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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:44 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031830

Secondary Accession Numbers

HMDB31830

Metabolite Identification

Common Name

Ginsenoside Rg5

Description

Ginsenoside Rg5, also known as g-RG5, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rg5 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241215302D          

 54 59  0  0  0  0            999 V2000
    0.2180   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    3.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9261   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0031830
     RDKit          3D
Ginsenoside Rg5
124129  0  0  0  0  0  0  0  0999 V2000
   10.8666    3.2904    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904    1.9758    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3078    1.2131    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    1.5858   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4321    0.4047   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928   -0.5558    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -0.7748    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.7944    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.0840    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.4232    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.1105    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.7609    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0560    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.0540    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.1000   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.1191   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.5897   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.4629   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.6628   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.5142   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.9930   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.0970   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.8735   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.0957   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.1336   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -2.4759   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -2.7146   -2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.5734   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -2.9670   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736   -1.5395   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096   -1.8751   -4.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -0.2802   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832   -0.1245   -2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.1693   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.2251   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    0.8979   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515    1.2984   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    2.2772    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952    3.6143    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    4.5952    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.8876    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343    1.9074    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5444    0.5707    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3041   -0.4386    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    0.6262    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.6135    1.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.4044   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.5849   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.7856    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.3737   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.0712    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.1348    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.0209    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    1.4708    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    3.7015    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    3.9544   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7926    3.1090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.8817    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9182    0.3071    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    1.8709    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    2.2677   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    0.6309   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -0.1807   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576   -1.1664    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -2.0466    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.4000    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -2.6907    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.7209    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.0145    3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.5147    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0007    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -0.4296    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -2.5956    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.9208    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.7693    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -2.0686    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -1.8096   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.0714   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.5669   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.6759   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.3796   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.4435   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.4311   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.3076   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.7417   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.3271    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -2.8035   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -2.7235   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.7295   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.9717   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -3.3993   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.4968   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -3.8116   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -3.5919   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -1.3604   -4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.7879   -4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.5622   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    0.3797   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.8592   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    1.7729   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3358    2.4070    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    3.5617    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533    3.9912   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    4.8701    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.6554    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    2.1702    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    0.3541    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036   -0.0927    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    1.3807    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241215302D          

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 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
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 38 39  1  0  0  0  0
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 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031830

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-

> <INCHI_KEY>
NJUXRKMKOFXMRX-JJFYIABZSA-N

> <FORMULA>
C42H70O12

> <MOLECULAR_WEIGHT>
766.998

> <EXACT_MASS>
766.486727704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.7099030702889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.8998942573333313

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700613050486094

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089851345199337

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4469741112065114

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
201.23040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031830
     RDKit          3D
Ginsenoside Rg5
124129  0  0  0  0  0  0  0  0999 V2000
   10.8666    3.2904    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904    1.9758    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3078    1.2131    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    1.5858   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4321    0.4047   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928   -0.5558    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -0.7748    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.7944    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.0840    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.4232    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.1105    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.7609    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0560    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.0540    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.1000   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.1191   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.5897   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.4629   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.6628   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.5142   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.9930   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.0970   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.8735   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.0957   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.1336   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -2.4759   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -2.7146   -2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.5734   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -2.9670   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736   -1.5395   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096   -1.8751   -4.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -0.2802   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832   -0.1245   -2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.1693   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.2251   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    0.8979   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515    1.2984   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    2.2772    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952    3.6143    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    4.5952    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.8876    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343    1.9074    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5444    0.5707    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3041   -0.4386    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    0.6262    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.6135    1.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.4044   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.5849   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0341    0.3737   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.0712    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.1348    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.0209    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    1.4708    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    3.7015    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    3.9544   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7926    3.1090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.8817    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9182    0.3071    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    1.8709    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4008   -1.4311   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.3076   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.7417   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6236   -2.7235   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.7295   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.9717   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -3.3993   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.4968   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -3.8116   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -3.5919   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -1.3604   -4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.7879   -4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.5622   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    0.3797   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.8592   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    1.7729   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3358    2.4070    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6616    2.6554    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    2.1702    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    0.3541    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036   -0.0927    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    1.3807    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.4631    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    1.2756   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.2261   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.3146   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8621    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.0232    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    1.8214    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.3768   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.8615    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.8709    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.0569    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6658    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    2.0744    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.6543    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.8677   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.407  -0.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.741  -0.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.073  -0.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.390   5.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.884   4.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.855   6.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.348   5.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.319   6.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.407   3.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.407   1.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.925   2.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.260   1.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.260  -0.003   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.594  -0.772   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.063  -1.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.925  -0.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.916  -1.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.073   1.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.741   2.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.741   3.847   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.073   4.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.408   3.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.873   4.322   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.777   3.077   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.873   1.832   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.408   2.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.570   0.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.945   2.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.422   4.140   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.929   4.461   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.073   6.157   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.926  -0.003   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.926   1.537   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.261   2.307   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.593   1.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.593  -0.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.261  -0.772   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.261   3.847   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.593   4.617   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.927   2.307   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.927  -0.772   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.261  -2.312   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.593  -3.082   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.927  -2.312   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.262  -3.082   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.262  -4.622   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.927  -5.392   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.593  -4.622   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.594  -2.312   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.929  -3.082   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.594  -5.392   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.927  -6.932   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.261  -5.392   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.843   0.203   0.000  0.00  0.00           C+0
CONECT    1    2   10   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2   18                                                       
CONECT    4    5   29                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   32                                                       
CONECT   15   16                                                            
CONECT   16    1   13   15   17                                             
CONECT   17   16                                                            
CONECT   18    3   19   26   54                                             
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   26                                                  
CONECT   23    7   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   18   22   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    4   28   30                                                  
CONECT   30   29                                                            
CONECT   31   21                                                            
CONECT   32   14   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36   42                                                  
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47   53                                                  
CONECT   49   45   50                                                       
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   18                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0031830
HETATM    1  C1  UNL     1      10.867   3.290   0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.090   1.976   0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.308   1.213   1.882  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.286   1.586  -0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.432   0.405  -0.406  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.393  -0.556   0.674  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.292  -0.775   1.363  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.312  -1.794   2.480  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.990  -0.084   1.172  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.599   0.423   2.555  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.166   0.110   2.782  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.686  -0.761   1.634  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.223  -2.056   2.278  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.869  -1.054   0.797  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.631  -1.100  -0.666  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.770   0.119  -1.306  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.224  -1.590  -0.918  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.307  -0.463  -0.473  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.872  -0.663  -0.890  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.845  -0.514  -2.397  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.310  -1.993  -0.568  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.099  -2.097  -0.980  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.898  -0.874  -1.204  1.00  0.00           C  
HETATM   24  O2  UNL     1      -3.196  -1.096  -0.777  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.154  -1.134  -1.727  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.584  -2.476  -1.820  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.331  -2.715  -2.946  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.521  -3.573  -2.556  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.327  -2.967  -1.616  1.00  0.00           O  
HETATM   30  C26 UNL     1      -5.674  -1.540  -3.775  1.00  0.00           C  
HETATM   31  O5  UNL     1      -6.810  -1.875  -4.548  1.00  0.00           O  
HETATM   32  C27 UNL     1      -6.007  -0.280  -3.048  1.00  0.00           C  
HETATM   33  O6  UNL     1      -7.383  -0.125  -2.863  1.00  0.00           O  
HETATM   34  C28 UNL     1      -5.259  -0.169  -1.706  1.00  0.00           C  
HETATM   35  O7  UNL     1      -6.204  -0.225  -0.739  1.00  0.00           O  
HETATM   36  C29 UNL     1      -6.459   0.898  -0.008  1.00  0.00           C  
HETATM   37  O8  UNL     1      -7.752   1.298  -0.315  1.00  0.00           O  
HETATM   38  C30 UNL     1      -8.277   2.277   0.506  1.00  0.00           C  
HETATM   39  C31 UNL     1      -7.595   3.614   0.285  1.00  0.00           C  
HETATM   40  O9  UNL     1      -8.145   4.595   1.129  1.00  0.00           O  
HETATM   41  C32 UNL     1      -8.260   1.888   1.960  1.00  0.00           C  
HETATM   42  O10 UNL     1      -9.534   1.907   2.462  1.00  0.00           O  
HETATM   43  C33 UNL     1      -7.544   0.571   2.174  1.00  0.00           C  
HETATM   44  O11 UNL     1      -8.304  -0.439   1.591  1.00  0.00           O  
HETATM   45  C34 UNL     1      -6.220   0.626   1.451  1.00  0.00           C  
HETATM   46  O12 UNL     1      -5.604  -0.613   1.585  1.00  0.00           O  
HETATM   47  C35 UNL     1      -1.399   0.404  -0.647  1.00  0.00           C  
HETATM   48  C36 UNL     1      -1.558   1.585  -1.594  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.251   0.786   0.566  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.034   0.374  -0.192  1.00  0.00           C  
HETATM   51  C39 UNL     1       0.052   0.071   1.272  1.00  0.00           C  
HETATM   52  C40 UNL     1       1.390  -0.135   1.872  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.548  -0.021   0.925  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.935   1.471   0.921  1.00  0.00           C  
HETATM   55  H1  UNL     1      10.971   3.702   1.457  1.00  0.00           H  
HETATM   56  H2  UNL     1      10.198   3.954  -0.132  1.00  0.00           H  
HETATM   57  H3  UNL     1      11.793   3.109  -0.098  1.00  0.00           H  
HETATM   58  H4  UNL     1       9.371   0.882   2.342  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.918   0.307   1.647  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.887   1.871   2.595  1.00  0.00           H  
HETATM   61  H7  UNL     1       9.218   2.268  -1.206  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.435   0.631  -0.861  1.00  0.00           H  
HETATM   63  H9  UNL     1       8.909  -0.181  -1.297  1.00  0.00           H  
HETATM   64  H10 UNL     1       9.258  -1.166   0.975  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.321  -2.047   2.845  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.913  -1.400   3.332  1.00  0.00           H  
HETATM   67  H13 UNL     1       7.797  -2.691   2.032  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.028   0.721   0.448  1.00  0.00           H  
HETATM   69  H15 UNL     1       6.260  -0.015   3.362  1.00  0.00           H  
HETATM   70  H16 UNL     1       5.855   1.515   2.592  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.527   1.001   2.956  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.101  -0.430   3.779  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.445  -2.596   1.763  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.012  -1.921   3.381  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.104  -2.769   2.301  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.297  -2.069   1.069  1.00  0.00           H  
HETATM   77  H23 UNL     1       5.326  -1.810  -1.176  1.00  0.00           H  
HETATM   78  H24 UNL     1       5.090   0.071  -2.226  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.995  -2.567  -0.529  1.00  0.00           H  
HETATM   80  H26 UNL     1       3.168  -1.676  -2.033  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.645   0.380  -1.158  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.860  -0.444  -2.850  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.401  -1.431  -2.823  1.00  0.00           H  
HETATM   84  H30 UNL     1       0.193   0.308  -2.756  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.917  -2.742  -1.169  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.455  -2.327   0.473  1.00  0.00           H  
HETATM   87  H33 UNL     1      -1.170  -2.803  -1.870  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.624  -2.724  -0.190  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.898  -0.730  -2.330  1.00  0.00           H  
HETATM   90  H36 UNL     1      -3.623  -0.972  -2.720  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.702  -3.399  -3.593  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.113  -4.497  -2.085  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.167  -3.812  -3.426  1.00  0.00           H  
HETATM   94  H40 UNL     1      -7.881  -3.592  -1.113  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.866  -1.360  -4.537  1.00  0.00           H  
HETATM   96  H42 UNL     1      -7.643  -1.788  -4.041  1.00  0.00           H  
HETATM   97  H43 UNL     1      -5.719   0.562  -3.744  1.00  0.00           H  
HETATM   98  H44 UNL     1      -7.807   0.380  -3.626  1.00  0.00           H  
HETATM   99  H45 UNL     1      -4.832   0.859  -1.716  1.00  0.00           H  
HETATM  100  H46 UNL     1      -5.834   1.773  -0.275  1.00  0.00           H  
HETATM  101  H47 UNL     1      -9.336   2.407   0.209  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.488   3.562   0.415  1.00  0.00           H  
HETATM  103  H49 UNL     1      -7.753   3.991  -0.746  1.00  0.00           H  
HETATM  104  H50 UNL     1      -7.498   4.870   1.830  1.00  0.00           H  
HETATM  105  H51 UNL     1      -7.662   2.655   2.501  1.00  0.00           H  
HETATM  106  H52 UNL     1     -10.222   2.170   1.771  1.00  0.00           H  
HETATM  107  H53 UNL     1      -7.349   0.354   3.222  1.00  0.00           H  
HETATM  108  H54 UNL     1      -9.104  -0.093   1.137  1.00  0.00           H  
HETATM  109  H55 UNL     1      -5.538   1.381   1.887  1.00  0.00           H  
HETATM  110  H56 UNL     1      -4.632  -0.463   1.650  1.00  0.00           H  
HETATM  111  H57 UNL     1      -1.956   1.276  -2.593  1.00  0.00           H  
HETATM  112  H58 UNL     1      -0.656   2.226  -1.654  1.00  0.00           H  
HETATM  113  H59 UNL     1      -2.351   2.315  -1.244  1.00  0.00           H  
HETATM  114  H60 UNL     1      -3.298   0.862   0.132  1.00  0.00           H  
HETATM  115  H61 UNL     1      -2.322   0.023   1.327  1.00  0.00           H  
HETATM  116  H62 UNL     1      -2.053   1.821   0.911  1.00  0.00           H  
HETATM  117  H63 UNL     1       0.464   1.377  -0.328  1.00  0.00           H  
HETATM  118  H64 UNL     1      -0.535   0.861   1.793  1.00  0.00           H  
HETATM  119  H65 UNL     1      -0.544  -0.871   1.428  1.00  0.00           H  
HETATM  120  H66 UNL     1       1.402  -1.057   2.507  1.00  0.00           H  
HETATM  121  H67 UNL     1       1.517   0.666   2.668  1.00  0.00           H  
HETATM  122  H68 UNL     1       2.287   2.074   1.558  1.00  0.00           H  
HETATM  123  H69 UNL     1       3.980   1.654   1.127  1.00  0.00           H  
HETATM  124  H70 UNL     1       2.775   1.868  -0.128  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4    4
CONECT    3   58   59   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8    9
CONECT    8   65   66   67
CONECT    9   10   14   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   53
CONECT   13   73   74   75
CONECT   14   15   76
CONECT   15   16   17   77
CONECT   16   78
CONECT   17   18   79   80
CONECT   18   19   53   81
CONECT   19   20   21   50
CONECT   20   82   83   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   47   89
CONECT   24   25
CONECT   25   26   34   90
CONECT   26   27
CONECT   27   28   30   91
CONECT   28   29   92   93
CONECT   29   94
CONECT   30   31   32   95
CONECT   31   96
CONECT   32   33   34   97
CONECT   33   98
CONECT   34   35   99
CONECT   35   36
CONECT   36   37   45  100
CONECT   37   38
CONECT   38   39   41  101
CONECT   39   40  102  103
CONECT   40  104
CONECT   41   42   43  105
CONECT   42  106
CONECT   43   44   45  107
CONECT   44  108
CONECT   45   46  109
CONECT   46  110
CONECT   47   48   49   50
CONECT   48  111  112  113
CONECT   49  114  115  116
CONECT   50   51  117
CONECT   51   52  118  119
CONECT   52   53  120  121
CONECT   53   54
CONECT   54  122  123  124
END

HMDB0031830
     RDKit          3D
Ginsenoside Rg5
124129  0  0  0  0  0  0  0  0999 V2000
   10.8666    3.2904    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904    1.9758    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3078    1.2131    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858    1.5858   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4321    0.4047   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928   -0.5558    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -0.7748    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -1.7944    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.0840    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.4232    2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    0.1105    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.7609    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0560    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.0540    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.1000   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.1191   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.5897   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.4629   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.6628   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.5142   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.9930   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -2.0970   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.8735   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.0957   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.1336   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -2.4759   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -2.7146   -2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -3.5734   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -2.9670   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736   -1.5395   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096   -1.8751   -4.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -0.2802   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832   -0.1245   -2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.1693   -1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038   -0.2251   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    0.8979   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515    1.2984   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    2.2772    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952    3.6143    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    4.5952    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    1.8876    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5343    1.9074    2.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5444    0.5707    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3041   -0.4386    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    0.6262    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.6135    1.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.4044   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.5849   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.7856    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.3737   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.0712    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.1348    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.0209    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    1.4708    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    3.7015    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    3.9544   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7926    3.1090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.8817    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9182    0.3071    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    1.8709    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    2.2677   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    0.6309   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -0.1807   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576   -1.1664    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -2.0466    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.4000    3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -2.6907    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    0.7209    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.0145    3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.5147    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.0007    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -0.4296    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -2.5956    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -1.9208    3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -2.7693    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -2.0686    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -1.8096   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.0714   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.5669   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.6759   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.3796   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.4435   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -1.4311   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.3076   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.7417   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.3271    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -2.8035   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -2.7235   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.7295   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.9717   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -3.3993   -3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126   -4.4968   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -3.8116   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -3.5919   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -1.3604   -4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.7879   -4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.5622   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067    0.3797   -3.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.8592   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    1.7729   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3358    2.4070    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    3.5617    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533    3.9912   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4975    4.8701    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.6554    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218    2.1702    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3491    0.3541    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036   -0.0927    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    1.3807    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.4631    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    1.2756   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.2261   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    2.3146   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8621    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.0232    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    1.8214    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.3768   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.8615    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.8709    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.0569    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6658    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    2.0744    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.6543    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.8677   -0.1284 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
g-RG5	HMDB
Ginsenoside-RG5	HMDB
Ginsenoside RG5	MeSH

Chemical Formula

C₄₂H₇₀O₁₂

Average Molecular Weight

766.998

Monoisotopic Molecular Weight

766.486727704

IUPAC Name

2-{[4,5-dihydroxy-2-({16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2Z)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

74964-14-0

SMILES

CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-

InChI Key

NJUXRKMKOFXMRX-JJFYIABZSA-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
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031830)
Cell membrane (HMDB: HMDB0031830)

Cellular substructure

Extracellular (HMDB: HMDB0031830)
Membrane (HMDB: HMDB0031830)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031830)

Source

Endogenous

Endogenous (HMDB: HMDB0031830)

Plant

Plant (HMDB: HMDB0031830)

Animal

Animal (HMDB: HMDB0031830)

Exogenous

Food

Food (HMDB: HMDB0031830)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031830)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031830)

Cellular process

Cell signaling (HMDB: HMDB0031830)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031830)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031830)

Nutrient

Nutrient (HMDB: HMDB0031830)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031830)

Emulsifier (HMDB: HMDB0031830)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.076 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	201.23 m³·mol⁻¹	ChemAxon
Polarizability	86.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	269.188	31661259
DarkChem	[M-H]-	257.81	31661259
DeepCCS	[M-2H]-	297.601	30932474
DeepCCS	[M+Na]+	272.172	30932474
AllCCS	[M+H]+	273.6	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	273.8	32859911
AllCCS	[M+Na]+	273.9	32859911
AllCCS	[M-H]-	236.5	32859911
AllCCS	[M+Na-2H]-	242.5	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rg5	CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	3538.0	Standard polar	33892256
Ginsenoside Rg5	CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5080.7	Standard non polar	33892256
Ginsenoside Rg5	CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C	5727.8	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 Rg5 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg5 GC-MS (TBDMS_1_8) - 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 Rg5 10V, Positive-QTOF	splash10-05rd-0100942600-de0444682ea7bc1c50f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 20V, Positive-QTOF	splash10-002o-0200931000-2cdf8f25f9ca12bdc188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 40V, Positive-QTOF	splash10-03dl-2602910000-63aaae62b40d5f8afc92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 10V, Negative-QTOF	splash10-01bm-2400944800-d63cef4b1a4875e06517	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 20V, Negative-QTOF	splash10-01vo-1600921100-a797d432209f00cfcfd5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 40V, Negative-QTOF	splash10-002f-4500900000-6e5790311dd65dbdae08	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 10V, Positive-QTOF	splash10-014i-2102203900-65b3ff6f042563e6e852	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 20V, Positive-QTOF	splash10-014i-9504000400-7fdb491f48528c0f0bbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 40V, Positive-QTOF	splash10-00kb-9601002000-f5aa9a5b47127bf74e26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 10V, Negative-QTOF	splash10-014i-0000002900-1554d0f8754808e700ef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 20V, Negative-QTOF	splash10-066u-6200209800-58f09fdfa99daac203e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg5 40V, Negative-QTOF	splash10-0a4l-9100025000-963cbd2b2d08d8b00412	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008508

KNApSAcK ID

C00033875

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59806994

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 Rg5 (HMDB0031830)

MOL for HMDB0031830 (Ginsenoside Rg5)

3D MOL for HMDB0031830 (Ginsenoside Rg5)

3D SDF for HMDB0031830 (Ginsenoside Rg5)

3D-SDF for HMDB0031830 (Ginsenoside Rg5)

PDB for HMDB0031830 (Ginsenoside Rg5)

3D PDB for HMDB0031830 (Ginsenoside Rg5)

SMILES for HMDB0031830 (Ginsenoside Rg5)

INCHI for HMDB0031830 (Ginsenoside Rg5)

Structure for HMDB0031830 (Ginsenoside Rg5)

3D Structure for HMDB0031830 (Ginsenoside Rg5)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra