Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:00 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040782

Secondary Accession Numbers

HMDB40782

Metabolite Identification

Common Name

Vinaginsenoside R12

Description

Vinaginsenoside R12, also known as 5-N-tricosylresorcinol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Vinaginsenoside R12.

Structure

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


  Mrv0541 02241218282D          

 47 51  0  0  0  0            999 V2000
   -0.9178   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -2.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  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 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0040782
     RDKit          3D
Vinaginsenoside R12
111115  0  0  0  0  0  0  0  0999 V2000
    8.5753    2.7889   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2813    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630    0.9767    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    3.1663    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    2.1072    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    3.3276    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.1250    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.9567    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.0179    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -1.3337    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.5587   -1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.1709    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.0947    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.5866    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.8763    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.5669    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.0897   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.8586   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.5452   -2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.6122   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9790   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.0744   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.4814   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.3839   -3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.8775   -3.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.5370   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.4002   -4.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.1617   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    1.4740   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.7875   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.2841   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -0.9166   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.2133    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.9367    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.8353    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.3686    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    1.4326    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    2.6139    3.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    0.8987    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.3722    3.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -0.3088    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -1.4140    3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -0.5549    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139   -1.5688    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.8145    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.4120   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -2.8883    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    3.1191   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    3.6362   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.9621   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    1.1981    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.3668    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    0.4500    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    2.6966    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.7193    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    4.1004    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    0.1761    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    1.6471   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.5616    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.9136    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -1.3614    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -2.1873    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -1.5436   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.2148   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.5843    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    1.7658    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    1.6736   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8336    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.1896    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -2.0355    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.8272    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.3195    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1703    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.1927   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.3972   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5691   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -2.6695   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1346   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -3.0079   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -3.0162   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.5019   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.0903   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.0481   -4.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.7181   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.1730   -4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    1.4792   -3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.1596   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    1.5071   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    1.7122   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3591   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2082   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.6606   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799   -0.2939   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.6737   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.9929   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.0378    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.1843    4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.1463    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.6519    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    3.0259    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.6629    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193    1.2370    3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -0.0936    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -1.4659    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.3500    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5118   -2.4083    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.4091    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.2301    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.2073    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.5238   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.2529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 17 12  1  0
 46 21  1  0
 46 15  1  0
 31 22  1  0
 43 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 16 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 34 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
M  END


  Mrv0541 02241218282D          

 47 51  0  0  0  0            999 V2000
   -0.9178   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    4.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -4.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -2.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  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 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h18-30,37-45H,9-17H2,1-8H3

> <INCHI_KEY>
NUGXFAXZOUMRFJ-UHFFFAOYSA-N

> <FORMULA>
C36H64O11

> <MOLECULAR_WEIGHT>
672.8868

> <EXACT_MASS>
672.44486289

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.59793999486085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(2,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.3118985516666651

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.103503612375103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198115972136312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898647006282177

