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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:01:27 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041351

Secondary Accession Numbers

HMDB41351

Metabolite Identification

Common Name

Koryoginsenoside R1

Description

Koryoginsenoside R1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Koryoginsenoside R1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208122D          

 61 66  0  0  0  0            999 V2000
    0.6214    3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -3.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    4.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    5.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    1.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    4.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -3.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -5.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 61  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 51 59  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END

HMDB0041351
     RDKit          3D
Koryoginsenoside R1
137142  0  0  0  0  0  0  0  0999 V2000
    9.6064    5.5224    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    4.7204    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    4.3669   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    3.5813   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    3.2296    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    3.2188   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    2.4601   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    1.1003   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.3354   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.8101   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -1.3158   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -1.0944    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.0913    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -0.7308   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.7161   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.0792    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -2.6602   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.7443    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -2.1278   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.3154   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.6180    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.7534    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    1.9051    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -0.3876    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -0.2530    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365    0.7873    2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771    0.4720    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    1.5501    4.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0750   -0.9546    3.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.1454   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    2.3429   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804    2.0579   -2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426    1.3820   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.8190   -4.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    0.1522   -4.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465    2.3198   -3.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032    1.8222   -2.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    3.6242   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    4.0970   -2.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    3.2443   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334    2.5699   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.2838    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.4454    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.1971    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    1.5626   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -3.0375    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -3.5905   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582   -4.1997    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -5.1301    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -4.5204    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -4.8845    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -3.0296    1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -2.5716    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -2.9143    3.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -2.2747    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -1.6997   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066   -1.6201   -3.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.0687   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.6767   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    0.4010   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.6598   -3.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126    4.8728    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    6.1140    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    6.2348    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341    4.4396    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702    4.6735   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    3.0188   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    2.3334   -3.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    1.2407   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.4317   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -0.5708    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    0.5163    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.5908   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.8893   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.3859   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.2891   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -1.9225    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -3.5928    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -3.0509   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -2.0283    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -2.8504   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    0.0477   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.6462    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    1.4622    2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    2.3392    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    2.6678    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.3729    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.6131    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9216   -1.2596    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920   -0.1222    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832    1.8455    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977    1.8264    3.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8167    2.4569    4.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    1.3108    5.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7170   -1.4171    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -1.4257    3.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -0.9906    4.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    2.8986   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.5430   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.1429   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4112    1.5261    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.1343    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.7824   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.4015    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    1.7418   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -3.5078   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -3.2204   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -4.7062   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -4.8233    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -3.8274    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -5.9908    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -5.6302    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -4.9958    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -5.6597   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -2.9097    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -3.1184    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.5093    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1753   -3.0191    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -3.7043    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0341   -1.1635   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -2.0700   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828    0.8714   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4369    0.4351   -3.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 59135  1  0
 60136  1  0
 61137  1  0
M  END


  Mrv0541 02241208122D          

 61 66  0  0  0  0            999 V2000
    0.6214    3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2613   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5377    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    1.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
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 15 21  1  0  0  0  0
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 18 48  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 51 59  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041351

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3/b12-10+

> <INCHI_KEY>
HMPXCABYJUUDEV-ZRDIBKRKSA-N

> <FORMULA>
C46H76O15

> <MOLECULAR_WEIGHT>
869.0866

> <EXACT_MASS>
868.518421762

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
95.52070952987305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-but-2-enoate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.498888462

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43075088182514

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909437568176749

> <JCHEM_PKA_STRONGEST_BASIC>
-2.927526139994595

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
223.1277000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041351
     RDKit          3D
Koryoginsenoside R1
137142  0  0  0  0  0  0  0  0999 V2000
    9.6064    5.5224    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    4.7204    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    4.3669   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    3.5813   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    3.2296    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    3.2188   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    2.4601   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    1.1003   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.3354   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.8101   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -1.3158   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.160   7.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.762   5.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.850   4.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.453   3.041   0.000  0.00  0.00           C+0
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HETATM    8  C   UNK     0       1.881   0.329   0.000  0.00  0.00           C+0
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HETATM   34  C   UNK     0      -5.823  -3.521   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.833  -4.699   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.939   2.641   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.029   3.732   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.629   5.218   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.143   5.615   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.515   3.331   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.604   4.420   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.092   4.022   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.490   2.536   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.294   6.996   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.206   5.908   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.720   6.306   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.319   7.794   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.488  -5.061   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.844  -5.831   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.179  -5.061   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.179  -3.521   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.179  -8.141   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.844  -7.371   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.488  -8.141   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.488  -9.681   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.845   1.099   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.845  -0.441   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.513  -1.211   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.513  -2.751   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.845  -3.521   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.282  -1.776   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   36                                             
CONECT    5    4                                                            
CONECT    6    7   10   15   61                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15    6   14   16   21                                             
CONECT   16   15                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24   34                                                  
CONECT   24   14   23   25   29                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   23   31   33   35                                             
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   41   44   46                                                  
CONECT   46   38   45   47                                                  
CONECT   47   46                                                            
CONECT   48   18   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   59                                                       
CONECT   52   53                                                            
CONECT   53   49   52   54                                                  
CONECT   54   19   53   55                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   51   58   60                                                  
CONECT   60   59                                                            
CONECT   61    6                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0041351
HETATM    1  C1  UNL     1       9.606   5.522   1.337  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.399   4.720   1.033  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.171   4.367  -0.215  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.017   3.581  -0.618  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.204   3.230   0.281  1.00  0.00           O  
HETATM    6  O2  UNL     1       6.792   3.219  -1.919  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.699   2.460  -2.372  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.647   1.100  -1.750  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.544   0.335  -2.195  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.566  -0.810  -1.349  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.321  -1.316  -1.149  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.866  -1.094   0.121  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.704  -0.091   0.041  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.402  -0.731  -0.321  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.265  -0.716  -1.854  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.138  -2.079   0.240  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.117  -2.660  -0.264  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.281  -1.744   0.028  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.250  -2.128  -0.943  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.100  -0.315  -0.073  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.803   0.618   0.848  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.256   0.753   0.935  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.438   1.905   1.965  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.047  -0.388   1.483  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.533  -0.253   1.548  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.137   0.787   2.356  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.877   0.472   3.450  1.00  0.00           C  
HETATM   28  C23 UNL     1      -8.478   1.550   4.252  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.075  -0.955   3.834  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.884   1.145  -0.226  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.533   2.343  -0.768  1.00  0.00           C  
HETATM   32  O7  UNL     1      -3.980   2.058  -2.038  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.943   1.382  -2.824  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.288   0.819  -4.044  1.00  0.00           C  
HETATM   35  O8  UNL     1      -5.241   0.152  -4.819  1.00  0.00           O  
HETATM   36  C28 UNL     1      -6.047   2.320  -3.274  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.303   1.822  -2.911  1.00  0.00           O  
HETATM   38  C29 UNL     1      -5.821   3.624  -2.511  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.572   4.097  -2.926  1.00  0.00           O  
HETATM   40  C30 UNL     1      -5.732   3.244  -1.048  1.00  0.00           C  
HETATM   41  O11 UNL     1      -6.933   2.570  -0.746  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.094   0.284   2.145  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.638   0.445   1.666  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.682   0.197   0.184  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.581   1.563  -0.470  1.00  0.00           C  
HETATM   46  C35 UNL     1       1.316  -3.038   0.254  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.618  -3.590  -1.072  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.958  -4.200   1.163  1.00  0.00           C  
HETATM   49  C38 UNL     1       2.080  -5.130   1.448  1.00  0.00           C  
HETATM   50  C39 UNL     1       3.452  -4.520   1.438  1.00  0.00           C  
HETATM   51  O12 UNL     1       4.220  -4.885   0.333  1.00  0.00           O  
HETATM   52  C40 UNL     1       3.437  -3.030   1.683  1.00  0.00           C  
HETATM   53  C41 UNL     1       4.876  -2.572   1.553  1.00  0.00           C  
HETATM   54  C42 UNL     1       3.225  -2.914   3.221  1.00  0.00           C  
HETATM   55  C43 UNL     1       2.431  -2.275   0.937  1.00  0.00           C  
HETATM   56  C44 UNL     1       5.587  -1.700  -1.981  1.00  0.00           C  
HETATM   57  O13 UNL     1       5.407  -1.620  -3.385  1.00  0.00           O  
HETATM   58  C45 UNL     1       6.941  -1.069  -1.620  1.00  0.00           C  
HETATM   59  O14 UNL     1       7.988  -1.677  -2.268  1.00  0.00           O  
HETATM   60  C46 UNL     1       6.954   0.401  -1.967  1.00  0.00           C  
HETATM   61  O15 UNL     1       7.456   0.660  -3.231  1.00  0.00           O  
HETATM   62  H1  UNL     1      10.413   4.873   1.749  1.00  0.00           H  
HETATM   63  H2  UNL     1       9.916   6.114   0.472  1.00  0.00           H  
HETATM   64  H3  UNL     1       9.353   6.235   2.170  1.00  0.00           H  
HETATM   65  H4  UNL     1       7.734   4.440   1.818  1.00  0.00           H  
HETATM   66  H5  UNL     1       8.870   4.673  -0.971  1.00  0.00           H  
HETATM   67  H6  UNL     1       4.733   3.019  -2.226  1.00  0.00           H  
HETATM   68  H7  UNL     1       5.831   2.333  -3.472  1.00  0.00           H  
HETATM   69  H8  UNL     1       5.482   1.241  -0.641  1.00  0.00           H  
HETATM   70  H9  UNL     1       4.949  -0.432  -0.380  1.00  0.00           H  
HETATM   71  H10 UNL     1       3.654  -0.571   0.681  1.00  0.00           H  
HETATM   72  H11 UNL     1       1.668   0.516   0.958  1.00  0.00           H  
HETATM   73  H12 UNL     1       2.000   0.591  -0.776  1.00  0.00           H  
HETATM   74  H13 UNL     1       1.278  -0.889  -2.328  1.00  0.00           H  
HETATM   75  H14 UNL     1      -0.515  -1.386  -2.221  1.00  0.00           H  
HETATM   76  H15 UNL     1      -0.022   0.289  -2.228  1.00  0.00           H  
HETATM   77  H16 UNL     1      -0.044  -1.922   1.353  1.00  0.00           H  
HETATM   78  H17 UNL     1      -1.327  -3.593   0.349  1.00  0.00           H  
HETATM   79  H18 UNL     1      -1.121  -3.051  -1.295  1.00  0.00           H  
HETATM   80  H19 UNL     1      -2.714  -2.028   1.003  1.00  0.00           H  
HETATM   81  H20 UNL     1      -3.810  -2.850  -0.617  1.00  0.00           H  
HETATM   82  H21 UNL     1      -2.349   0.048  -1.122  1.00  0.00           H  
HETATM   83  H22 UNL     1      -2.374   1.646   0.591  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.860   1.462   2.858  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.460   2.339   2.266  1.00  0.00           H  
HETATM   86  H25 UNL     1      -5.110   2.668   1.558  1.00  0.00           H  
HETATM   87  H26 UNL     1      -4.846  -1.373   1.001  1.00  0.00           H  
HETATM   88  H27 UNL     1      -4.753  -0.613   2.568  1.00  0.00           H  
HETATM   89  H28 UNL     1      -6.922  -1.260   1.872  1.00  0.00           H  
HETATM   90  H29 UNL     1      -6.892  -0.122   0.490  1.00  0.00           H  
HETATM   91  H30 UNL     1      -7.083   1.845   2.162  1.00  0.00           H  
HETATM   92  H31 UNL     1      -9.498   1.826   3.914  1.00  0.00           H  
HETATM   93  H32 UNL     1      -7.817   2.457   4.125  1.00  0.00           H  
HETATM   94  H33 UNL     1      -8.439   1.311   5.338  1.00  0.00           H  
HETATM   95  H34 UNL     1      -8.717  -1.417   3.060  1.00  0.00           H  
HETATM   96  H35 UNL     1      -7.071  -1.426   3.900  1.00  0.00           H  
HETATM   97  H36 UNL     1      -8.495  -0.991   4.853  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.755   2.899  -0.223  1.00  0.00           H  
HETATM   99  H38 UNL     1      -5.398   0.543  -2.259  1.00  0.00           H  
HETATM  100  H39 UNL     1      -3.441   0.143  -3.830  1.00  0.00           H  
HETATM  101  H40 UNL     1      -3.916   1.662  -4.662  1.00  0.00           H  
HETATM  102  H41 UNL     1      -5.930  -0.300  -4.271  1.00  0.00           H  
HETATM  103  H42 UNL     1      -5.988   2.556  -4.346  1.00  0.00           H  
HETATM  104  H43 UNL     1      -7.979   2.536  -2.887  1.00  0.00           H  
HETATM  105  H44 UNL     1      -6.628   4.340  -2.650  1.00  0.00           H  
HETATM  106  H45 UNL     1      -4.542   4.101  -3.923  1.00  0.00           H  
HETATM  107  H46 UNL     1      -5.661   4.200  -0.486  1.00  0.00           H  
HETATM  108  H47 UNL     1      -7.603   3.232  -0.476  1.00  0.00           H  
HETATM  109  H48 UNL     1      -2.169  -0.766   2.452  1.00  0.00           H  
HETATM  110  H49 UNL     1      -2.310   0.942   2.979  1.00  0.00           H  
HETATM  111  H50 UNL     1      -0.411   1.526   1.922  1.00  0.00           H  
HETATM  112  H51 UNL     1       0.070  -0.134   2.241  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.391   1.782  -1.172  1.00  0.00           H  
HETATM  114  H53 UNL     1      -0.589   2.402   0.297  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.404   1.742  -0.970  1.00  0.00           H  
HETATM  116  H55 UNL     1       2.649  -3.508  -1.445  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.967  -3.220  -1.915  1.00  0.00           H  
HETATM  118  H57 UNL     1       1.420  -4.706  -1.107  1.00  0.00           H  
HETATM  119  H58 UNL     1       0.244  -4.823   0.534  1.00  0.00           H  
HETATM  120  H59 UNL     1       0.471  -3.827   2.062  1.00  0.00           H  
HETATM  121  H60 UNL     1       2.133  -5.991   0.728  1.00  0.00           H  
HETATM  122  H61 UNL     1       1.846  -5.630   2.436  1.00  0.00           H  
HETATM  123  H62 UNL     1       4.000  -4.996   2.284  1.00  0.00           H  
HETATM  124  H63 UNL     1       3.885  -5.660  -0.149  1.00  0.00           H  
HETATM  125  H64 UNL     1       5.365  -2.910   0.650  1.00  0.00           H  
HETATM  126  H65 UNL     1       5.433  -3.118   2.384  1.00  0.00           H  
HETATM  127  H66 UNL     1       5.030  -1.509   1.822  1.00  0.00           H  
HETATM  128  H67 UNL     1       3.666  -1.947   3.549  1.00  0.00           H  
HETATM  129  H68 UNL     1       2.175  -3.019   3.495  1.00  0.00           H  
HETATM  130  H69 UNL     1       3.852  -3.704   3.664  1.00  0.00           H  
HETATM  131  H70 UNL     1       1.853  -1.717   1.770  1.00  0.00           H  
HETATM  132  H71 UNL     1       5.573  -2.731  -1.647  1.00  0.00           H  
HETATM  133  H72 UNL     1       5.623  -0.711  -3.689  1.00  0.00           H  
HETATM  134  H73 UNL     1       7.034  -1.164  -0.522  1.00  0.00           H  
HETATM  135  H74 UNL     1       8.630  -2.070  -1.623  1.00  0.00           H  
HETATM  136  H75 UNL     1       7.683   0.871  -1.242  1.00  0.00           H  
HETATM  137  H76 UNL     1       8.437   0.435  -3.186  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    3   65
CONECT    3    4   66
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   67   68
CONECT    8    9   60   69
CONECT    9   10
CONECT   10   11   56   70
CONECT   11   12
CONECT   12   13   55   71
CONECT   13   14   72   73
CONECT   14   15   16   44
CONECT   15   74   75   76
CONECT   16   17   46   77
CONECT   17   18   78   79
CONECT   18   19   20   80
CONECT   19   81
CONECT   20   21   44   82
CONECT   21   22   42   83
CONECT   22   23   24   30
CONECT   23   84   85   86
CONECT   24   25   87   88
CONECT   25   26   89   90
CONECT   26   27   27   91
CONECT   27   28   29
CONECT   28   92   93   94
CONECT   29   95   96   97
CONECT   30   31
CONECT   31   32   40   98
CONECT   32   33
CONECT   33   34   36   99
CONECT   34   35  100  101
CONECT   35  102
CONECT   36   37   38  103
CONECT   37  104
CONECT   38   39   40  105
CONECT   39  106
CONECT   40   41  107
CONECT   41  108
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45
CONECT   45  113  114  115
CONECT   46   47   48   55
CONECT   47  116  117  118
CONECT   48   49  119  120
CONECT   49   50  121  122
CONECT   50   51   52  123
CONECT   51  124
CONECT   52   53   54   55
CONECT   53  125  126  127
CONECT   54  128  129  130
CONECT   55  131
CONECT   56   57   58  132
CONECT   57  133
CONECT   58   59   60  134
CONECT   59  135
CONECT   60   61  136
CONECT   61  137
END

HMDB0041351
     RDKit          3D
Koryoginsenoside R1
137142  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-but-2-enoic acid	Generator
Koryoginsenoside R1	MeSH
Koryoginsenoside R(1)	MeSH
Koryoginsenoside-R1	MeSH

Chemical Formula

C₄₆H₇₆O₁₅

Average Molecular Weight

869.0866

Monoisotopic Molecular Weight

868.518421762

IUPAC Name

(6-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-but-2-enoate

Traditional Name

CAS Registry Number

171674-97-8

SMILES

C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22H2,1-9H3/b12-10+

InChI Key

HMPXCABYJUUDEV-ZRDIBKRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041351)
Cell membrane (HMDB: HMDB0041351)

Cellular substructure

Extracellular (HMDB: HMDB0041351)
Membrane (HMDB: HMDB0041351)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041351)

Source

Endogenous

Endogenous (HMDB: HMDB0041351)

Plant

Plant (HMDB: HMDB0041351)

Animal

Animal (HMDB: HMDB0041351)

Exogenous

Food

Food (HMDB: HMDB0041351)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041351)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041351)

Cellular process

Cell signaling (HMDB: HMDB0041351)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041351)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041351)

Nutrient

Nutrient (HMDB: HMDB0041351)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041351)

Emulsifier (HMDB: HMDB0041351)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	223.13 m³·mol⁻¹	ChemAxon
Polarizability	95.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.984	30932474
DeepCCS	[M+Na]+	292.414	30932474
AllCCS	[M+H]+	289.3	32859911
AllCCS	[M+H-H2O]+	289.2	32859911
AllCCS	[M+NH4]+	289.3	32859911
AllCCS	[M+Na]+	289.3	32859911
AllCCS	[M-H]-	244.0	32859911
AllCCS	[M+Na-2H]-	250.6	32859911
AllCCS	[M+HCOO]-	257.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Koryoginsenoside R1	C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	4185.1	Standard polar	33892256
Koryoginsenoside R1	C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	5206.6	Standard non polar	33892256
Koryoginsenoside R1	C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	6130.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 10V, Positive-QTOF	splash10-0v4r-1000109250-bbd25da02a7cb8c6f32b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 20V, Positive-QTOF	splash10-00bi-2000509110-3f7371fff80e065c7bc0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 40V, Positive-QTOF	splash10-004i-3200903010-cc0fe9e36db85c4d8938	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 10V, Negative-QTOF	splash10-014r-9100015240-4641811dc027e68b458b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 20V, Negative-QTOF	splash10-00kr-9100206110-ceab2d1cc4c78c9b4aae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 40V, Negative-QTOF	splash10-00kr-9100422000-00fba5153075c70b6ebb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 10V, Negative-QTOF	splash10-014i-1000000970-e6b802ee826bd21c78d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 20V, Negative-QTOF	splash10-001i-2000001910-724784a449a755c072e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 40V, Negative-QTOF	splash10-066v-9000002100-c711bce5c0adc76e0f28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 10V, Positive-QTOF	splash10-00ri-0000009120-3088e18b1278615b4359	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 20V, Positive-QTOF	splash10-0g4l-2700209140-41df495c1aa7d4841b76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Koryoginsenoside R1 40V, Positive-QTOF	splash10-0006-9300002200-a48d2a109cb9999ed8f4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021274

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753115

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Koryoginsenoside R1 (HMDB0041351)

MOL for HMDB0041351 (Koryoginsenoside R1)

3D MOL for HMDB0041351 (Koryoginsenoside R1)

3D SDF for HMDB0041351 (Koryoginsenoside R1)

3D-SDF for HMDB0041351 (Koryoginsenoside R1)

PDB for HMDB0041351 (Koryoginsenoside R1)

3D PDB for HMDB0041351 (Koryoginsenoside R1)

SMILES for HMDB0041351 (Koryoginsenoside R1)

INCHI for HMDB0041351 (Koryoginsenoside R1)

Structure for HMDB0041351 (Koryoginsenoside R1)

3D Structure for HMDB0041351 (Koryoginsenoside R1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra