Hmdb loader

Showing metabocard for Ginsenoside Rg3 (HMDB0039546)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:02:09 UTC
Update Date2022-03-07 02:56:15 UTC
HMDB IDHMDB0039546
Secondary Accession Numbers
  • HMDB39546
Metabolite Identification
Common NameGinsenoside Rg3
DescriptionGinsenoside Rg3 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rg3 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863395
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039546 (Ginsenoside Rg3)


  Mrv0541 02241215302D          

 55 60  0  0  0  0            999 V2000
    4.7699    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    1.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -4.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -5.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -2.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 40 41  1  0  0  0  0
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 46 47  1  0  0  0  0
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 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039546 (Ginsenoside Rg3)

HMDB0242497
     RDKit          3D
(20R)-Ginsenoside Rg3
127132  0  0  0  0  0  0  0  0999 V2000
    8.7415    4.1873    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043    2.8297    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    2.5136    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.8188    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523    0.4592   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -0.5996    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -1.1457    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.2187    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -1.8236   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.1595    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.7035    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    0.4816    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.4013    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.7309   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.5947   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.9445   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -2.8386   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1146   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -1.1794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.5018   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -2.2470   -1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.5900    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -2.8759   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.5961   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -1.7496   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.3859    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956   -2.6208    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -3.4461   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -4.5470    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318   -3.9309    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -2.8567   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -3.5083   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -1.3748   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -0.8944   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656   -0.6882   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    0.6598   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    1.3385    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862    1.9372    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    2.9059    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431    2.4338    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797    1.5409    3.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404    4.0418    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    5.0699    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    3.5954   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1624    3.9459    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6145    2.1695   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496    2.1590   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.5793   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.7251   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.7234   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.3327   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    0.9183   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.9234   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.2070    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.0565    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    4.4320    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    4.9127    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575    4.1844    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613    3.3980    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    2.1780    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5668    1.7181    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    2.1479   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4372    0.1838   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012    0.5200    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   -0.3952    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -1.5504    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -3.1953    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556   -2.4775    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -1.9381    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -1.2244   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    0.5221   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    1.7727    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    0.3792    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.4944    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.3363    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    1.9786   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.6449   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    2.5865   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -0.5330   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629   -2.3273    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.4221   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -3.1890   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.9433   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.4767    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.6544   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -3.1977   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.6284   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -3.5224    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.3341    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -3.4537    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -3.5238   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.1489    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -0.9204    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -3.9842   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315   -5.2848   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -5.0782    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151   -4.5118    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696   -3.1359   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -2.8589   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -1.1117   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -0.3753   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -0.9573    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761    0.4948    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.3192    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000    3.3186    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    2.0294    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277    1.9041    4.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    4.4802    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497    5.5325    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    4.3082   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7314    3.1773    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525    1.7258   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894    1.8045   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.6717   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.0391   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.5061   -3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.6108   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.7261   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.6971   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.1382    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.1394   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.7674   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.0080   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.4872   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.3736    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.0441    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.5995    2.1835 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
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 13 14  1  0
 13 15  1  0
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 55125  1  0
 55126  1  0
 55127  1  0
M  END
Download

3D SDF for HMDB0039546 (Ginsenoside Rg3)


  Mrv0541 02241215302D          

 55 60  0  0  0  0            999 V2000
    4.7699    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    1.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    4.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -0.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -4.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -5.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -2.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039546

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)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/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3

> <INCHI_KEY>
RWXIFXNRCLMQCD-UHFFFAOYSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.0133

> <EXACT_MASS>
784.49729239

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.70806152297116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9902665136666664

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.69780834369239

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088937100618223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9011008357131507

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
202.06250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039546 (Ginsenoside Rg3)

HMDB0242497
     RDKit          3D
(20R)-Ginsenoside Rg3
127132  0  0  0  0  0  0  0  0999 V2000
    8.7415    4.1873    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3043    2.8297    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    2.5136    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    1.8188    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523    0.4592   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -0.5996    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -1.1457    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.2187    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -1.8236   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -0.1595    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.7035    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    0.4816    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    0.4013    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.7309   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.5947   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.9445   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -2.8386   -1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1146   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -1.1794    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.5018   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -2.2470   -1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.5900    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -2.8759   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.5961   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -1.7496   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.3859    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956   -2.6208    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -3.4461   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -4.5470    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318   -3.9309    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700   -2.8567   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -3.5083   -2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -1.3748   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1757   -0.8944   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656   -0.6882   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    0.6598   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    1.3385    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862    1.9372    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    2.9059    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431    2.4338    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797    1.5409    3.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8499    5.0699    1.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    3.5954   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1624    3.9459    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1496    2.1590   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.5793   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7825    0.9234   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.2070    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.0565    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    4.4320    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    4.9127    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575    4.1844    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0613    3.3980    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    2.1780    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5668    1.7181    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4372    0.1838   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6523   -3.1890   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.9433   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2261   -1.6544   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -3.1977   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.6284   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -3.5224    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6000    3.3186    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4341    4.3082   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7314    3.1773    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525    1.7258   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7894    1.8045   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.6717   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.0391   -3.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0490    2.0080   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.4872   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.3736    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0559    0.5995    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039546 (Ginsenoside Rg3)

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       8.904   6.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   5.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.502   4.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.050   2.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.523   2.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.410  -2.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.013  -0.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.478  -1.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.386   0.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.529   1.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.905   0.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.711   1.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.390   0.952   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.341  -0.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.634  -1.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.936  -2.194   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.768   3.239   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.580  -2.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.218  -3.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.911  -2.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.968  -1.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.024   0.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.580   3.205   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.350   7.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.852   7.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.301   9.423   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.657  -0.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.302  -1.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.245  -2.731   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.112  -3.454   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.419  -2.638   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.365  -1.101   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.671  -0.285   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.617   1.255   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.923   2.071   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.941  -7.979   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.247  -7.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.604  -7.884   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.658  -9.423   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.523  -5.436   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.163  -4.714   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.857  -5.530   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.497  -4.807   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.190  -5.623   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.833  -4.899   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.779  -3.362   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.085  -2.546   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.029  -1.006   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.335  -0.190   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.911  -7.068   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.268  -7.791   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.443  -3.267   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.522  -4.691   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.551  -3.549   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.501  -4.760   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   23                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   11   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    7   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   54                                                  
CONECT   21   14   20   22   27                                             
CONECT   22   21                                                            
CONECT   23    4                                                            
CONECT   24   25                                                            
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38   44                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   37   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   31   45   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   33   47   49                                                  
CONECT   49   48                                                            
CONECT   50   38   42   51                                                  
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   54                                                            
CONECT   54   20   29   53   55                                             
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END
Download

3D PDB for HMDB0039546 (Ginsenoside Rg3)

COMPND    HMDB0242497
HETATM    1  C1  UNL     1       8.742   4.187   0.694  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.304   2.830   0.653  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.621   2.514   1.249  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.621   1.819   0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.152   0.459  -0.002  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.456  -0.600   0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.117  -1.146   0.357  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.872  -2.219   1.403  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.292  -1.824  -0.880  1.00  0.00           O  
HETATM   10  C9  UNL     1       6.067  -0.159   0.180  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.772   0.703   1.348  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.271   0.482   1.563  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.794   0.401   0.112  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.157   1.731  -0.573  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.738  -0.595  -0.430  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.277  -1.945  -0.105  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.912  -2.839  -1.019  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.828  -2.115  -0.520  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.834  -1.179   0.059  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.526  -1.502  -0.618  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.769  -2.247  -1.926  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.229  -2.590   0.173  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.581  -2.876  -0.375  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.382  -1.596  -0.514  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.710  -1.750  -0.619  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.541  -1.386   0.390  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.096  -2.621   0.863  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.439  -3.446  -0.154  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.322  -4.547   0.452  1.00  0.00           C  
HETATM   30  O5  UNL     1      -7.432  -3.931   1.009  1.00  0.00           O  
HETATM   31  C26 UNL     1      -6.070  -2.857  -1.350  1.00  0.00           C  
HETATM   32  O6  UNL     1      -5.632  -3.508  -2.532  1.00  0.00           O  
HETATM   33  C27 UNL     1      -6.033  -1.375  -1.494  1.00  0.00           C  
HETATM   34  O7  UNL     1      -7.176  -0.894  -2.122  1.00  0.00           O  
HETATM   35  C28 UNL     1      -5.766  -0.688  -0.160  1.00  0.00           C  
HETATM   36  O8  UNL     1      -5.719   0.660  -0.201  1.00  0.00           O  
HETATM   37  C29 UNL     1      -6.746   1.338   0.478  1.00  0.00           C  
HETATM   38  O9  UNL     1      -6.186   1.937   1.577  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.905   2.906   2.188  1.00  0.00           C  
HETATM   40  C31 UNL     1      -8.143   2.434   2.909  1.00  0.00           C  
HETATM   41  O10 UNL     1      -7.780   1.541   3.894  1.00  0.00           O  
HETATM   42  C32 UNL     1      -7.140   4.042   1.254  1.00  0.00           C  
HETATM   43  O11 UNL     1      -7.850   5.070   1.892  1.00  0.00           O  
HETATM   44  C33 UNL     1      -7.794   3.595  -0.004  1.00  0.00           C  
HETATM   45  O12 UNL     1      -9.162   3.946   0.118  1.00  0.00           O  
HETATM   46  C34 UNL     1      -7.614   2.170  -0.371  1.00  0.00           C  
HETATM   47  O13 UNL     1      -7.150   2.159  -1.710  1.00  0.00           O  
HETATM   48  C35 UNL     1      -1.708  -0.579  -1.379  1.00  0.00           C  
HETATM   49  C36 UNL     1      -1.757  -0.725  -2.817  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.493   0.723  -1.060  1.00  0.00           C  
HETATM   51  C38 UNL     1      -0.344  -0.333  -0.738  1.00  0.00           C  
HETATM   52  C39 UNL     1       0.268   0.918  -1.236  1.00  0.00           C  
HETATM   53  C40 UNL     1       1.782   0.923  -1.197  1.00  0.00           C  
HETATM   54  C41 UNL     1       2.323   0.207   0.028  1.00  0.00           C  
HETATM   55  C42 UNL     1       1.837   1.056   1.226  1.00  0.00           C  
HETATM   56  H1  UNL     1       8.558   4.432   1.771  1.00  0.00           H  
HETATM   57  H2  UNL     1       9.444   4.913   0.223  1.00  0.00           H  
HETATM   58  H3  UNL     1       7.758   4.184   0.205  1.00  0.00           H  
HETATM   59  H4  UNL     1      11.061   3.398   1.771  1.00  0.00           H  
HETATM   60  H5  UNL     1      11.333   2.178   0.455  1.00  0.00           H  
HETATM   61  H6  UNL     1      10.567   1.718   2.027  1.00  0.00           H  
HETATM   62  H7  UNL     1       7.694   2.148  -0.372  1.00  0.00           H  
HETATM   63  H8  UNL     1       9.437   0.184  -1.075  1.00  0.00           H  
HETATM   64  H9  UNL     1      10.201   0.520   0.460  1.00  0.00           H  
HETATM   65  H10 UNL     1       8.498  -0.395   1.844  1.00  0.00           H  
HETATM   66  H11 UNL     1       9.134  -1.550   0.696  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.571  -3.195   1.005  1.00  0.00           H  
HETATM   68  H13 UNL     1       7.856  -2.478   1.927  1.00  0.00           H  
HETATM   69  H14 UNL     1       6.226  -1.938   2.224  1.00  0.00           H  
HETATM   70  H15 UNL     1       7.150  -1.224  -1.644  1.00  0.00           H  
HETATM   71  H16 UNL     1       6.455   0.522  -0.642  1.00  0.00           H  
HETATM   72  H17 UNL     1       6.011   1.773   1.263  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.251   0.379   2.295  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.133  -0.494   2.036  1.00  0.00           H  
HETATM   75  H20 UNL     1       3.934   1.336   2.123  1.00  0.00           H  
HETATM   76  H21 UNL     1       5.213   1.979  -0.522  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.931   1.645  -1.678  1.00  0.00           H  
HETATM   78  H23 UNL     1       3.606   2.586  -0.198  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.831  -0.533  -1.552  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.363  -2.327   0.896  1.00  0.00           H  
HETATM   81  H26 UNL     1       4.697  -2.422  -1.914  1.00  0.00           H  
HETATM   82  H27 UNL     1       2.652  -3.189  -0.244  1.00  0.00           H  
HETATM   83  H28 UNL     1       2.857  -1.943  -1.616  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.675  -1.477   1.139  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.226  -1.654  -2.713  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.278  -3.198  -1.662  1.00  0.00           H  
HETATM   87  H32 UNL     1      -0.184  -2.628  -2.352  1.00  0.00           H  
HETATM   88  H33 UNL     1       0.390  -3.522   0.125  1.00  0.00           H  
HETATM   89  H34 UNL     1      -0.315  -2.334   1.231  1.00  0.00           H  
HETATM   90  H35 UNL     1      -2.120  -3.454   0.440  1.00  0.00           H  
HETATM   91  H36 UNL     1      -1.629  -3.524  -1.249  1.00  0.00           H  
HETATM   92  H37 UNL     1      -2.248  -1.149   0.530  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.055  -0.920   1.235  1.00  0.00           H  
HETATM   94  H39 UNL     1      -4.502  -3.984  -0.487  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.631  -5.285  -0.286  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.770  -5.078   1.261  1.00  0.00           H  
HETATM   97  H42 UNL     1      -8.215  -4.512   0.848  1.00  0.00           H  
HETATM   98  H43 UNL     1      -7.170  -3.136  -1.313  1.00  0.00           H  
HETATM   99  H44 UNL     1      -5.360  -2.859  -3.218  1.00  0.00           H  
HETATM  100  H45 UNL     1      -5.179  -1.112  -2.157  1.00  0.00           H  
HETATM  101  H46 UNL     1      -6.986  -0.375  -2.938  1.00  0.00           H  
HETATM  102  H47 UNL     1      -6.684  -0.957   0.451  1.00  0.00           H  
HETATM  103  H48 UNL     1      -7.376   0.495   0.899  1.00  0.00           H  
HETATM  104  H49 UNL     1      -6.239   3.319   3.010  1.00  0.00           H  
HETATM  105  H50 UNL     1      -8.600   3.319   3.397  1.00  0.00           H  
HETATM  106  H51 UNL     1      -8.913   2.029   2.223  1.00  0.00           H  
HETATM  107  H52 UNL     1      -7.928   1.904   4.809  1.00  0.00           H  
HETATM  108  H53 UNL     1      -6.126   4.480   1.015  1.00  0.00           H  
HETATM  109  H54 UNL     1      -8.450   5.533   1.246  1.00  0.00           H  
HETATM  110  H55 UNL     1      -7.434   4.308  -0.808  1.00  0.00           H  
HETATM  111  H56 UNL     1      -9.731   3.177   0.282  1.00  0.00           H  
HETATM  112  H57 UNL     1      -8.653   1.726  -0.459  1.00  0.00           H  
HETATM  113  H58 UNL     1      -7.789   1.805  -2.344  1.00  0.00           H  
HETATM  114  H59 UNL     1      -2.153  -1.672  -3.236  1.00  0.00           H  
HETATM  115  H60 UNL     1      -2.423   0.039  -3.337  1.00  0.00           H  
HETATM  116  H61 UNL     1      -0.771  -0.506  -3.279  1.00  0.00           H  
HETATM  117  H62 UNL     1      -1.967   1.611  -1.406  1.00  0.00           H  
HETATM  118  H63 UNL     1      -2.817   0.726  -0.004  1.00  0.00           H  
HETATM  119  H64 UNL     1      -3.446   0.697  -1.675  1.00  0.00           H  
HETATM  120  H65 UNL     1      -0.707  -0.138   0.320  1.00  0.00           H  
HETATM  121  H66 UNL     1      -0.098   1.139  -2.284  1.00  0.00           H  
HETATM  122  H67 UNL     1      -0.133   1.767  -0.646  1.00  0.00           H  
HETATM  123  H68 UNL     1       2.049   2.008  -1.218  1.00  0.00           H  
HETATM  124  H69 UNL     1       2.137   0.487  -2.147  1.00  0.00           H  
HETATM  125  H70 UNL     1       0.785   1.374   1.092  1.00  0.00           H  
HETATM  126  H71 UNL     1       2.350   2.044   1.252  1.00  0.00           H  
HETATM  127  H72 UNL     1       2.056   0.600   2.184  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4    4
CONECT    3   59   60   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    9   10
CONECT    8   67   68   69
CONECT    9   70
CONECT   10   11   15   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   15   54
CONECT   14   76   77   78
CONECT   15   16   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82   83
CONECT   19   20   54   84
CONECT   20   21   22   51
CONECT   21   85   86   87
CONECT   22   23   88   89
CONECT   23   24   90   91
CONECT   24   25   48   92
CONECT   25   26
CONECT   26   27   35   93
CONECT   27   28
CONECT   28   29   31   94
CONECT   29   30   95   96
CONECT   30   97
CONECT   31   32   33   98
CONECT   32   99
CONECT   33   34   35  100
CONECT   34  101
CONECT   35   36  102
CONECT   36   37
CONECT   37   38   46  103
CONECT   38   39
CONECT   39   40   42  104
CONECT   40   41  105  106
CONECT   41  107
CONECT   42   43   44  108
CONECT   43  109
CONECT   44   45   46  110
CONECT   45  111
CONECT   46   47  112
CONECT   47  113
CONECT   48   49   50   51
CONECT   49  114  115  116
CONECT   50  117  118  119
CONECT   51   52  120
CONECT   52   53  121  122
CONECT   53   54  123  124
CONECT   54   55
CONECT   55  125  126  127
END
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SMILES for HMDB0039546 (Ginsenoside Rg3)

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
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INCHI for HMDB0039546 (Ginsenoside Rg3)

InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(20S)-PropanaxadiolHMDB
Ginsenoside RG(3)HMDB
20(S)-Ginsenoside RG(3)HMDB
3-O-beta-D-Glucopyranosyl-(1->2)-beta-D-glucopyranosyldammar-24-ene-3beta,12beta,20S-triolMeSH
Ginsenoside 20-RG3MeSH
20S-Ginsenoside RG3MeSH
S-Ginsenoside RG3MeSH
20(R)-Ginsenoside RG(3)MeSH
Ginsenoside RG3MeSH
Chemical FormulaC42H72O13
Average Molecular Weight785.0133
Monoisotopic Molecular Weight784.49729239
IUPAC Name2-[(4,5-dihydroxy-2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number14197-60-5
SMILES
CC(C)=CCCC(C)(O)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/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
InChI KeyRWXIFXNRCLMQCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroidal glycoside
  • 20-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.099 g/LALOGPS
logP2.27ALOGPS
logP1.99ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area218.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity202.06 m³·mol⁻¹ChemAxon
Polarizability88.71 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+270.83831661259
DarkChem[M-H]-258.04331661259
DeepCCS[M-2H]-299.96930932474
DeepCCS[M+Na]+274.41330932474
AllCCS[M+H]+274.332859911
AllCCS[M+H-H2O]+274.132859911
AllCCS[M+NH4]+274.432859911
AllCCS[M+Na]+274.432859911
AllCCS[M-H]-238.832859911
AllCCS[M+Na-2H]-245.032859911
AllCCS[M+HCOO]-251.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ginsenoside Rg3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C3556.5Standard polar33892256
Ginsenoside Rg3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C5119.7Standard non polar33892256
Ginsenoside Rg3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C5838.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ginsenoside Rg3,1TMS,isomer #1CC(C)=CCCC(C)(O[Si](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)C3CCC12C5923.4Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #1CC(C)=CCCC(C)(O[Si](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)C3CCC12C5516.7Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #2CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5902.0Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #2CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5435.9Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5966.7Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5536.2Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #4CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5964.1Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #4CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5498.6Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #5CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5972.5Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #5CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5474.7Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #6CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(C)(C)C3CCC12C5959.1Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #6CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C(C)(C)C3CCC12C5547.3Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #7CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(C)(C)C3CCC12C5970.1Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #7CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C(C)(C)C3CCC12C5485.3Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #8CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(C)(C)C3CCC12C5960.7Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #8CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C(C)(C)C3CCC12C5469.8Standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #9CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(C)(C)C3CCC12C5947.1Semi standard non polar33892256
Ginsenoside Rg3,1TMS,isomer #9CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C(C)(C)C3CCC12C5494.6Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #1CC(C)=CCCC(C)(O[Si](C)(C)C(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)C3CCC12C6130.5Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #1CC(C)=CCCC(C)(O[Si](C)(C)C(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)C3CCC12C5749.4Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #2CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C6120.7Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #2CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5664.1Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C6135.5Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #3CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5761.9Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #4CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C6193.3Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #4CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5718.0Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #5CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C6198.3Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #5CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C5694.2Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #6CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(C)(C)C3CCC12C6125.2Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #6CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C(C)(C)C3CCC12C5776.5Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #7CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C)(C)C3CCC12C6201.2Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #7CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(C)(C)C3CCC12C5709.2Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #8CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C)(C)C3CCC12C6187.9Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #8CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(C)(C)C3CCC12C5689.2Standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #9CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C6174.0Semi standard non polar33892256
Ginsenoside Rg3,1TBDMS,isomer #9CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(C)(C)C3CCC12C5714.6Standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-6cad35fcf6f2a4e5f1fa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-1700001900-fb630b7936bac95faf722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0100000900-5add41801d1b174622f92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0300001900-38b430171668c48db6442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-b6be6d2b1e555b2b15a22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-6888ea5f3d88fec7aacd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-5f27b30935f1e5d7b7952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-2ade2cb5ef249d367f8d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-f8ed6d33fdb661d929132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-1400003900-fcff744a61411f064c862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-0udi-3901100000-a8621455af5e27f085bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Negative-QTOFsplash10-001i-0100000900-dc4011e9b9c0b7686d822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0700103900-1dfac3bde0a4ead35d782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-0ufr-3901100000-48278bcb5ea65c57e50d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-1500001900-5fc4a0e40d9920b0e8d32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-03di-1901100000-b6871ba8a802f0bd7fa92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-0zfr-3901200000-5a3d1ed3081bd4af16e42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-0udi-5900100000-e3f40d60ae656a0127762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside Rg3 6V, Positive-QTOFsplash10-001i-0000000900-3d886264f7e0c5fbfd802021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 10V, Positive-QTOFsplash10-07bo-0100915800-cfb7da67c4a0ab821bf12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 20V, Positive-QTOFsplash10-06r6-0101904100-bee1910d421f997767362015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 40V, Positive-QTOFsplash10-03di-2301902100-f648dec5ddc13f98d2c22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 10V, Negative-QTOFsplash10-0kx3-1500918800-cac4373dd1b84ab804132015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 20V, Negative-QTOFsplash10-0m06-1700914200-f9feb17b421146db9ba02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside Rg3 40V, Negative-QTOFsplash10-0a4l-4600900000-a6f75561d389bc04cffe2015-04-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019165
KNApSAcK IDC00029439
Chemspider ID24785442
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12901617
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.