.00  0.00           H  
HETATM   97  H41 UNL     1       1.254  -1.023   1.729  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.688  -1.896   1.157  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.888   2.013  -0.317  1.00  0.00           H  
HETATM  100  H44 UNL     1       2.258   1.834   1.361  1.00  0.00           H  
HETATM  101  H45 UNL     1       4.219   1.088   2.263  1.00  0.00           H  
HETATM  102  H46 UNL     1       4.801   2.079   0.904  1.00  0.00           H  
HETATM  103  H47 UNL     1       4.892  -0.940   1.250  1.00  0.00           H  
HETATM  104  H48 UNL     1       6.393  -1.282   1.886  1.00  0.00           H  
HETATM  105  H49 UNL     1       9.313   1.181   2.775  1.00  0.00           H  
HETATM  106  H50 UNL     1       6.723   2.703   2.189  1.00  0.00           H  
HETATM  107  H51 UNL     1       8.362   3.396   2.315  1.00  0.00           H  
HETATM  108  H52 UNL     1       7.467   3.380   4.390  1.00  0.00           H  
HETATM  109  H53 UNL     1       7.985   1.864   0.115  1.00  0.00           H  
HETATM  110  H54 UNL     1       9.863   2.781  -0.023  1.00  0.00           H  
HETATM  111  H55 UNL     1      10.104  -0.327   0.173  1.00  0.00           H  
HETATM  112  H56 UNL     1       8.968   0.794  -1.669  1.00  0.00           H  
HETATM  113  H57 UNL     1       7.975  -1.983   0.163  1.00  0.00           H  
HETATM  114  H58 UNL     1       9.443  -2.536   1.580  1.00  0.00           H  
HETATM  115  H59 UNL     1       4.514   0.987  -2.525  1.00  0.00           H  
HETATM  116  H60 UNL     1       5.472   1.572  -1.102  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.130   0.326  -2.197  1.00  0.00           H  
HETATM  118  H62 UNL     1       6.309  -1.412  -1.412  1.00  0.00           H  
HETATM  119  H63 UNL     1       4.874  -2.064  -2.188  1.00  0.00           H  
HETATM  120  H64 UNL     1       5.253  -2.416  -0.404  1.00  0.00           H  
HETATM  121  H65 UNL     1       2.859   0.370  -1.815  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.148  -2.610  -1.289  1.00  0.00           H  
HETATM  123  H67 UNL     1       3.010  -0.748  -3.315  1.00  0.00           H  
HETATM  124  H68 UNL     1       1.059  -2.671  -0.420  1.00  0.00           H  
HETATM  125  H69 UNL     1       0.805  -2.655  -2.148  1.00  0.00           H  
HETATM  126  H70 UNL     1       0.606  -0.916  -3.416  1.00  0.00           H  
HETATM  127  H71 UNL     1      -0.898   0.047  -2.928  1.00  0.00           H  
HETATM  128  H72 UNL     1       0.708   0.722  -2.764  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    4
CONECT    3   60   61   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8    9   21
CONECT    8   68   69   70
CONECT    9   10
CONECT   10   11   19   71
CONECT   11   12
CONECT   12   13   15   72
CONECT   13   14   73   74
CONECT   14   75
CONECT   15   16   17   76
CONECT   16   77
CONECT   17   18   19   78
CONECT   18   79
CONECT   19   20   80
CONECT   20   81
CONECT   21   22   26   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   26   55
CONECT   25   87   88   89
CONECT   26   27   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   93   94
CONECT   30   31   55   95
CONECT   31   32   33   51
CONECT   32   96   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36   48  103
CONECT   36   37
CONECT   37   38   46  104
CONECT   38   39
CONECT   39   40   42  105
CONECT   40   41  106  107
CONECT   41  108
CONECT   42   43   44  109
CONECT   43  110
CONECT   44   45   46  111
CONECT   45  112
CONECT   46   47  113
CONECT   47  114
CONECT   48   49   50   51
CONECT   49  115  116  117
CONECT   50  118  119  120
CONECT   51   52  121
CONECT   52   53   54  122
CONECT   53  123
CONECT   54   55  124  125
CONECT   55   56
CONECT   56  126  127  128
END

HMDB0041471
     RDKit          3D
Ginsenoside Ia
128133  0  0  0  0  0  0  0  0999 V2000
   -6.9444   -5.1345   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -3.9983    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1894   -4.1959    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -2.7552    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1375   -2.4359   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -1.9850   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.7160    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.9583    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    0.2478   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.5209   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.2730   -1.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    3.4841   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    4.3739   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    4.4968   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    4.1634   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    4.1916    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938    3.4000    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    3.2053    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209    2.0110   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.2353    0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.4448    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.5789    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.1312    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.1907   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.8763   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.0606   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.2190   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.0456    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.8615    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.3071   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.0032    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8652    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.3494    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.1385    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.0528    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.3091    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -0.4928    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5690    0.2170    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    1.2459    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    2.5463    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    2.4730    4.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242    1.3013    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236    2.0462    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0502   -0.0570    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -0.0393   -1.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554   -1.1523    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -1.6672    1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.3656   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.7008   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -1.6785   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.4271   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -1.6947   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.6667   -3.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -2.0074   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -0.7809   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.2596   -2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -5.0534   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354   -5.1528   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1087   -6.0702    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1281   -3.5971    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6464   -3.7998    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4299   -5.2632    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -1.9834    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427   -1.6925   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -3.3548   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -2.8502   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8641   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.4572    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0841   -2.0456    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    1.8965    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6759    3.8450    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3074    3.1877    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8012    2.0789    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -0.9396    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -1.2820    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    1.1807    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    2.7028    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9850    1.8635    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8629    2.7812   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041   -0.3273    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    0.7942   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.9834    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -2.5361    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.9870   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.5720   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    0.3263   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -1.4119   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -2.0640   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -2.4164   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.3700   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.6105   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.7483   -3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.6715   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.6552   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.9159   -3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982    0.0466   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.7223   -2.7636 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
2-(Mercaptomethyl)heptane	HMDB
2-Ethylhexane-1-thiol	HMDB
2-Ethylhexanethiol	HMDB
2-Ethylhexylmercaptan	HMDB
FEMA 3833	HMDB

Chemical Formula

C₄₂H₇₂O₁₄

Average Molecular Weight

801.0127

Monoisotopic Molecular Weight

800.492207012

IUPAC Name

2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

177745-52-7

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3

InChI Key

AVTXSAWPGCSYFO-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
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041471)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041471)

Source

Endogenous

Endogenous (HMDB: HMDB0041471)

Plant

Plant (HMDB: HMDB0041471)

Animal

Animal (HMDB: HMDB0041471)

Exogenous

Food

Food (HMDB: HMDB0041471)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041471)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041471)

Cellular process

Cell signaling (HMDB: HMDB0041471)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041471)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041471)

Nutrient

Nutrient (HMDB: HMDB0041471)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041471)

Emulsifier (HMDB: HMDB0041471)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 191 °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	0.23 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.66 m³·mol⁻¹	ChemAxon
Polarizability	88.68 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
DeepCCS	[M-2H]-	300.424	30932474
DeepCCS	[M+Na]+	274.81	30932474
AllCCS	[M+H]+	272.9	32859911
AllCCS	[M+H-H2O]+	272.7	32859911
AllCCS	[M+NH4]+	273.0	32859911
AllCCS	[M+Na]+	273.0	32859911
AllCCS	[M-H]-	243.8	32859911
AllCCS	[M+Na-2H]-	249.9	32859911
AllCCS	[M+HCOO]-	256.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Ia	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C	3661.5	Standard polar	33892256
Ginsenoside Ia	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C	5038.6	Standard non polar	33892256
Ginsenoside Ia	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C	5891.1	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 - Ginsenoside Ia GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Ia GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 10V, Positive-QTOF	splash10-00e9-0000109400-c4bf05a0e901c43478b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 20V, Positive-QTOF	splash10-00fr-0100509100-89f1bc80ca9ef2ffdbd2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 40V, Positive-QTOF	splash10-00b9-1200904200-ef5ed6b0a6641d775f8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 10V, Negative-QTOF	splash10-014s-0100019600-98ec1a1f7ba0cd319af4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 20V, Negative-QTOF	splash10-014r-0100209200-986635f8b207e95e8e47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 40V, Negative-QTOF	splash10-01dr-4300955000-5f6554a2a76368ca4819	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 10V, Positive-QTOF	splash10-0uk9-0100339120-c4728140d1a77a25562a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 20V, Positive-QTOF	splash10-0zml-3500819420-904a9a87e72f87fd9e50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 40V, Positive-QTOF	splash10-01oy-9500104200-870eb5bc28b1b3aa69aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 10V, Negative-QTOF	splash10-0002-0000001900-b71a9947271aee194b88	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 20V, Negative-QTOF	splash10-052b-6100004900-77981d6eb74d36778659	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Ia 40V, Negative-QTOF	splash10-0a4i-9300003100-dea246761e59799b093e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB021430

KNApSAcK ID

C00030392

Chemspider ID

99613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110968

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 Ginsenoside Ia (HMDB0041471)

MOL for HMDB0041471 (Ginsenoside Ia)

3D MOL for HMDB0041471 (Ginsenoside Ia)

3D SDF for HMDB0041471 (Ginsenoside Ia)

3D-SDF for HMDB0041471 (Ginsenoside Ia)

PDB for HMDB0041471 (Ginsenoside Ia)

3D PDB for HMDB0041471 (Ginsenoside Ia)

SMILES for HMDB0041471 (Ginsenoside Ia)

INCHI for HMDB0041471 (Ginsenoside Ia)

Structure for HMDB0041471 (Ginsenoside Ia)

3D Structure for HMDB0041471 (Ginsenoside Ia)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra