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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:29:19 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040879

Secondary Accession Numbers

HMDB40879

Metabolite Identification

Common Name

Phytolaccoside D2

Description

Phytolaccoside D2 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 Phytolaccoside D2.

Structure

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


  Mrv0541 02241207532D          

 57 63  0  0  0  0            999 V2000
    3.2151   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -1.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -2.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -2.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    3.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    4.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -4.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 47  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 55  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 54  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0040879
     RDKit          3D
Phytolaccoside D2
123129  0  0  0  0  0  0  0  0999 V2000
   -9.4024    3.5937   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    2.8871    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540    1.5095    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6898    0.9868   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8733    0.8111    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    1.4287    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437   -0.6476    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899   -1.4506    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3845    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476   -2.0107   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813   -3.1991   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2481   -1.4141   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -2.1566    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -2.0257   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.6316   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.7202   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.2024   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.8771    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8559    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.7312   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.5193   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    1.1909   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.2437    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.0707    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.3678    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.3831    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.9173    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -1.9712    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -2.6896    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -1.8289    2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080   -1.5253    2.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.5599    3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.2490    3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    0.0906    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    0.2140    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944    1.5201    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.6438   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.9696   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    1.8757   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    2.3511   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    0.3790   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    0.1721   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363    1.3256    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    0.6122    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    2.0545    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371    3.4333    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.2004   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.1316   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -2.6533   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.6823    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.9187   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.8162   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -1.2615   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -0.1301   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.8136   -3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915    0.1037   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979    0.9571    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464    4.6395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    3.5927   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3956    3.0858   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9998    0.9976    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1119    2.5115    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    1.0956    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7615   -0.8494    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9226   -1.0028    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -1.3111    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083   -2.5380    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4293   -1.5759   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -3.2349    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -1.9121    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -2.3201   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -2.7768   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.0128   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -1.7650   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.6538   -3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.4994    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    0.0661    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.8023    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.8275   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.3120   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.2603   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.8031   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    2.3239    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    0.9200    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    1.4804    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.6880   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -0.8055    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -1.2179    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -3.2371    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339   -3.4381    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -2.4295    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -2.2136    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.8363    3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    0.5745    4.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448    1.0523    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    2.1375    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.1207   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829    1.3166   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    2.7100   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    3.0311   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.6245   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    0.5174   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    2.0911   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010    0.6693    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175    1.9712    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.5754   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241207532D          

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M  END
> <DATABASE_ID>
HMDB0040879

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)

> <INCHI_KEY>
CTWMGJMDAUJZDO-UHFFFAOYSA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.9644

> <EXACT_MASS>
810.440171442

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.4454516646145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7403125823333345

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.1154058400073

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520674853430554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857237588739405

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
200.7496000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040879
     RDKit          3D
Phytolaccoside D2
123129  0  0  0  0  0  0  0  0999 V2000
   -9.4024    3.5937   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    2.8871    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6898    0.9868   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8733    0.8111    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    1.4287    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437   -0.6476    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899   -1.4506    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3845    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476   -2.0107   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7448    1.0523    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5337    3.0311   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.6245   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1310   -0.3488   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.002  -1.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.002   0.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.334  -0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.668   0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.668   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.000   2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.000   4.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.668   5.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.678   6.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.334   4.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.334   2.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.002   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.667   2.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.332   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.332   0.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.667  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.667  -1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.332  -2.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.000  -1.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.000  -0.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.000   1.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.666   0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.669  -0.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.669  -1.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.001  -2.673   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.335  -1.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.667  -2.673   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.002  -1.903   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.336  -2.673   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.335  -0.363   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.667   0.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.002  -0.363   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.336   0.407   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.667  -4.213   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.002  -4.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.002  -6.523   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.667  -7.293   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.336  -4.213   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.668  -4.983   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.003  -4.213   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.335  -4.983   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.204  -5.301   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.325  -3.853   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.666  -2.673   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.656  -3.853   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.173   5.938   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.656   6.204   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.130   7.652   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.121   8.833   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.000  -0.363   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.000   1.177   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.335   1.947   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.003  -7.293   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.668  -6.523   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.336  -7.293   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.336  -8.833   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.437  -1.698   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   47                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    2   15   17   57                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   15   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   28   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   55                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   54                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44                                                       
CONECT   44   19   24   43   45                                             
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47    8   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51    5   50   52                                                  
CONECT   52   51                                                            
CONECT   53   54                                                            
CONECT   54   39   53   55                                                  
CONECT   55   36   54   56                                                  
CONECT   56   55                                                            
CONECT   57   16                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0040879
HETATM    1  C1  UNL     1      -9.402   3.594  -0.817  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.565   2.887   0.080  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.754   1.510   0.317  1.00  0.00           C  
HETATM    4  O2  UNL     1      -9.690   0.987  -0.310  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.873   0.811   1.250  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.097   1.429   2.650  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.244  -0.648   1.367  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.990  -1.451   1.358  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.241  -1.384   0.033  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.148  -2.011  -0.953  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.881  -3.199  -1.295  1.00  0.00           O  
HETATM   12  O4  UNL     1      -8.248  -1.414  -1.523  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.979  -2.157   0.236  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.913  -2.026  -0.830  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.871  -0.632  -1.425  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.735  -0.720  -2.679  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.505   0.202  -0.376  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.779   0.877   0.466  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.289   0.856   0.453  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.766   0.731  -0.944  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.263   0.519  -0.960  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.314   1.191  -2.168  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.309   1.244   0.242  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.807   1.071   0.341  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.232  -0.368   0.333  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.607  -0.383   0.104  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.312  -0.917   1.171  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.104  -1.971   0.720  1.00  0.00           O  
HETATM   29  C23 UNL     1       5.644  -2.690   1.786  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.460  -1.829   2.710  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.708  -1.525   2.216  1.00  0.00           O  
HETATM   32  C25 UNL     1       5.727  -0.560   3.110  1.00  0.00           C  
HETATM   33  O8  UNL     1       6.579   0.249   3.827  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.259   0.091   1.810  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.365   0.214   0.992  1.00  0.00           O  
HETATM   36  C27 UNL     1       6.594   1.520   0.586  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.476   1.644  -0.775  1.00  0.00           O  
HETATM   38  C28 UNL     1       7.418   0.970  -1.511  1.00  0.00           C  
HETATM   39  C29 UNL     1       8.056   1.876  -2.573  1.00  0.00           C  
HETATM   40  O11 UNL     1       7.070   2.351  -3.454  1.00  0.00           O  
HETATM   41  C30 UNL     1       8.537   0.379  -0.714  1.00  0.00           C  
HETATM   42  O12 UNL     1       9.614   0.172  -1.606  1.00  0.00           O  
HETATM   43  C31 UNL     1       9.036   1.326   0.351  1.00  0.00           C  
HETATM   44  O13 UNL     1       9.812   0.612   1.240  1.00  0.00           O  
HETATM   45  C32 UNL     1       7.917   2.054   1.040  1.00  0.00           C  
HETATM   46  O14 UNL     1       7.937   3.433   0.769  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.543  -1.200  -0.714  1.00  0.00           C  
HETATM   48  C34 UNL     1       2.316  -1.132  -1.975  1.00  0.00           C  
HETATM   49  C35 UNL     1       1.643  -2.653  -0.207  1.00  0.00           C  
HETATM   50  O15 UNL     1       0.998  -2.682   1.017  1.00  0.00           O  
HETATM   51  C36 UNL     1       0.074  -0.919  -0.808  1.00  0.00           C  
HETATM   52  C37 UNL     1      -0.606  -1.816  -1.791  1.00  0.00           C  
HETATM   53  C38 UNL     1      -1.764  -1.262  -2.497  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.533  -0.130  -1.884  1.00  0.00           C  
HETATM   55  C40 UNL     1      -2.860   0.814  -3.077  1.00  0.00           C  
HETATM   56  C41 UNL     1      -5.991   0.104  -0.238  1.00  0.00           C  
HETATM   57  C42 UNL     1      -6.398   0.957   0.961  1.00  0.00           C  
HETATM   58  H1  UNL     1      -9.446   4.639  -0.454  1.00  0.00           H  
HETATM   59  H2  UNL     1      -9.020   3.593  -1.842  1.00  0.00           H  
HETATM   60  H3  UNL     1     -10.396   3.086  -0.785  1.00  0.00           H  
HETATM   61  H4  UNL     1      -9.000   0.998   3.103  1.00  0.00           H  
HETATM   62  H5  UNL     1      -8.112   2.512   2.514  1.00  0.00           H  
HETATM   63  H6  UNL     1      -7.207   1.096   3.241  1.00  0.00           H  
HETATM   64  H7  UNL     1      -8.762  -0.849   2.347  1.00  0.00           H  
HETATM   65  H8  UNL     1      -8.923  -1.003   0.587  1.00  0.00           H  
HETATM   66  H9  UNL     1      -6.334  -1.311   2.235  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.308  -2.538   1.439  1.00  0.00           H  
HETATM   68  H11 UNL     1      -8.429  -1.576  -2.509  1.00  0.00           H  
HETATM   69  H12 UNL     1      -5.265  -3.235   0.287  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.589  -1.912   1.246  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.973  -2.320  -0.359  1.00  0.00           H  
HETATM   72  H15 UNL     1      -4.143  -2.777  -1.609  1.00  0.00           H  
HETATM   73  H16 UNL     1      -5.522   0.013  -2.748  1.00  0.00           H  
HETATM   74  H17 UNL     1      -5.164  -1.765  -2.815  1.00  0.00           H  
HETATM   75  H18 UNL     1      -4.122  -0.654  -3.625  1.00  0.00           H  
HETATM   76  H19 UNL     1      -4.306   1.499   1.213  1.00  0.00           H  
HETATM   77  H20 UNL     1      -1.897   0.066   1.136  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.945   1.802   0.921  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.819   1.828  -1.290  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.417   1.312  -2.131  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.058   2.260  -2.129  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.041   0.803  -3.138  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.125   2.324   0.071  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.098   0.920   1.207  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.089   1.480   1.357  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.379   1.688  -0.380  1.00  0.00           H  
HETATM   87  H30 UNL     1       2.077  -0.805   1.345  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.610  -1.218   1.977  1.00  0.00           H  
HETATM   89  H32 UNL     1       4.864  -3.237   2.323  1.00  0.00           H  
HETATM   90  H33 UNL     1       6.334  -3.438   1.339  1.00  0.00           H  
HETATM   91  H34 UNL     1       6.622  -2.429   3.648  1.00  0.00           H  
HETATM   92  H35 UNL     1       8.099  -2.214   1.642  1.00  0.00           H  
HETATM   93  H36 UNL     1       4.806  -0.836   3.670  1.00  0.00           H  
HETATM   94  H37 UNL     1       6.065   0.574   4.627  1.00  0.00           H  
HETATM   95  H38 UNL     1       4.745   1.052   2.003  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.791   2.138   1.049  1.00  0.00           H  
HETATM   97  H40 UNL     1       6.961   0.121  -2.100  1.00  0.00           H  
HETATM   98  H41 UNL     1       8.783   1.317  -3.178  1.00  0.00           H  
HETATM   99  H42 UNL     1       8.601   2.710  -2.083  1.00  0.00           H  
HETATM  100  H43 UNL     1       7.534   3.031  -4.015  1.00  0.00           H  
HETATM  101  H44 UNL     1       8.279  -0.624  -0.318  1.00  0.00           H  
HETATM  102  H45 UNL     1      10.454   0.517  -1.258  1.00  0.00           H  
HETATM  103  H46 UNL     1       9.668   2.091  -0.152  1.00  0.00           H  
HETATM  104  H47 UNL     1       9.401   0.669   2.141  1.00  0.00           H  
HETATM  105  H48 UNL     1       8.017   1.971   2.145  1.00  0.00           H  
HETATM  106  H49 UNL     1       7.373   3.575  -0.032  1.00  0.00           H  
HETATM  107  H50 UNL     1       1.779  -0.923  -2.893  1.00  0.00           H  
HETATM  108  H51 UNL     1       2.906  -2.076  -2.182  1.00  0.00           H  
HETATM  109  H52 UNL     1       3.131  -0.349  -1.909  1.00  0.00           H  
HETATM  110  H53 UNL     1       2.702  -2.979  -0.154  1.00  0.00           H  
HETATM  111  H54 UNL     1       1.148  -3.340  -0.924  1.00  0.00           H  
HETATM  112  H55 UNL     1       1.324  -3.365   1.627  1.00  0.00           H  
HETATM  113  H56 UNL     1      -0.341  -1.215   0.208  1.00  0.00           H  
HETATM  114  H57 UNL     1      -0.836  -2.810  -1.296  1.00  0.00           H  
HETATM  115  H58 UNL     1       0.193  -2.132  -2.531  1.00  0.00           H  
HETATM  116  H59 UNL     1      -2.495  -2.117  -2.642  1.00  0.00           H  
HETATM  117  H60 UNL     1      -1.473  -1.044  -3.558  1.00  0.00           H  
HETATM  118  H61 UNL     1      -3.874   1.181  -3.077  1.00  0.00           H  
HETATM  119  H62 UNL     1      -2.231   1.764  -2.985  1.00  0.00           H  
HETATM  120  H63 UNL     1      -2.570   0.409  -4.036  1.00  0.00           H  
HETATM  121  H64 UNL     1      -6.565   0.425  -1.088  1.00  0.00           H  
HETATM  122  H65 UNL     1      -5.892   0.626   1.896  1.00  0.00           H  
HETATM  123  H66 UNL     1      -6.205   2.006   0.694  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   57
CONECT    6   61   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   13   56
CONECT   10   11   11   12
CONECT   12   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   17   54
CONECT   16   73   74   75
CONECT   17   18   18   56
CONECT   18   19   76
CONECT   19   20   77   78
CONECT   20   21   54   79
CONECT   21   22   23   51
CONECT   22   80   81   82
CONECT   23   24   83   84
CONECT   24   25   85   86
CONECT   25   26   47   87
CONECT   26   27
CONECT   27   28   34   88
CONECT   28   29
CONECT   29   30   89   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   95
CONECT   35   36
CONECT   36   37   45   96
CONECT   37   38
CONECT   38   39   41   97
CONECT   39   40   98   99
CONECT   40  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44   45  103
CONECT   44  104
CONECT   45   46  105
CONECT   46  106
CONECT   47   48   49   51
CONECT   48  107  108  109
CONECT   49   50  110  111
CONECT   50  112
CONECT   51   52  113
CONECT   52   53  114  115
CONECT   53   54  116  117
CONECT   54   55
CONECT   55  118  119  120
CONECT   56   57  121
CONECT   57  122  123
END

HMDB0040879
     RDKit          3D
Phytolaccoside D2
123129  0  0  0  0  0  0  0  0999 V2000
   -9.4024    3.5937   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    2.8871    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7540    1.5095    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6898    0.9868   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8733    0.8111    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    1.4287    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437   -0.6476    1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9899   -1.4506    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -1.3845    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476   -2.0107   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813   -3.1991   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2481   -1.4141   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -2.1566    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -2.0257   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.6316   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.7202   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.2024   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    0.8771    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8559    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.7312   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.5193   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    1.1909   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.2437    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.0707    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.3678    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.3831    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.9173    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -1.9712    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -2.6896    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -1.8289    2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080   -1.5253    2.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.5599    3.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    0.2490    3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    0.0906    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    0.2140    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944    1.5201    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.6438   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.9696   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    1.8757   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    2.3511   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    0.3790   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    0.1721   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363    1.3256    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    0.6122    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    2.0545    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371    3.4333    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.2004   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162   -1.1316   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -2.6533   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.6823    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.9187   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.8162   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -1.2615   -2.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -0.1301   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.8136   -3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915    0.1037   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3979    0.9571    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464    4.6395   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196    3.5927   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3956    3.0858   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9998    0.9976    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1119    2.5115    2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    1.0956    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7615   -0.8494    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9226   -1.0028    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3083   -2.5380    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9064   -2.0758   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.3488   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -2.9793   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -3.3398   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -3.3645    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2148    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -2.8103   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -2.1315   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -2.1174   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -1.0442   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.1807   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    1.7638   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    0.4093   -4.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    0.4254   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918    0.6255    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.0060    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₄₂H₆₆O₁₅

Average Molecular Weight

810.9644

Monoisotopic Molecular Weight

810.440171442

IUPAC Name

10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

111199-24-7

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)

InChI Key

CTWMGJMDAUJZDO-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
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040879)

Source

Endogenous

Endogenous (HMDB: HMDB0040879)

Plant

Plant (HMDB: HMDB0040879)

Animal

Animal (HMDB: HMDB0040879)

Exogenous

Food

Food (HMDB: HMDB0040879)

Fruit

Fruits (FooDB: FOOD00871)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0040879)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040879)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040879)

Lipid metabolism pathway (HMDB: HMDB0040879)

Cellular process

Cell signaling (HMDB: HMDB0040879)

Biochemical process

Lipid transport (HMDB: HMDB0040879)

Role

Biological role

Energy source (HMDB: HMDB0040879)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040879)

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	0.13 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.74	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.75 m³·mol⁻¹	ChemAxon
Polarizability	88.45 Å³	ChemAxon
Number of Rings	7	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]-	308.39	30932474
DeepCCS	[M+Na]+	282.973	30932474
AllCCS	[M+H]+	273.0	32859911
AllCCS	[M+H-H2O]+	272.9	32859911
AllCCS	[M+NH4]+	273.0	32859911
AllCCS	[M+Na]+	273.0	32859911
AllCCS	[M-H]-	244.2	32859911
AllCCS	[M+Na-2H]-	249.7	32859911
AllCCS	[M+HCOO]-	255.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytolaccoside D2	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3633.7	Standard polar	33892256
Phytolaccoside D2	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	5298.3	Standard non polar	33892256
Phytolaccoside D2	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	6167.5	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 - Phytolaccoside D2 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccoside D2 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	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 - Phytolaccoside D2 10V, Positive-QTOF	splash10-029w-0100749810-426c7cbf204bd64d2df6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 20V, Positive-QTOF	splash10-00l2-0100947100-64be2aba93d43d3160f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 40V, Positive-QTOF	splash10-067i-0400952200-789d86b7eb7a985bbfad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 10V, Negative-QTOF	splash10-05r1-2510337940-972dc538f98ced20fd1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 20V, Negative-QTOF	splash10-00os-0900758500-56c3fecf8c7bebb1e0c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 40V, Negative-QTOF	splash10-014i-6900761000-a9db379e5465c4c55b52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 10V, Positive-QTOF	splash10-03dj-0000911760-efd032a86d3f7bcaac1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 20V, Positive-QTOF	splash10-0w31-0101900120-a6d0fd8b0a3d61e4a3da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 40V, Positive-QTOF	splash10-03e9-1625951110-e9b21ec1ad9b46f85476	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 10V, Negative-QTOF	splash10-0a4i-0000000390-b6695285a4f673c6697f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 20V, Negative-QTOF	splash10-052r-3200002920-3e29619d9bc2f3e31cd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccoside D2 40V, Negative-QTOF	splash10-052b-5400039110-df2624e6332c724b3675	2021-09-23	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

Not Available

FooDB ID

FDB020711

KNApSAcK ID

C00056851

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

13878346

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 Phytolaccoside D2 (HMDB0040879)

MOL for HMDB0040879 (Phytolaccoside D2)

3D MOL for HMDB0040879 (Phytolaccoside D2)

3D SDF for HMDB0040879 (Phytolaccoside D2)

3D-SDF for HMDB0040879 (Phytolaccoside D2)

PDB for HMDB0040879 (Phytolaccoside D2)

3D PDB for HMDB0040879 (Phytolaccoside D2)

SMILES for HMDB0040879 (Phytolaccoside D2)

INCHI for HMDB0040879 (Phytolaccoside D2)

Structure for HMDB0040879 (Phytolaccoside D2)

3D Structure for HMDB0040879 (Phytolaccoside D2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra