Hmdb loader

Showing metabocard for Koryoginsenoside Rg2 (HMDB0041327)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:41 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041327
Secondary Accession Numbers
  • HMDB41327
Metabolite Identification
Common NameKoryoginsenoside Rg2
DescriptionKoryoginsenoside Rg2 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Koryoginsenoside Rg2 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863650
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041327 (Koryoginsenoside Rg2)


  Mrv0541 05061312342D          

 78 85  0  0  0  0            999 V2000
    9.1108    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    5.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557    1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    5.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    4.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    6.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    7.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    5.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9611    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    3.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6645    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    6.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    4.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    6.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    8.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    3.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    5.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    4.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761    2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    5.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    4.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 23 10  1  0  0  0  0
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 37 33  1  0  0  0  0
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 46 42  1  0  0  0  0
 47 43  1  0  0  0  0
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 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
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 50  4  1  0  0  0  0
 50 29  1  0  0  0  0
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 51 15  1  0  0  0  0
 51 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52  6  1  0  0  0  0
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 78 47  1  0  0  0  0
 78 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041327 (Koryoginsenoside Rg2)

HMDB0041327
     RDKit          3D
Koryoginsenoside Rg2
170177  0  0  0  0  0  0  0  0999 V2000
    5.6757   -6.6933    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -6.0258   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -5.0792   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -7.0065   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -5.2668   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -4.2250    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.9357   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -1.8741    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -2.5616    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.8201    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.2382   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008    0.3420   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.3554   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    1.6307   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264    1.8745   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060    3.0505   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    2.8105   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    3.2642   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618    2.7019   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    1.2996   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    4.7690   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.1585    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    5.2223   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    5.8547   -1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1110   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108    3.5590    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.0457   -2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    0.3339   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.4812   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    1.5744   -3.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8890   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    2.3014   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -1.7302    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.6138    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.5965    3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.4370    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9082    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.5869    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.5096    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.2136   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.8766    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.7775    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.7332    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.0439    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.4607   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.6592   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    0.7822    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.1921    0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    0.2492    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -0.0336    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8036   -1.2281    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991   -2.3926    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -2.6270    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4299   -1.6204   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9376   -2.8922   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -1.5000   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -1.6132   -2.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693   -0.0815   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801    0.7913   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    1.5669   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0204    1.3400   -3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1729    1.5706   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4201    1.2740   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940   -0.0387   -3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3189    2.9316   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7567    3.9046   -2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0577    3.3763   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1438    4.6861   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8989    3.0505   -2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    3.5031   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    0.8447    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    0.2081    2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    2.3458    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    0.4475    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    0.4969    3.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041327 (Koryoginsenoside Rg2)


  Mrv0541 05061312342D          

 78 85  0  0  0  0            999 V2000
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    2.5133    8.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    3.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    5.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    4.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761    2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    5.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    5.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    4.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 30 18  1  0  0  0  0
 31 12  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 36  1  0  0  0  0
 40 35  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  1  0  0  0  0
 43 39  1  0  0  0  0
 44 40  1  0  0  0  0
 45 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48 44  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 13  1  0  0  0  0
 50  3  1  0  0  0  0
 50  4  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
 51  5  1  0  0  0  0
 51 15  1  0  0  0  0
 51 29  1  0  0  0  0
 51 30  1  0  0  0  0
 52  6  1  0  0  0  0
 52 17  1  0  0  0  0
 52 30  1  0  0  0  0
 53  7  1  0  0  0  0
 53 16  1  0  0  0  0
 53 32  1  0  0  0  0
 53 52  1  0  0  0  0
 54  8  1  0  0  0  0
 54 14  1  0  0  0  0
 54 23  1  0  0  0  0
 55 19  1  0  0  0  0
 56 20  1  0  0  0  0
 57 21  1  0  0  0  0
 58 24  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
 61 35  1  0  0  0  0
 62 36  1  0  0  0  0
 63 37  1  0  0  0  0
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 65 39  1  0  0  0  0
 66 40  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 70 49  1  0  0  0  0
 71 22  1  0  0  0  0
 71 45  1  0  0  0  0
 72 25  1  0  0  0  0
 72 45  1  0  0  0  0
 73 26  1  0  0  0  0
 73 46  1  0  0  0  0
 74 27  1  0  0  0  0
 74 48  1  0  0  0  0
 75 28  1  0  0  0  0
 75 47  1  0  0  0  0
 76 31  1  0  0  0  0
 76 48  1  0  0  0  0
 77 44  1  0  0  0  0
 77 46  1  0  0  0  0
 78 47  1  0  0  0  0
 78 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C\C=C\C(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)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/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,14,23-48,55-70H,10-13,15-22H2,1-8H3/b14-9+

> <INCHI_KEY>
IJQCDXJUXSOKKW-NTEUORMPSA-N

> <FORMULA>
C54H92O24

> <MOLECULAR_WEIGHT>
1125.2939

> <EXACT_MASS>
1124.597853872

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
119.3916973097923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.822954178000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.184962178610466

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751421021182779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719488306

> <JCHEM_POLAR_SURFACE_AREA>
397.52000000000015

> <JCHEM_REFRACTIVITY>
268.8378000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041327 (Koryoginsenoside Rg2)

HMDB0041327
     RDKit          3D
Koryoginsenoside Rg2
170177  0  0  0  0  0  0  0  0999 V2000
    5.6757   -6.6933    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -6.0258   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -5.0792   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -7.0065   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -5.2668   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -4.2250    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.9357   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -1.8741    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767   -2.5616    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.8201    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    0.2382   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008    0.3420   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.3554   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    1.6307   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264    1.8745   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060    3.0505   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    2.8105   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    3.2642   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618    2.7019   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    1.2996   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    4.7690   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.1585    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    5.2223   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    5.8547   -1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1110   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108    3.5590    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.0457   -2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    0.3339   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.4812   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    1.5744   -3.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.8890   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    2.3014   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -1.7302    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.6138    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.5965    3.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.4370    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9082    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.5869    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.5096    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.2136   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -1.8766    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.7775    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.7332    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.0439    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.4607   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.6592   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    0.7822    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.1921    0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    0.2492    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   -0.0336    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8036   -1.2281    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991   -2.3926    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -2.6270    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4299   -1.6204   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9376   -2.8922   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -1.5000   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -1.6132   -2.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693   -0.0815   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801    0.7913   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9189    1.5669   -2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0204    1.3400   -3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1729    1.5706   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4201    1.2740   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940   -0.0387   -3.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3189    2.9316   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7567    3.9046   -2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0577    3.3763   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1438    4.6861   -0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8989    3.0505   -2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806    3.5031   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    0.8447    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    0.2081    2.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    2.3458    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    0.4475    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    0.4969    3.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    0.4846    3.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.7145    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.9085    3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056   -7.6560    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -6.8456    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -6.0328    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -4.0592   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401   -5.0327   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987   -5.4147   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -7.3107   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -6.0152   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -4.7989   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -4.6021    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.6811   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.7771    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -3.0590    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.2312    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0437    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.4252   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    2.4902   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866    1.5694   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    3.4648   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3761    2.8929    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569    2.9537   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8009    3.0370    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743    0.9822    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305    5.1907   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2524    5.6612    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    6.0004    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    5.7616   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648    4.5516   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345    4.0289    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440   -1.1731   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -0.2523   -3.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.2598   -3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    1.7535   -3.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.6791   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041327 (Koryoginsenoside Rg2)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.007   4.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.074   2.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.378  -2.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.399  -2.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.708   2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.392   2.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.877   0.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.114   6.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.433   3.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.079   2.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.053  -1.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.045   0.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.899   2.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.108   4.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.377   1.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.178   1.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.384  -0.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.040   3.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.057   9.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029   6.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.617  -1.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.596   9.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.171   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.372   3.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.199  10.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365   5.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.285  -0.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.062   9.034   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.717  -0.728   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.044   1.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.050  -0.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.707   3.133   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.874  12.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.697   6.191   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.289   0.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.204  10.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.016  13.460   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.033   5.425   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.670   9.595   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.042   1.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.482  12.988   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.037   3.885   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.994   8.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.378   0.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.806  11.483   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.706   3.111   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.852   7.056   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.382  -0.743   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.040   3.663   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.385  -1.502   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.713   0.812   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.380   0.819   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.712   1.593   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.643   5.079   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.591  10.359   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.302   5.410   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.612  -3.064   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.367   5.439   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.408  12.898   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.693   7.731   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.625   1.557   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.879  11.573   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.691  14.966   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.364   6.198   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.811  10.629   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.038   3.104   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       7.623  14.022   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.373   3.118   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.460   7.618   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      19.182   4.697   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.272  11.011   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.664  10.449   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.370   3.877   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.051  -1.516   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.387   7.528   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       3.718  -1.509   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.710   1.571   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.177   5.551   0.000  0.00  0.00           O+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   13   14                                                       
CONECT   10   16   23                                                       
CONECT   11   17   29                                                       
CONECT   12   15   31                                                       
CONECT   13    9   49                                                       
CONECT   14    9   54                                                       
CONECT   15   12   51                                                       
CONECT   16   10   53                                                       
CONECT   17   11   52                                                       
CONECT   18   24   30                                                       
CONECT   19   25   55                                                       
CONECT   20   26   56                                                       
CONECT   21   27   57                                                       
CONECT   22   28   71                                                       
CONECT   23   10   32   54                                                  
CONECT   24   18   32   58                                                  
CONECT   25   19   33   72                                                  
CONECT   26   20   34   73                                                  
CONECT   27   21   35   74                                                  
CONECT   28   22   36   75                                                  
CONECT   29   11   50   51                                                  
CONECT   30   18   51   52                                                  
CONECT   31   12   50   76                                                  
CONECT   32   23   24   53                                                  
CONECT   33   25   37   59                                                  
CONECT   34   26   38   60                                                  
CONECT   35   27   40   61                                                  
CONECT   36   28   39   62                                                  
CONECT   37   33   41   63                                                  
CONECT   38   34   42   64                                                  
CONECT   39   36   43   65                                                  
CONECT   40   35   44   66                                                  
CONECT   41   37   45   67                                                  
CONECT   42   38   46   68                                                  
CONECT   43   39   47   69                                                  
CONECT   44   40   48   77                                                  
CONECT   45   41   71   72                                                  
CONECT   46   42   73   77                                                  
CONECT   47   43   75   78                                                  
CONECT   48   44   74   76                                                  
CONECT   49    1    2   13   70                                             
CONECT   50    3    4   29   31                                             
CONECT   51    5   15   29   30                                             
CONECT   52    6   17   30   53                                             
CONECT   53    7   16   32   52                                             
CONECT   54    8   14   23   78                                             
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   49                                                            
CONECT   71   22   45                                                       
CONECT   72   25   45                                                       
CONECT   73   26   46                                                       
CONECT   74   27   48                                                       
CONECT   75   28   47                                                       
CONECT   76   31   48                                                       
CONECT   77   44   46                                                       
CONECT   78   47   54                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END
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3D PDB for HMDB0041327 (Koryoginsenoside Rg2)

COMPND    HMDB0041327
HETATM    1  C1  UNL     1       5.676  -6.693   0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.385  -6.026  -1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.522  -5.079  -1.387  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.318  -7.007  -2.063  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.065  -5.267  -1.011  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.198  -4.225   0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.067  -2.936  -0.167  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.198  -1.874   0.903  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.277  -2.562   1.871  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.657  -0.820   0.391  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.107   0.238  -0.085  1.00  0.00           C  
HETATM   12  O3  UNL     1       6.501   0.342  -0.246  1.00  0.00           O  
HETATM   13  C10 UNL     1       7.050   0.355  -1.445  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.806   1.631  -1.800  1.00  0.00           C  
HETATM   15  O4  UNL     1       8.826   1.875  -0.886  1.00  0.00           O  
HETATM   16  C12 UNL     1       9.506   3.051  -1.232  1.00  0.00           C  
HETATM   17  O5  UNL     1      10.848   2.810  -1.480  1.00  0.00           O  
HETATM   18  C13 UNL     1      11.683   3.264  -0.461  1.00  0.00           C  
HETATM   19  C14 UNL     1      13.062   2.702  -0.703  1.00  0.00           C  
HETATM   20  O6  UNL     1      12.937   1.300  -0.675  1.00  0.00           O  
HETATM   21  C15 UNL     1      11.699   4.769  -0.384  1.00  0.00           C  
HETATM   22  O7  UNL     1      12.432   5.159   0.735  1.00  0.00           O  
HETATM   23  C16 UNL     1      10.260   5.222  -0.330  1.00  0.00           C  
HETATM   24  O8  UNL     1       9.983   5.855  -1.548  1.00  0.00           O  
HETATM   25  C17 UNL     1       9.279   4.111  -0.165  1.00  0.00           C  
HETATM   26  O9  UNL     1       9.211   3.559   1.088  1.00  0.00           O  
HETATM   27  C18 UNL     1       6.215  -0.046  -2.631  1.00  0.00           C  
HETATM   28  O10 UNL     1       6.901   0.334  -3.786  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.824   0.481  -2.580  1.00  0.00           C  
HETATM   30  O11 UNL     1       4.752   1.574  -3.466  1.00  0.00           O  
HETATM   31  C20 UNL     1       4.366   0.889  -1.232  1.00  0.00           C  
HETATM   32  O12 UNL     1       4.450   2.301  -1.160  1.00  0.00           O  
HETATM   33  C21 UNL     1       3.022  -1.730   1.769  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.253  -0.614   2.819  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.870  -0.596   3.525  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.047  -0.437   2.284  1.00  0.00           C  
HETATM   37  C25 UNL     1       1.370   0.908   1.762  1.00  0.00           C  
HETATM   38  C26 UNL     1       1.644  -1.587   1.434  1.00  0.00           C  
HETATM   39  C27 UNL     1       1.027  -1.510   0.120  1.00  0.00           C  
HETATM   40  O13 UNL     1       0.856  -0.214  -0.423  1.00  0.00           O  
HETATM   41  C28 UNL     1      -0.483  -1.877   0.280  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.057  -0.778   1.108  1.00  0.00           C  
HETATM   43  C30 UNL     1      -2.575  -0.733   1.110  1.00  0.00           C  
HETATM   44  C31 UNL     1      -3.185  -2.044   1.484  1.00  0.00           C  
HETATM   45  C32 UNL     1      -3.005  -0.461  -0.322  1.00  0.00           C  
HETATM   46  C33 UNL     1      -3.966   0.659  -0.494  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.048   0.782   0.514  1.00  0.00           C  
HETATM   48  O14 UNL     1      -6.012  -0.192   0.383  1.00  0.00           O  
HETATM   49  C35 UNL     1      -7.288   0.249   0.143  1.00  0.00           C  
HETATM   50  O15 UNL     1      -8.167  -0.034   1.150  1.00  0.00           O  
HETATM   51  C36 UNL     1      -8.804  -1.228   1.152  1.00  0.00           C  
HETATM   52  C37 UNL     1      -7.999  -2.393   1.706  1.00  0.00           C  
HETATM   53  O16 UNL     1      -6.851  -2.627   0.988  1.00  0.00           O  
HETATM   54  C38 UNL     1      -9.430  -1.620  -0.188  1.00  0.00           C  
HETATM   55  O17 UNL     1      -9.938  -2.892  -0.073  1.00  0.00           O  
HETATM   56  C39 UNL     1      -8.403  -1.500  -1.295  1.00  0.00           C  
HETATM   57  O18 UNL     1      -9.054  -1.613  -2.521  1.00  0.00           O  
HETATM   58  C40 UNL     1      -7.869  -0.081  -1.196  1.00  0.00           C  
HETATM   59  O19 UNL     1      -8.980   0.791  -1.343  1.00  0.00           O  
HETATM   60  C41 UNL     1      -8.919   1.567  -2.467  1.00  0.00           C  
HETATM   61  O20 UNL     1     -10.020   1.340  -3.284  1.00  0.00           O  
HETATM   62  C42 UNL     1     -11.173   1.571  -2.579  1.00  0.00           C  
HETATM   63  C43 UNL     1     -12.420   1.274  -3.385  1.00  0.00           C  
HETATM   64  O21 UNL     1     -12.494  -0.039  -3.806  1.00  0.00           O  
HETATM   65  C44 UNL     1     -11.319   2.932  -1.988  1.00  0.00           C  
HETATM   66  O22 UNL     1     -11.757   3.905  -2.854  1.00  0.00           O  
HETATM   67  C45 UNL     1     -10.058   3.376  -1.281  1.00  0.00           C  
HETATM   68  O23 UNL     1     -10.144   4.686  -0.887  1.00  0.00           O  
HETATM   69  C46 UNL     1      -8.899   3.051  -2.163  1.00  0.00           C  
HETATM   70  O24 UNL     1      -7.681   3.503  -1.714  1.00  0.00           O  
HETATM   71  C47 UNL     1      -4.413   0.845   1.888  1.00  0.00           C  
HETATM   72  C48 UNL     1      -5.305   0.208   2.900  1.00  0.00           C  
HETATM   73  C49 UNL     1      -4.413   2.346   2.264  1.00  0.00           C  
HETATM   74  C50 UNL     1      -2.985   0.448   1.905  1.00  0.00           C  
HETATM   75  C51 UNL     1      -2.450   0.497   3.322  1.00  0.00           C  
HETATM   76  C52 UNL     1      -0.965   0.485   3.253  1.00  0.00           C  
HETATM   77  C53 UNL     1      -0.421  -0.715   2.467  1.00  0.00           C  
HETATM   78  C54 UNL     1      -0.739  -1.908   3.285  1.00  0.00           C  
HETATM   79  H1  UNL     1       6.206  -7.656   0.135  1.00  0.00           H  
HETATM   80  H2  UNL     1       4.764  -6.846   0.858  1.00  0.00           H  
HETATM   81  H3  UNL     1       6.371  -6.033   0.832  1.00  0.00           H  
HETATM   82  H4  UNL     1       6.111  -4.059  -1.527  1.00  0.00           H  
HETATM   83  H5  UNL     1       7.240  -5.033  -0.545  1.00  0.00           H  
HETATM   84  H6  UNL     1       7.099  -5.415  -2.281  1.00  0.00           H  
HETATM   85  H7  UNL     1       4.374  -7.311  -2.123  1.00  0.00           H  
HETATM   86  H8  UNL     1       3.285  -6.015  -0.760  1.00  0.00           H  
HETATM   87  H9  UNL     1       3.916  -4.799  -2.006  1.00  0.00           H  
HETATM   88  H10 UNL     1       4.406  -4.602   1.039  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.858  -2.681  -1.189  1.00  0.00           H  
HETATM   90  H12 UNL     1       5.622  -1.777   2.573  1.00  0.00           H  
HETATM   91  H13 UNL     1       6.023  -3.059   1.280  1.00  0.00           H  
HETATM   92  H14 UNL     1       4.645  -3.231   2.479  1.00  0.00           H  
HETATM   93  H15 UNL     1       5.012   1.044   0.755  1.00  0.00           H  
HETATM   94  H16 UNL     1       7.885  -0.425  -1.432  1.00  0.00           H  
HETATM   95  H17 UNL     1       7.112   2.490  -1.832  1.00  0.00           H  
HETATM   96  H18 UNL     1       8.287   1.569  -2.797  1.00  0.00           H  
HETATM   97  H19 UNL     1       9.060   3.465  -2.161  1.00  0.00           H  
HETATM   98  H20 UNL     1      11.376   2.893   0.550  1.00  0.00           H  
HETATM   99  H21 UNL     1      13.357   2.954  -1.739  1.00  0.00           H  
HETATM  100  H22 UNL     1      13.801   3.037   0.058  1.00  0.00           H  
HETATM  101  H23 UNL     1      13.174   0.982   0.239  1.00  0.00           H  
HETATM  102  H24 UNL     1      12.230   5.191  -1.275  1.00  0.00           H  
HETATM  103  H25 UNL     1      13.252   5.661   0.493  1.00  0.00           H  
HETATM  104  H26 UNL     1      10.122   6.000   0.466  1.00  0.00           H  
HETATM  105  H27 UNL     1      10.719   5.762  -2.193  1.00  0.00           H  
HETATM  106  H28 UNL     1       8.265   4.552  -0.373  1.00  0.00           H  
HETATM  107  H29 UNL     1       8.534   4.029   1.625  1.00  0.00           H  
HETATM  108  H30 UNL     1       6.144  -1.173  -2.679  1.00  0.00           H  
HETATM  109  H31 UNL     1       7.664  -0.252  -3.982  1.00  0.00           H  
HETATM  110  H32 UNL     1       4.089  -0.260  -3.002  1.00  0.00           H  
HETATM  111  H33 UNL     1       5.592   1.754  -3.925  1.00  0.00           H  
HETATM  112  H34 UNL     1       3.287   0.679  -1.134  1.00  0.00           H  
HETATM  113  H35 UNL     1       3.850   2.606  -0.437  1.00  0.00           H  
HETATM  114  H36 UNL     1       3.080  -2.629   2.515  1.00  0.00           H  
HETATM  115  H37 UNL     1       4.054  -0.876   3.525  1.00  0.00           H  
HETATM  116  H38 UNL     1       3.490   0.343   2.394  1.00  0.00           H  
HETATM  117  H39 UNL     1       1.873   0.248   4.213  1.00  0.00           H  
HETATM  118  H40 UNL     1       1.878  -1.577   4.006  1.00  0.00           H  
HETATM  119  H41 UNL     1       1.736   1.626   2.561  1.00  0.00           H  
HETATM  120  H42 UNL     1       0.561   1.472   1.263  1.00  0.00           H  
HETATM  121  H43 UNL     1       2.215   0.939   1.009  1.00  0.00           H  
HETATM  122  H44 UNL     1       1.074  -2.471   1.922  1.00  0.00           H  
HETATM  123  H45 UNL     1       1.360  -2.224  -0.644  1.00  0.00           H  
HETATM  124  H46 UNL     1       1.056  -0.243  -1.405  1.00  0.00           H  
HETATM  125  H47 UNL     1      -0.865  -1.853  -0.751  1.00  0.00           H  
HETATM  126  H48 UNL     1      -0.586  -2.880   0.670  1.00  0.00           H  
HETATM  127  H49 UNL     1      -0.797   0.165   0.534  1.00  0.00           H  
HETATM  128  H50 UNL     1      -3.375  -2.235   2.526  1.00  0.00           H  
HETATM  129  H51 UNL     1      -4.187  -2.119   0.969  1.00  0.00           H  
HETATM  130  H52 UNL     1      -2.597  -2.843   0.944  1.00  0.00           H  
HETATM  131  H53 UNL     1      -2.115  -0.211  -0.976  1.00  0.00           H  
HETATM  132  H54 UNL     1      -3.429  -1.365  -0.809  1.00  0.00           H  
HETATM  133  H55 UNL     1      -3.446   1.649  -0.684  1.00  0.00           H  
HETATM  134  H56 UNL     1      -4.488   0.486  -1.485  1.00  0.00           H  
HETATM  135  H57 UNL     1      -5.597   1.751   0.303  1.00  0.00           H  
HETATM  136  H58 UNL     1      -7.207   1.388   0.133  1.00  0.00           H  
HETATM  137  H59 UNL     1      -9.686  -1.128   1.848  1.00  0.00           H  
HETATM  138  H60 UNL     1      -8.593  -3.333   1.689  1.00  0.00           H  
HETATM  139  H61 UNL     1      -7.801  -2.180   2.775  1.00  0.00           H  
HETATM  140  H62 UNL     1      -6.634  -3.608   0.888  1.00  0.00           H  
HETATM  141  H63 UNL     1     -10.250  -0.919  -0.404  1.00  0.00           H  
HETATM  142  H64 UNL     1     -10.019  -3.319  -0.985  1.00  0.00           H  
HETATM  143  H65 UNL     1      -7.585  -2.217  -1.224  1.00  0.00           H  
HETATM  144  H66 UNL     1      -9.993  -1.311  -2.373  1.00  0.00           H  
HETATM  145  H67 UNL     1      -7.214   0.094  -2.044  1.00  0.00           H  
HETATM  146  H68 UNL     1      -7.990   1.344  -3.066  1.00  0.00           H  
HETATM  147  H69 UNL     1     -11.195   0.843  -1.724  1.00  0.00           H  
HETATM  148  H70 UNL     1     -13.292   1.505  -2.740  1.00  0.00           H  
HETATM  149  H71 UNL     1     -12.512   1.931  -4.275  1.00  0.00           H  
HETATM  150  H72 UNL     1     -12.994  -0.568  -3.131  1.00  0.00           H  
HETATM  151  H73 UNL     1     -12.109   2.852  -1.187  1.00  0.00           H  
HETATM  152  H74 UNL     1     -11.525   3.786  -3.788  1.00  0.00           H  
HETATM  153  H75 UNL     1      -9.992   2.757  -0.351  1.00  0.00           H  
HETATM  154  H76 UNL     1      -9.481   4.833  -0.148  1.00  0.00           H  
HETATM  155  H77 UNL     1      -9.091   3.570  -3.146  1.00  0.00           H  
HETATM  156  H78 UNL     1      -6.987   3.192  -2.326  1.00  0.00           H  
HETATM  157  H79 UNL     1      -6.255   0.817   3.008  1.00  0.00           H  
HETATM  158  H80 UNL     1      -5.649  -0.814   2.647  1.00  0.00           H  
HETATM  159  H81 UNL     1      -4.900   0.171   3.912  1.00  0.00           H  
HETATM  160  H82 UNL     1      -3.480   2.831   1.904  1.00  0.00           H  
HETATM  161  H83 UNL     1      -4.533   2.484   3.341  1.00  0.00           H  
HETATM  162  H84 UNL     1      -5.268   2.861   1.749  1.00  0.00           H  
HETATM  163  H85 UNL     1      -2.429   1.312   1.406  1.00  0.00           H  
HETATM  164  H86 UNL     1      -2.725   1.536   3.683  1.00  0.00           H  
HETATM  165  H87 UNL     1      -2.911  -0.187   4.021  1.00  0.00           H  
HETATM  166  H88 UNL     1      -0.580   0.372   4.308  1.00  0.00           H  
HETATM  167  H89 UNL     1      -0.620   1.446   2.886  1.00  0.00           H  
HETATM  168  H90 UNL     1      -1.040  -2.818   2.724  1.00  0.00           H  
HETATM  169  H91 UNL     1       0.047  -2.283   3.968  1.00  0.00           H  
HETATM  170  H92 UNL     1      -1.596  -1.721   4.004  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    4    5
CONECT    3   82   83   84
CONECT    4   85
CONECT    5    6   86   87
CONECT    6    7    7   88
CONECT    7    8   89
CONECT    8    9   10   33
CONECT    9   90   91   92
CONECT   10   11
CONECT   11   12   31   93
CONECT   12   13
CONECT   13   14   27   94
CONECT   14   15   95   96
CONECT   15   16
CONECT   16   17   25   97
CONECT   17   18
CONECT   18   19   21   98
CONECT   19   20   99  100
CONECT   20  101
CONECT   21   22   23  102
CONECT   22  103
CONECT   23   24   25  104
CONECT   24  105
CONECT   25   26  106
CONECT   26  107
CONECT   27   28   29  108
CONECT   28  109
CONECT   29   30   31  110
CONECT   30  111
CONECT   31   32  112
CONECT   32  113
CONECT   33   34   38  114
CONECT   34   35  115  116
CONECT   35   36  117  118
CONECT   36   37   38   77
CONECT   37  119  120  121
CONECT   38   39  122
CONECT   39   40   41  123
CONECT   40  124
CONECT   41   42  125  126
CONECT   42   43   77  127
CONECT   43   44   45   74
CONECT   44  128  129  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48   71  135
CONECT   48   49
CONECT   49   50   58  136
CONECT   50   51
CONECT   51   52   54  137
CONECT   52   53  138  139
CONECT   53  140
CONECT   54   55   56  141
CONECT   55  142
CONECT   56   57   58  143
CONECT   57  144
CONECT   58   59  145
CONECT   59   60
CONECT   60   61   69  146
CONECT   61   62
CONECT   62   63   65  147
CONECT   63   64  148  149
CONECT   64  150
CONECT   65   66   67  151
CONECT   66  152
CONECT   67   68   69  153
CONECT   68  154
CONECT   69   70  155
CONECT   70  156
CONECT   71   72   73   74
CONECT   72  157  158  159
CONECT   73  160  161  162
CONECT   74   75  163
CONECT   75   76  164  165
CONECT   76   77  166  167
CONECT   77   78
CONECT   78  168  169  170
END
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SMILES for HMDB0041327 (Koryoginsenoside Rg2)

CC(C)(O)C\C=C\C(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)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 HMDB0041327 (Koryoginsenoside Rg2)

InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,14,23-48,55-70H,10-13,15-22H2,1-8H3/b14-9+
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SynonymsNot Available
Chemical FormulaC54H92O24
Average Molecular Weight1125.2939
Monoisotopic Molecular Weight1124.597853872
IUPAC Name2-{[(3E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-3-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-{[(3E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-3-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry Number171746-13-7
SMILES
CC(C)(O)C\C=C\C(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)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/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,14,23-48,55-70H,10-13,15-22H2,1-8H3/b14-9+
InChI KeyIJQCDXJUXSOKKW-NTEUORMPSA-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
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 Solubility1.47 g/LALOGPS
logP-0.61ALOGPS
logP-2.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.52 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity268.84 m³·mol⁻¹ChemAxon
Polarizability119.39 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-355.55430932474
DeepCCS[M+Na]+329.40530932474
AllCCS[M+H]+333.232859911
AllCCS[M+H-H2O]+333.532859911
AllCCS[M+NH4]+332.932859911
AllCCS[M+Na]+332.832859911
AllCCS[M-H]-306.732859911
AllCCS[M+Na-2H]-313.332859911
AllCCS[M+HCOO]-320.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 10V, Positive-QTOFsplash10-0541-3500001915-ed3004f9efabe015764d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 20V, Positive-QTOFsplash10-001s-1200404925-fcca0e721e08856540762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 40V, Positive-QTOFsplash10-01ua-3601807923-3497c2da584ac583f0232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 10V, Negative-QTOFsplash10-0ac1-3910001513-66df5da8f9a37c74dad52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 20V, Negative-QTOFsplash10-06wd-3901102603-28d759774d14888f23dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 40V, Negative-QTOFsplash10-004i-5921407711-f83438aa39d09d0169dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 10V, Negative-QTOFsplash10-00di-3900000001-6a2482b0fbc54e41aaeb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 20V, Negative-QTOFsplash10-0bt9-9200000002-307c86d78da353da811b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 40V, Negative-QTOFsplash10-0a4i-9000000002-55e7bbe0c3b9feea80782021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 10V, Positive-QTOFsplash10-014i-1100000900-5587129528937800dad82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 20V, Positive-QTOFsplash10-00pm-1901422501-ab1c92aa045a2c3ff8772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Koryoginsenoside Rg2 40V, Positive-QTOFsplash10-054k-6900000300-4e79fbdae0f8d33529652021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021248
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753106
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.