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
173.5893

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(2,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040782
     RDKit          3D
Vinaginsenoside R12
111115  0  0  0  0  0  0  0  0999 V2000
    8.5753    2.7889   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2813    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630    0.9767    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    3.1663    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    2.1072    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    3.3276    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.1250    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.9567    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.0179    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -1.3337    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.5587   -1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.1709    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.0947    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.5866    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.8763    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.5669    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.0897   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.8586   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.5452   -2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.6122   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9790   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.0744   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.4814   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.3839   -3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.8775   -3.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.5370   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.4002   -4.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.1617   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    1.4740   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.7875   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.2841   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -0.9166   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.2133    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.9367    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.8353    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.3686    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    1.4326    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    2.6139    3.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    0.8987    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.3722    3.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -0.3088    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -1.4140    3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -0.5549    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139   -1.5688    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.8145    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.4120   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -2.8883    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    3.1191   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    3.6362   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.9621   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    1.1981    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.3668    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    0.4500    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    2.6966    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.7193    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    4.1004    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    0.1761    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    1.6471   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.5616    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.9136    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -1.3614    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -2.1873    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -1.5436   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.2148   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.5843    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    1.7658    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    1.6736   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8336    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.1896    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -2.0355    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.8272    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.3195    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1703    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.1927   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.3972   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5691   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -2.6695   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1346   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -3.0079   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -3.0162   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.5019   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.0903   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.0481   -4.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.7181   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.1730   -4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    1.4792   -3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.1596   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    1.5071   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    1.7122   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3591   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2082   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.6606   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799   -0.2939   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.6737   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.9929   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.0378    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.1843    4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.1463    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.6519    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    3.0259    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.6629    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193    1.2370    3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -0.0936    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -1.4659    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.3500    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5118   -2.4083    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.4091    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.2301    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.2073    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.5238   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.2529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 17 12  1  0
 46 21  1  0
 46 15  1  0
 31 22  1  0
 43 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 16 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 34 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
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      -1.713  -1.894   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.381  -2.664   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.381  -4.204   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.381   0.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.381   1.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.953   2.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.152   1.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.751   2.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.657   1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.787   0.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.288   0.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.058  -0.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.953  -1.894   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.953  -0.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.288  -1.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.039  -3.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.048  -2.664   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.057  -3.845   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.713   1.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.713  -0.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.048   0.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.380  -0.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.380  -1.894   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.715  -2.664   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.740   4.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.229   3.896   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.627   5.382   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.538   6.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.936   7.959   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.425   8.357   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.108   9.933   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.848   9.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.359   8.650   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.715   3.498   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.953   4.266   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.198  10.444   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.707  -5.293   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.309  -6.779   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.395  -7.867   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.879  -7.472   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.276  -5.991   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.191  -4.905   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.594  -3.419   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.765  -5.593   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.967  -8.563   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.995  -9.353   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.083 -10.444   0.000  0.00  0.00           O+0
CONECT    1    2   17   20                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2   37                                                       
CONECT    4    5   14   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12   14                                             
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14    4   11   13   15                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18   23                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    1    4   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    8   25   27   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   29   31   33   36                                             
CONECT   33   32                                                            
CONECT   34   26                                                            
CONECT   35    6                                                            
CONECT   36   32                                                            
CONECT   37    3   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0040782
HETATM    1  C1  UNL     1       8.575   2.789  -0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.510   2.281   1.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.263   0.977   1.221  1.00  0.00           C  
HETATM    4  O1  UNL     1       9.128   3.166   2.021  1.00  0.00           O  
HETATM    5  C4  UNL     1       7.071   2.107   1.576  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.409   3.328   1.553  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.436   1.125   0.588  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.002   0.957   1.030  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.260  -0.018   0.102  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.996  -1.334   0.186  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.311   0.559  -1.156  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.896  -0.171   0.658  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.110   1.095   0.739  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.668   0.587   0.874  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.695  -0.876   0.628  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.857  -1.567   1.981  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.981  -1.090  -0.104  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.959  -0.859  -1.567  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.065  -1.545  -2.122  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.741  -1.612  -2.138  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.450  -0.979  -1.513  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.728  -1.074  -2.315  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.133  -2.481  -2.595  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.493  -0.384  -3.617  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.282   0.877  -3.829  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.721   0.537  -3.685  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.124  -0.400  -4.600  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.962   0.162  -2.241  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.459   1.474  -1.607  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.121  -0.787  -2.239  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.761  -0.284  -1.513  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.001  -0.917  -0.178  1.00  0.00           C  
HETATM   33  O6  UNL     1      -3.925  -0.213   0.533  1.00  0.00           O  
HETATM   34  C28 UNL     1      -4.881  -0.937   1.189  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.542  -0.835   2.564  1.00  0.00           O  
HETATM   36  C29 UNL     1      -4.810   0.369   3.133  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.756   1.433   2.937  1.00  0.00           C  
HETATM   38  O8  UNL     1      -4.182   2.614   3.592  1.00  0.00           O  
HETATM   39  C31 UNL     1      -6.202   0.899   2.853  1.00  0.00           C  
HETATM   40  O9  UNL     1      -6.832   1.372   3.978  1.00  0.00           O  
HETATM   41  C32 UNL     1      -6.971  -0.309   2.297  1.00  0.00           C  
HETATM   42  O10 UNL     1      -6.692  -1.414   3.071  1.00  0.00           O  
HETATM   43  C33 UNL     1      -6.308  -0.555   0.930  1.00  0.00           C  
HETATM   44  O11 UNL     1      -7.014  -1.569   0.264  1.00  0.00           O  
HETATM   45  C34 UNL     1      -1.705  -0.815   0.647  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.533  -1.412  -0.098  1.00  0.00           C  
HETATM   47  C36 UNL     1      -0.552  -2.888   0.131  1.00  0.00           C  
HETATM   48  H1  UNL     1       9.637   3.119  -0.473  1.00  0.00           H  
HETATM   49  H2  UNL     1       7.871   3.636  -0.429  1.00  0.00           H  
HETATM   50  H3  UNL     1       8.403   1.962  -1.001  1.00  0.00           H  
HETATM   51  H4  UNL     1      10.342   1.198   1.364  1.00  0.00           H  
HETATM   52  H5  UNL     1       9.120   0.367   0.311  1.00  0.00           H  
HETATM   53  H6  UNL     1       8.943   0.450   2.153  1.00  0.00           H  
HETATM   54  H7  UNL     1       9.598   2.697   2.747  1.00  0.00           H  
HETATM   55  H8  UNL     1       7.054   1.719   2.608  1.00  0.00           H  
HETATM   56  H9  UNL     1       7.003   4.100   1.699  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.966   0.176   0.562  1.00  0.00           H  
HETATM   58  H11 UNL     1       6.416   1.647  -0.391  1.00  0.00           H  
HETATM   59  H12 UNL     1       4.910   0.562   2.062  1.00  0.00           H  
HETATM   60  H13 UNL     1       4.443   1.914   0.999  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.695  -1.361   1.047  1.00  0.00           H  
HETATM   62  H15 UNL     1       4.286  -2.187   0.358  1.00  0.00           H  
HETATM   63  H16 UNL     1       5.608  -1.544  -0.714  1.00  0.00           H  
HETATM   64  H17 UNL     1       5.134   0.215  -1.605  1.00  0.00           H  
HETATM   65  H18 UNL     1       2.989  -0.584   1.685  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.379   1.766   1.553  1.00  0.00           H  
HETATM   67  H20 UNL     1       2.220   1.674  -0.207  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.350   0.834   1.927  1.00  0.00           H  
HETATM   69  H22 UNL     1       0.058   1.190   0.213  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.049  -2.035   2.349  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.181  -0.827   2.770  1.00  0.00           H  
HETATM   72  H25 UNL     1       1.683  -2.320   1.958  1.00  0.00           H  
HETATM   73  H26 UNL     1       2.268  -2.170   0.061  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.956   0.193  -1.859  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.025  -1.397  -3.096  1.00  0.00           H  
HETATM   76  H29 UNL     1       0.830  -1.569  -3.214  1.00  0.00           H  
HETATM   77  H30 UNL     1       0.921  -2.669  -1.837  1.00  0.00           H  
HETATM   78  H31 UNL     1      -0.244   0.135  -1.502  1.00  0.00           H  
HETATM   79  H32 UNL     1      -1.231  -3.008  -2.980  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.647  -3.016  -1.801  1.00  0.00           H  
HETATM   81  H34 UNL     1      -2.835  -2.502  -3.465  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.435  -0.090  -3.785  1.00  0.00           H  
HETATM   83  H36 UNL     1      -1.737  -1.048  -4.498  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.950   1.718  -3.222  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.112   1.173  -4.898  1.00  0.00           H  
HETATM   86  H39 UNL     1      -4.281   1.479  -3.982  1.00  0.00           H  
HETATM   87  H40 UNL     1      -4.880  -0.160  -5.157  1.00  0.00           H  
HETATM   88  H41 UNL     1      -5.554   1.507  -1.578  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.939   1.712  -0.667  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.194   2.359  -2.271  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.312  -1.208  -3.272  1.00  0.00           H  
HETATM   92  H45 UNL     1      -5.002  -1.661  -1.600  1.00  0.00           H  
HETATM   93  H46 UNL     1      -6.080  -0.294  -1.979  1.00  0.00           H  
HETATM   94  H47 UNL     1      -2.189   0.674  -1.263  1.00  0.00           H  
HETATM   95  H48 UNL     1      -3.216  -1.993  -0.175  1.00  0.00           H  
HETATM   96  H49 UNL     1      -4.800  -2.038   1.024  1.00  0.00           H  
HETATM   97  H50 UNL     1      -4.811   0.184   4.254  1.00  0.00           H  
HETATM   98  H51 UNL     1      -2.816   1.146   3.420  1.00  0.00           H  
HETATM   99  H52 UNL     1      -3.652   1.652   1.876  1.00  0.00           H  
HETATM  100  H53 UNL     1      -4.952   3.026   3.101  1.00  0.00           H  
HETATM  101  H54 UNL     1      -6.137   1.663   2.060  1.00  0.00           H  
HETATM  102  H55 UNL     1      -7.819   1.237   3.841  1.00  0.00           H  
HETATM  103  H56 UNL     1      -8.029  -0.094   2.155  1.00  0.00           H  
HETATM  104  H57 UNL     1      -7.176  -1.466   3.920  1.00  0.00           H  
HETATM  105  H58 UNL     1      -6.386   0.350   0.303  1.00  0.00           H  
HETATM  106  H59 UNL     1      -6.512  -2.408   0.275  1.00  0.00           H  
HETATM  107  H60 UNL     1      -1.823  -1.409   1.574  1.00  0.00           H  
HETATM  108  H61 UNL     1      -1.593   0.230   0.925  1.00  0.00           H  
HETATM  109  H62 UNL     1      -1.445  -3.207   0.749  1.00  0.00           H  
HETATM  110  H63 UNL     1      -0.561  -3.524  -0.745  1.00  0.00           H  
HETATM  111  H64 UNL     1       0.318  -3.253   0.756  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    5
CONECT    3   51   52   53
CONECT    4   54
CONECT    5    6    7   55
CONECT    6   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   11   12
CONECT   10   61   62   63
CONECT   11   64
CONECT   12   13   17   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   17   46
CONECT   16   70   71   72
CONECT   17   18   73
CONECT   18   19   20   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   46   78
CONECT   22   23   24   31
CONECT   23   79   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   28   86
CONECT   27   87
CONECT   28   29   30   31
CONECT   29   88   89   90
CONECT   30   91   92   93
CONECT   31   32   94
CONECT   32   33   45   95
CONECT   33   34
CONECT   34   35   43   96
CONECT   35   36
CONECT   36   37   39   97
CONECT   37   38   98   99
CONECT   38  100
CONECT   39   40   41  101
CONECT   40  102
CONECT   41   42   43  103
CONECT   42  104
CONECT   43   44  105
CONECT   44  106
CONECT   45   46  107  108
CONECT   46   47
CONECT   47  109  110  111
END

HMDB0040782
     RDKit          3D
Vinaginsenoside R12
111115  0  0  0  0  0  0  0  0999 V2000
    8.5753    2.7889   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    2.2813    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630    0.9767    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    3.1663    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    2.1072    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    3.3276    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.1250    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    0.9567    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -0.0179    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -1.3337    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.5587   -1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.1709    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    1.0947    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.5866    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.8763    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.5669    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.0897   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.8586   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.5452   -2.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.6122   -2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.9790   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.0744   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -2.4814   -2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.3839   -3.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.8775   -3.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.5370   -3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.4002   -4.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.1617   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    1.4740   -1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.7875   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.2841   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -0.9166   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.2133    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -0.9367    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.8353    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.3686    3.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    1.4326    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    2.6139    3.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    0.8987    2.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.3722    3.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708   -0.3088    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -1.4140    3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -0.5549    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139   -1.5688    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.8145    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.4120   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -2.8883    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    3.1191   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    3.6362   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.9621   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417    1.1981    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.3668    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    0.4500    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    2.6966    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.7193    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    4.1004    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    0.1761    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    1.6471   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.5616    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.9136    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951   -1.3614    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -2.1873    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -1.5436   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.2148   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.5843    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    1.7658    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    1.6736   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8336    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.1896    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494   -2.0355    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.8272    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.3195    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -2.1703    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.1927   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.3972   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -1.5691   -3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -2.6695   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1346   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -3.0079   -2.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -3.0162   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.5019   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.0903   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.0481   -4.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.7181   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    1.1730   -4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    1.4792   -3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.1596   -5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    1.5071   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    1.7122   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3591   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.2082   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.6606   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799   -0.2939   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.6737   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.9929   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.0378    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.1843    4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    1.1463    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    1.6519    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    3.0259    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.6629    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193    1.2370    3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291   -0.0936    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765   -1.4659    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.3500    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5118   -2.4083    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.4091    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.2301    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.2073    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -3.5238   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.2529    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 46 47  1  0
 17 12  1  0
 46 21  1  0
 46 15  1  0
 31 22  1  0
 43 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 16 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 27 87  1  0
 29 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 34 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-N-Tricosylresorcinol	HMDB
5-Tricosylresorcinol	HMDB

Chemical Formula

C₃₆H₆₄O₁₁

Average Molecular Weight

672.8868

Monoisotopic Molecular Weight

672.44486289

IUPAC Name

2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(2,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(2,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

156398-71-9

SMILES

CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H64O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h18-30,37-45H,9-17H2,1-8H3

InChI Key

NUGXFAXZOUMRFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
20-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040782)

Cellular substructure

Extracellular (HMDB: HMDB0040782)
Cytoplasm (HMDB: HMDB0040782)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040782)

Source

Endogenous

Endogenous (HMDB: HMDB0040782)

Animal

Animal (HMDB: HMDB0040782)

Exogenous

Food

Food (HMDB: HMDB0040782)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040782)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040782)

Cellular process

Cell signaling (HMDB: HMDB0040782)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040782)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040782)

Nutrient

Nutrient (HMDB: HMDB0040782)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040782)

Emulsifier (HMDB: HMDB0040782)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.59 m³·mol⁻¹	ChemAxon
Polarizability	75.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.145	31661259
DarkChem	[M-H]-	238.925	31661259
DeepCCS	[M-2H]-	283.935	30932474
DeepCCS	[M+Na]+	258.627	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	248.5	32859911
AllCCS	[M+NH4]+	249.6	32859911
AllCCS	[M+Na]+	249.7	32859911
AllCCS	[M-H]-	238.9	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	249.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vinaginsenoside R12	CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	3412.9	Standard polar	33892256
Vinaginsenoside R12	CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	4400.2	Standard non polar	33892256
Vinaginsenoside R12	CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	5203.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5200119000-3fdc2f791b7604b02289	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vinaginsenoside R12 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 10V, Positive-QTOF	splash10-052u-0000519000-3303811ee99f6236d2b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 20V, Positive-QTOF	splash10-0006-0100912000-74c8be05b00c64c9d759	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 40V, Positive-QTOF	splash10-0006-1101901000-46d647494b0978b24255	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 10V, Negative-QTOF	splash10-0fkc-0100339000-7b51e0b325cc571906b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 20V, Negative-QTOF	splash10-052f-1100943000-7cb66ed7b50a46cc6039	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 40V, Negative-QTOF	splash10-0006-7100930000-3b7a89489d6815ab2b39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 10V, Positive-QTOF	splash10-000i-0000109000-8729db9df7480603ee23	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 20V, Positive-QTOF	splash10-0077-9701528000-cfd05f6895b4d9c1b53e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 40V, Positive-QTOF	splash10-029w-9302840000-299aa17ee02a21452712	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 10V, Negative-QTOF	splash10-00di-0000009000-92bc3b60d7e11206d9b2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 20V, Negative-QTOF	splash10-03k9-2000069000-28521e756bcbe466a844	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vinaginsenoside R12 40V, Negative-QTOF	splash10-0a4l-9000023000-02af28f1ba3f70bdd083	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155462

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 Vinaginsenoside R12 (HMDB0040782)

MOL for HMDB0040782 (Vinaginsenoside R12)

3D MOL for HMDB0040782 (Vinaginsenoside R12)

3D SDF for HMDB0040782 (Vinaginsenoside R12)

3D-SDF for HMDB0040782 (Vinaginsenoside R12)

PDB for HMDB0040782 (Vinaginsenoside R12)

3D PDB for HMDB0040782 (Vinaginsenoside R12)

SMILES for HMDB0040782 (Vinaginsenoside R12)

INCHI for HMDB0040782 (Vinaginsenoside R12)

Structure for HMDB0040782 (Vinaginsenoside R12)

3D Structure for HMDB0040782 (Vinaginsenoside R12)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra