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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:37:09 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062593

Secondary Accession Numbers

HMDB62593

Metabolite Identification

Common Name

Ginsenoside Mc

Description

ginsenoside Mc belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. ginsenoside Mc is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303231705372D          

 68 73  0  0  1  0            999 V2000
   -6.0853   -4.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -3.5138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5594   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -4.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -3.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7325   -3.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1767   -2.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3457   -1.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2753   -1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5615   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8131   -1.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6540   -3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0903   -4.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2227   -0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6382   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7612   -1.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5551   -4.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -4.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -4.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9992   -3.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -4.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 16  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 28 52  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  6  0  0  0
 13 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
 54 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  6  0  0  0
  6 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  6  0  0  0
 63 66  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  6  0  0  0
M  END

HMDB0062593
     RDKit          3D
Ginsenoside Mc
123128  0  0  0  0  0  0  0  0999 V2000
   -0.4266   -7.3910   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -6.4216    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -6.6081    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -5.3570    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.3964    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -3.0108    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.2093   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823   -2.8900   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -2.0815   -0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.5497    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6641   -0.2819   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.1824    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3789    1.6228    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    2.5566    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    2.8429   -0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0261    4.2332   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    4.3661   -1.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3927    4.1258   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    5.0589    0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    3.3500   -2.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4861    3.9203   -3.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    2.6564   -1.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4752    1.3181   -2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -0.4338    0.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3653   -0.6462    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -1.7964    0.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7453   -1.6124   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.4194    0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5196   -2.6705    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -0.7651    0.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7696   -0.0873   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.4551   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    0.6252   -0.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243    1.8313    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -0.5963    0.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3831   -0.1442    1.6766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0930   -1.0316    2.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.0355    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    0.8299    0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9375    0.9034    0.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6732   -0.3527    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954    1.4658    1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079    1.9161    2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911    2.7937    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5942    2.7830    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094    2.4398   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    3.7597   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664    1.5270   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    1.9987   -0.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7613    1.7663   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    1.6620   -1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.6060   -0.7210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2191   -0.7278   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -8.4238   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -7.2000   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -7.2312   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -7.4590    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -5.6814    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -6.8228    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.3282   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -4.8758    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -4.4275    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -3.1195    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -2.5314    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -3.5716   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -2.1358   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -3.3045   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.3256    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -0.3191    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.7958    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    1.8191    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    2.3185    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    5.3753   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    4.3422   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    3.1130   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417    4.7771    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697    2.5819   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    4.6611   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    3.2140   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.9711   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    0.1418    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121   -1.4467    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -2.4313    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -2.1580   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -3.4339    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.8146    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.3222    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.7899   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -0.7097   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.4774   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -0.0651   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.5244    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    2.5775   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    2.3832    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -1.4708    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.8086    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -1.0477    3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.4588    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -1.0519    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.8975    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -0.7788   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -1.1101    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -0.1928    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    0.6265    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    2.3065    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4351    1.0764    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    2.5266    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    3.8575    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9823    3.6510    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9777    3.5556   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7719    4.2893   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    4.3878   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3520    1.0971   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833    2.0936   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131    0.7716   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    2.8985    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    0.9885   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    2.7272   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    2.6677   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.4609   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.4498   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.6012   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -1.2489   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  6
 28 10  1  0
 35 30  1  0
 52 39  1  0
 22 15  1  0
 52 33  1  0
 49 40  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  8 65  1  0
  8 66  1  0
  8 67  1  0
 10 68  1  1
 12 69  1  1
 13 70  1  0
 13 71  1  0
 15 72  1  1
 17 73  1  6
 18 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  6
 21 78  1  0
 22 79  1  6
 23 80  1  0
 24 81  1  6
 25 82  1  0
 26 83  1  1
 27 84  1  0
 28 85  1  6
 29 86  1  0
 30 87  1  1
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  6
 36 96  1  1
 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  1
 41101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  1
 45109  1  0
 47110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 48114  1  0
 48115  1  0
 49116  1  1
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
M  END


  Mrv1652303231705372D          

 68 73  0  0  1  0            999 V2000
   -6.0853   -4.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -3.5138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5594   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -4.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719   -2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -3.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7325   -3.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1767   -2.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3457   -1.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2753   -1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5615   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8131   -1.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6540   -3.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0903   -4.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2227   -0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6382   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7612   -1.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5551   -4.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -4.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -4.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9992   -3.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4578   -4.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 16  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 28 52  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  6  0  0  0
 13 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
 54 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  6  0  0  0
 60 62  1  6  0  0  0
  6 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  6  0  0  0
 63 66  1  0  0  0  0
  2 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0062593

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@@](C)(CCC=C(C)C)[C@@]3([H])CC[C@]4(C)[C@]3([H])[C@]([H])(O)C[C@]3([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]43C)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
CJFGBCWGOQRURQ-JFJIKBJRSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.999

> <EXACT_MASS>
754.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.91064041578223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.620601455666664

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.488945439451545

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941852240746076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218364314151

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
196.10000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062593
     RDKit          3D
Ginsenoside Mc
123128  0  0  0  0  0  0  0  0999 V2000
   -0.4266   -7.3910   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -6.4216    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
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HETATM   43  H   UNK     0      11.369  -7.642   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       8.860  -8.549   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.072  -2.512   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.282  -0.987   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0      -0.856  -1.567   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.498  -1.932   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      -4.925  -1.351   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0      -3.709  -0.406   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.714  -2.877   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      -3.288  -3.457   0.000  0.00  0.00           H+0
HETATM   62  O   UNK     0      -6.140  -2.297   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.311  -7.252   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      -8.503  -8.780   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      -7.037  -8.116   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -9.760  -7.775   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      -9.332  -6.296   0.000  0.00  0.00           H+0
HETATM   68  O   UNK     0     -10.188  -9.254   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   66                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8   63                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   60                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   54                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   52                                             
CONECT   29   28                                                            
CONECT   30   28   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   38   52                                             
CONECT   37   36                                                            
CONECT   38   36   39   40   48                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   38   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   28   36   53                                             
CONECT   53   52                                                            
CONECT   54   13   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   10   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63    6   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63    2   67   68                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

COMPND    HMDB0062593
HETATM    1  C1  UNL     1      -0.427  -7.391  -0.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.029  -6.422   0.421  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.334  -6.608   1.846  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.772  -5.357   0.091  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.227  -4.396   1.083  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.717  -3.011   1.083  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.969  -2.209  -0.115  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.282  -2.890  -1.284  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.309  -2.082  -0.499  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.172  -1.550   0.397  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.664  -0.282  -0.028  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.506   0.182   1.014  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.379   1.623   1.289  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.583   2.557   0.367  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.733   2.843  -0.234  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.026   4.233  -0.236  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.013   4.366  -1.193  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.393   4.126  -0.615  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.611   5.059   0.393  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.761   3.350  -2.275  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.486   3.920  -3.511  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.518   2.656  -1.754  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.475   1.318  -2.054  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.855  -0.434   0.896  1.00  0.00           C  
HETATM   25  O8  UNL     1       6.365  -0.646   2.182  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.671  -1.796   0.198  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.745  -1.612  -1.158  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.370  -2.419   0.632  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.520  -2.671   2.017  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.454  -0.765   0.020  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.770  -0.087  -1.304  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.542   0.455  -1.835  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.323   0.625  -0.570  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.724   1.831   0.060  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.964  -0.596   0.310  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.383  -0.144   1.677  1.00  0.00           C  
HETATM   37  O11 UNL     1      -1.093  -1.032   2.707  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.898  -0.035   1.697  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.435   0.830   0.616  1.00  0.00           C  
HETATM   40  C29 UNL     1      -4.937   0.903   0.605  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.673  -0.353   0.467  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.295   1.466   1.996  1.00  0.00           C  
HETATM   43  C32 UNL     1      -6.708   1.916   2.094  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.191   2.794   0.998  1.00  0.00           C  
HETATM   45  O12 UNL     1      -8.594   2.783   1.018  1.00  0.00           O  
HETATM   46  C34 UNL     1      -6.709   2.440  -0.371  1.00  0.00           C  
HETATM   47  C35 UNL     1      -6.730   3.760  -1.170  1.00  0.00           C  
HETATM   48  C36 UNL     1      -7.666   1.527  -1.074  1.00  0.00           C  
HETATM   49  C37 UNL     1      -5.291   1.999  -0.364  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.761   1.766  -1.761  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.274   1.662  -1.691  1.00  0.00           C  
HETATM   52  C40 UNL     1      -2.794   0.606  -0.721  1.00  0.00           C  
HETATM   53  C41 UNL     1      -3.219  -0.728  -1.300  1.00  0.00           C  
HETATM   54  H1  UNL     1      -0.284  -8.424  -0.235  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.169  -7.200  -1.528  1.00  0.00           H  
HETATM   56  H3  UNL     1      -1.504  -7.231  -0.890  1.00  0.00           H  
HETATM   57  H4  UNL     1      -1.051  -7.459   1.932  1.00  0.00           H  
HETATM   58  H5  UNL     1      -0.818  -5.681   2.219  1.00  0.00           H  
HETATM   59  H6  UNL     1       0.600  -6.823   2.421  1.00  0.00           H  
HETATM   60  H7  UNL     1       1.012  -5.328  -0.987  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.026  -4.876   2.113  1.00  0.00           H  
HETATM   62  H9  UNL     1       2.371  -4.428   1.091  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.428  -3.120   1.145  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.063  -2.531   2.039  1.00  0.00           H  
HETATM   65  H12 UNL     1      -0.497  -3.572  -0.949  1.00  0.00           H  
HETATM   66  H13 UNL     1      -0.237  -2.136  -1.934  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.052  -3.304  -1.965  1.00  0.00           H  
HETATM   68  H15 UNL     1       2.727  -1.326   1.393  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.994  -0.319   1.939  1.00  0.00           H  
HETATM   70  H17 UNL     1       3.371   1.796   1.793  1.00  0.00           H  
HETATM   71  H18 UNL     1       5.086   1.819   2.181  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.648   2.318   0.019  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.976   5.375  -1.680  1.00  0.00           H  
HETATM   74  H21 UNL     1       9.150   4.342  -1.412  1.00  0.00           H  
HETATM   75  H22 UNL     1       8.505   3.113  -0.217  1.00  0.00           H  
HETATM   76  H23 UNL     1       9.342   4.777   1.023  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.570   2.582  -2.339  1.00  0.00           H  
HETATM   78  H25 UNL     1       7.132   4.661  -3.664  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.602   3.214  -1.999  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.354   0.971  -2.387  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.578   0.142   0.346  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.912  -1.447   2.248  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.540  -2.431   0.539  1.00  0.00           H  
HETATM   84  H31 UNL     1       5.065  -2.158  -1.593  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.251  -3.434   0.175  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.615  -2.815   2.431  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.060  -0.322   0.845  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.449   0.790  -1.074  1.00  0.00           H  
HETATM   89  H36 UNL     1       1.319  -0.710  -2.005  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.286   1.477  -2.264  1.00  0.00           H  
HETATM   91  H38 UNL     1      -0.993  -0.065  -2.653  1.00  0.00           H  
HETATM   92  H39 UNL     1       0.272   1.524   0.497  1.00  0.00           H  
HETATM   93  H40 UNL     1      -0.417   2.577  -0.736  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.243   2.383   0.805  1.00  0.00           H  
HETATM   95  H42 UNL     1      -1.544  -1.471   0.045  1.00  0.00           H  
HETATM   96  H43 UNL     1      -0.890   0.809   2.006  1.00  0.00           H  
HETATM   97  H44 UNL     1      -1.779  -1.048   3.419  1.00  0.00           H  
HETATM   98  H45 UNL     1      -3.139   0.459   2.684  1.00  0.00           H  
HETATM   99  H46 UNL     1      -3.289  -1.052   1.741  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.181   1.897   0.907  1.00  0.00           H  
HETATM  101  H48 UNL     1      -5.835  -0.779  -0.515  1.00  0.00           H  
HETATM  102  H49 UNL     1      -5.237  -1.110   1.147  1.00  0.00           H  
HETATM  103  H50 UNL     1      -6.712  -0.193   0.891  1.00  0.00           H  
HETATM  104  H51 UNL     1      -5.168   0.626   2.742  1.00  0.00           H  
HETATM  105  H52 UNL     1      -4.620   2.307   2.189  1.00  0.00           H  
HETATM  106  H53 UNL     1      -7.435   1.076   2.306  1.00  0.00           H  
HETATM  107  H54 UNL     1      -6.764   2.527   3.047  1.00  0.00           H  
HETATM  108  H55 UNL     1      -6.896   3.857   1.237  1.00  0.00           H  
HETATM  109  H56 UNL     1      -8.982   3.651   1.251  1.00  0.00           H  
HETATM  110  H57 UNL     1      -6.978   3.556  -2.230  1.00  0.00           H  
HETATM  111  H58 UNL     1      -5.772   4.289  -1.078  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.576   4.388  -0.785  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.352   1.097  -0.285  1.00  0.00           H  
HETATM  114  H61 UNL     1      -8.383   2.094  -1.743  1.00  0.00           H  
HETATM  115  H62 UNL     1      -7.213   0.772  -1.711  1.00  0.00           H  
HETATM  116  H63 UNL     1      -4.700   2.898   0.004  1.00  0.00           H  
HETATM  117  H64 UNL     1      -5.277   0.989  -2.312  1.00  0.00           H  
HETATM  118  H65 UNL     1      -4.981   2.727  -2.316  1.00  0.00           H  
HETATM  119  H66 UNL     1      -2.882   2.668  -1.398  1.00  0.00           H  
HETATM  120  H67 UNL     1      -2.875   1.461  -2.702  1.00  0.00           H  
HETATM  121  H68 UNL     1      -3.535  -1.450  -0.497  1.00  0.00           H  
HETATM  122  H69 UNL     1      -4.037  -0.601  -2.072  1.00  0.00           H  
HETATM  123  H70 UNL     1      -2.433  -1.249  -1.851  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   30
CONECT    8   65   66   67
CONECT    9   10
CONECT   10   11   28   68
CONECT   11   12
CONECT   12   13   24   69
CONECT   13   14   70   71
CONECT   14   15
CONECT   15   16   22   72
CONECT   16   17
CONECT   17   18   20   73
CONECT   18   19   74   75
CONECT   19   76
CONECT   20   21   22   77
CONECT   21   78
CONECT   22   23   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   28   83
CONECT   27   84
CONECT   28   29   85
CONECT   29   86
CONECT   30   31   35   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   35   52
CONECT   34   92   93   94
CONECT   35   36   95
CONECT   36   37   38   96
CONECT   37   97
CONECT   38   39   98   99
CONECT   39   40   52  100
CONECT   40   41   42   49
CONECT   41  101  102  103
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44   45   46  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

HMDB0062593
     RDKit          3D
Ginsenoside Mc
123128  0  0  0  0  0  0  0  0999 V2000
   -0.4266   -7.3910   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -6.4216    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -6.6081    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -5.3570    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -4.3964    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -3.0108    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.2093   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823   -2.8900   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -2.0815   -0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.5497    0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6641   -0.2819   -0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.1824    1.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3789    1.6228    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    2.5566    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    2.8429   -0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₂

Average Molecular Weight

754.999

Monoisotopic Molecular Weight

754.486727694

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@@](C)(CCC=C(C)C)[C@@]3([H])CC[C@]4(C)[C@]3([H])[C@]([H])(O)C[C@]3([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]43C)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1

InChI Key

CJFGBCWGOQRURQ-JFJIKBJRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:77491 )
disaccharide derivative (CHEBI:77491 )
tetracyclic triterpenoid (CHEBI:77491 )
ginsenoside (CHEBI:77491 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.065 g/l	ALOGPS
LogP	2.79	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	2.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-0.84	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	10	ChemAxon
Refractivity	196.1 m³·mol⁻¹	ChemAxon
Polarizability	84.91 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]-	273.706	30932474
DeepCCS	[M+Na]+	247.728	30932474
AllCCS	[M+H]+	267.7	32859911
AllCCS	[M+H-H2O]+	267.4	32859911
AllCCS	[M+NH4]+	267.9	32859911
AllCCS	[M+Na]+	268.0	32859911
AllCCS	[M-H]-	234.4	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	246.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Mc	[H][C@@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@@](C)(CCC=C(C)C)[C@@]3([H])CC[C@]4(C)[C@]3([H])[C@]([H])(O)C[C@]3([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]43C)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O	3460.2	Standard polar	33892256
Ginsenoside Mc	[H][C@@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@@](C)(CCC=C(C)C)[C@@]3([H])CC[C@]4(C)[C@]3([H])[C@]([H])(O)C[C@]3([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]43C)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O	5317.2	Standard non polar	33892256
Ginsenoside Mc	[H][C@@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(O[C@@](C)(CCC=C(C)C)[C@@]3([H])CC[C@]4(C)[C@]3([H])[C@]([H])(O)C[C@]3([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]43C)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O	5680.7	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 - Ginsenoside Mc GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Mc 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 - Ginsenoside Mc 10V, Positive-QTOF	splash10-07bu-0000801900-dacaef397621aee08af0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 20V, Positive-QTOF	splash10-01ox-1100901100-bd4d531b37b7086127a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 40V, Positive-QTOF	splash10-03dl-4401900100-4187a8c4a9ebebc97856	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 10V, Negative-QTOF	splash10-0zfu-1310703900-5ea90de6cc30e9873920	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 20V, Negative-QTOF	splash10-0536-0500900200-f044761af1f5d9fe781f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 40V, Negative-QTOF	splash10-0a4l-2301900000-2d5b2774a28f80e8019b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 10V, Negative-QTOF	splash10-0udi-0000104900-7172cb2aaef1cef3c347	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 20V, Negative-QTOF	splash10-0udi-2100019000-d74bfeabb6a8b60d9f34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 40V, Negative-QTOF	splash10-052f-9200102000-e23d46ba78b950d625b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 10V, Positive-QTOF	splash10-054o-0105902400-c0c8eda4d3a48b3c96c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 20V, Positive-QTOF	splash10-0a4l-1842916600-db6c807dc5952dd5d45c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Mc 40V, Positive-QTOF	splash10-03dl-4922200000-5c23859483868a7a61ee	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-15454

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9896928

PDB ID

Not Available

ChEBI ID

77491

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 ]
Han Y, Sun B, Hu X, Zhang H, Jiang B, Spranger MI, Zhao Y: Transformation of bioactive compounds by Fusarium sacchari fungus isolated from the soil-cultivated ginseng. J Agric Food Chem. 2007 Nov 14;55(23):9373-9. Epub 2007 Oct 13. [PubMed:17935295 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ginsenoside Mc (HMDB0062593)

MOL for HMDB0062593 (Ginsenoside Mc)

3D MOL for HMDB0062593 (Ginsenoside Mc)

3D SDF for HMDB0062593 (Ginsenoside Mc)

3D-SDF for HMDB0062593 (Ginsenoside Mc)

PDB for HMDB0062593 (Ginsenoside Mc)

3D PDB for HMDB0062593 (Ginsenoside Mc)

SMILES for HMDB0062593 (Ginsenoside Mc)

INCHI for HMDB0062593 (Ginsenoside Mc)

Structure for HMDB0062593 (Ginsenoside Mc)

3D Structure for HMDB0062593 (Ginsenoside Mc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra