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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:09:17 UTC

Update Date

2021-09-23 06:09:17 UTC

HMDB ID

HMDB0302059

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diarctigenin

Description

Diarctigenin is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Diarctigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Diarctigenin can be found in burdock, which makes diarctigenin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212192D          

 54 59  0  0  0  0            999 V2000
   -3.1821    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0576    1.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8422    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6153    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7443    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4259    1.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8004    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6876   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0574    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0678   -0.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6512   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -2.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 43  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  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  2  0  0  0  0
 22 25  1  6  0  0  0
 21 36  1  1  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 54  1  1  0  0  0
 40 41  1  0  0  0  0
 40 43  1  6  0  0  0
 41 42  2  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0302059
     RDKit          3D
Diarctigenin
100105  0  0  0  0  0  0  0  0999 V2000
    8.9950   -2.2710   -3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5738   -1.1319   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -0.6878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.3249   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946   -0.8589    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    0.2471    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    0.7036    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.7075    1.9220 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6827    2.9806    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    3.5879    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.5631    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.8321    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.2665    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2202    0.3396    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.1996    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.3611    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.9191   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -3.0511   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8286   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.2759   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.8159   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.1341    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.4978    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.2561    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.2883    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.5880    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -1.0625    0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1709   -1.8232   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.4921   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -3.0601   -1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -3.0672   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -2.1810    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9535   -1.6493    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8841   -0.8382    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7600    0.5193    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6350    1.2305   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513    0.6223   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552    1.3076   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    2.7122   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -0.7647   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591   -1.4234   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -2.8258   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8805   -1.4869    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    1.6563    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.4411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.8124    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    4.4523    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8584    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    2.6565    0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.4081    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.8696    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.4313   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    1.0459   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2014    2.1855   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -2.0820   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   -2.5919   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -3.1425   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -2.1860   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -1.3962    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    1.2051    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.1202    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    1.9874    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    2.7722    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    3.6508    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.8126    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.4536    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    0.9048    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8462    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6105   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -3.1615   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -4.3957   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.6439   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.3225    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.1502    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.5172    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.3156   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -4.1083   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.6151   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -2.7677    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.9726    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -2.4516    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.0628    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668    2.3237   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4072    3.0990   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593    3.1475   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620    2.9775   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310   -3.1239   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904   -3.3665   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1087   -3.0805   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834   -2.5885    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.1156    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5120    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    3.9838   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    4.2972    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    3.6479   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.3041    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    1.7548    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    2.4762   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3624    2.0440    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386    3.0865   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
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 22 23  1  0
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 25 44  2  0
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 54 99  1  0
 54100  1  0
M  END


  Mrv0541 02241212192D          

 54 59  0  0  0  0            999 V2000
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   -3.8966    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8422    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402    5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4259    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6876   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6512   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011   -2.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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 30 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 39  1  0  0  0  0
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 39 54  1  1  0  0  0
 40 41  1  0  0  0  0
 40 43  1  6  0  0  0
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 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  0  0  0  0
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 45 52  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302059

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC(=C1O)C1=C(O)C(OC)=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
XYMRYKOVQDOJFH-VZNYXHRGSA-N

> <FORMULA>
C42H46O12

> <MOLECULAR_WEIGHT>
742.8074

> <EXACT_MASS>
742.298926936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.7675134720516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.549332679999999

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.02489647348956

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.167082302810684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.116093803662364

> <JCHEM_POLAR_SURFACE_AREA>
148.44

> <JCHEM_REFRACTIVITY>
199.31159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302059
     RDKit          3D
Diarctigenin
100105  0  0  0  0  0  0  0  0999 V2000
    8.9950   -2.2710   -3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5738   -1.1319   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -0.6878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.3249   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946   -0.8589    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    0.2471    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    0.7036    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.7075    1.9220 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6827    2.9806    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    3.5879    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.5631    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.8321    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.2665    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2202    0.3396    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.1996    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.3611    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.9191   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -3.0511   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8286   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.2759   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.8159   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.1341    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.4978    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.2561    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.2883    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.5880    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -1.0625    0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1709   -1.8232   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.4921   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -3.0601   -1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -3.0672   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -2.1810    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9535   -1.6493    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8841   -0.8382    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7600    0.5193    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6350    1.2305   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513    0.6223   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552    1.3076   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    2.7122   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -0.7647   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591   -1.4234   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -2.8258   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8805   -1.4869    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    1.6563    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.4411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.8124    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    4.4523    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8584    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    2.6565    0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.4081    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.8696    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.4313   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    1.0459   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2014    2.1855   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -2.0820   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   -2.5919   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -3.1425   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -2.1860   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -1.3962    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    1.2051    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.1202    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    1.9874    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    2.7722    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    3.6508    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.8126    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.4536    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    0.9048    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8462    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6105   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -3.1615   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -4.3957   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.6439   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.3225    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.1502    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.5172    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.3156   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -4.1083   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.6151   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -2.7677    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.9726    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -2.4516    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.0628    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668    2.3237   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4072    3.0990   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593    3.1475   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620    2.9775   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310   -3.1239   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904   -3.3665   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1087   -3.0805   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834   -2.5885    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.1156    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5120    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    3.9838   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    4.2972    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    3.6479   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.3041    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    1.7548    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    2.4762   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3624    2.0440    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386    3.0865   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
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 31 32  1  0
 32 33  1  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 25 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  2  0
 48 49  1  0
 22 50  2  0
  6 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 52  3  1  0
 13  8  1  0
 50 15  1  0
 48 23  1  0
 32 27  1  0
 43 34  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  1
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  9 64  1  0
 13 65  1  6
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 14 67  1  0
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 24 73  1  0
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 27 76  1  6
 31 77  1  0
 31 78  1  0
 32 79  1  1
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 33 81  1  0
 35 82  1  0
 36 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 42 87  1  0
 42 88  1  0
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 47 92  1  0
 47 93  1  0
 47 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 54 98  1  0
 54 99  1  0
 54100  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      -5.940   2.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.274   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.274  -0.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.940  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.606  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.606   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.273   2.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.939   4.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.273   3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.939   1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.605   2.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.605   3.740   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.940  -2.420   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.606  -3.190   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.273  -0.880   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.606   4.510   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.939   6.050   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.605   6.820   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.344   3.105   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.439   4.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.974   3.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.974   2.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.439   1.859   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.915   0.395   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.728   1.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.038   8.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.498   8.782   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.728   7.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.498   6.114   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.038   6.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.808   7.448   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.808  10.115   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.348  10.115   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.728  10.115   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.812  10.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.728   4.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.349   3.572   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.589   2.051   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.217   1.352   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.128   2.441   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.827   3.813   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.128   5.185   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.607   2.200   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.439  -1.365   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.350  -2.454   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.863  -2.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.464  -0.568   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.553   0.521   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.040   0.123   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -16.927  -1.763   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -18.016  -0.674   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.749  -3.941   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.660  -5.030   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.976  -0.169   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   15                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    9   12   17                                                  
CONECT    9    7    8   16                                                  
CONECT   10    7   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12    8   11                                                       
CONECT   13    4   14                                                       
CONECT   14   13                                                            
CONECT   15    5                                                            
CONECT   16    9                                                            
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19   20   23                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   25                                                  
CONECT   23   19   22   24                                                  
CONECT   24   23                                                            
CONECT   25   11   22                                                       
CONECT   26   27   31   32                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   26   30                                                       
CONECT   32   26   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34                                                            
CONECT   36   21   29                                                       
CONECT   37   38   41                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   54                                                  
CONECT   40   39   41   43                                                  
CONECT   41   37   40   42                                                  
CONECT   42   41                                                            
CONECT   43    2   40                                                       
CONECT   44   45   49   50                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   44   51                                                       
CONECT   51   50                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54   39   47                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0302059
HETATM    1  C1  UNL     1       8.995  -2.271  -3.386  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.574  -1.132  -2.777  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.008  -0.688  -1.576  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.931  -1.325  -1.000  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.395  -0.859   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.911   0.247   0.832  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.313   0.704   2.082  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.226   1.707   1.922  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.683   2.981   1.228  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.406   3.588   0.981  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.511   2.563   0.608  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.434   2.832   0.057  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.113   1.267   0.990  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.220   0.340   1.730  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.076  -0.200   0.991  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.228  -1.361   0.220  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.177  -1.919  -0.464  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.245  -3.051  -1.238  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.386  -3.829  -1.465  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.952  -1.276  -0.355  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.141  -1.816  -1.037  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.767  -0.134   0.394  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.544   0.498   0.519  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.667  -0.256   0.844  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.926   0.288   1.018  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.043  -0.588   1.362  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.908  -1.062   0.259  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.171  -1.823  -0.767  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.142  -1.492  -1.368  1.00  0.00           O  
HETATM   30  O7  UNL     1      -4.804  -3.060  -1.016  1.00  0.00           O  
HETATM   31  C24 UNL     1      -6.066  -3.067  -0.328  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.782  -2.181   0.860  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.954  -1.649   1.568  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.884  -0.838   0.732  1.00  0.00           C  
HETATM   35  C28 UNL     1      -7.760   0.519   0.636  1.00  0.00           C  
HETATM   36  C29 UNL     1      -8.635   1.230  -0.144  1.00  0.00           C  
HETATM   37  C30 UNL     1      -9.651   0.622  -0.846  1.00  0.00           C  
HETATM   38  O8  UNL     1     -10.555   1.308  -1.642  1.00  0.00           O  
HETATM   39  C31 UNL     1     -10.470   2.712  -1.769  1.00  0.00           C  
HETATM   40  C32 UNL     1      -9.751  -0.765  -0.727  1.00  0.00           C  
HETATM   41  O9  UNL     1     -10.759  -1.423  -1.415  1.00  0.00           O  
HETATM   42  C33 UNL     1     -10.877  -2.826  -1.304  1.00  0.00           C  
HETATM   43  C34 UNL     1      -8.880  -1.487   0.051  1.00  0.00           C  
HETATM   44  C35 UNL     1      -3.041   1.656   0.851  1.00  0.00           C  
HETATM   45  C36 UNL     1      -1.959   2.441   0.529  1.00  0.00           C  
HETATM   46  O10 UNL     1      -2.085   3.812   0.362  1.00  0.00           O  
HETATM   47  C37 UNL     1      -3.335   4.452   0.518  1.00  0.00           C  
HETATM   48  C38 UNL     1      -0.700   1.858   0.361  1.00  0.00           C  
HETATM   49  O11 UNL     1       0.380   2.657   0.036  1.00  0.00           O  
HETATM   50  C39 UNL     1       1.844   0.408   1.072  1.00  0.00           C  
HETATM   51  C40 UNL     1       8.985   0.870   0.242  1.00  0.00           C  
HETATM   52  C41 UNL     1       9.542   0.431  -0.939  1.00  0.00           C  
HETATM   53  O12 UNL     1      10.629   1.046  -1.553  1.00  0.00           O  
HETATM   54  C42 UNL     1      11.201   2.186  -0.940  1.00  0.00           C  
HETATM   55  H1  UNL     1       7.933  -2.082  -3.694  1.00  0.00           H  
HETATM   56  H2  UNL     1       9.565  -2.592  -4.282  1.00  0.00           H  
HETATM   57  H3  UNL     1       8.988  -3.143  -2.679  1.00  0.00           H  
HETATM   58  H4  UNL     1       7.545  -2.186  -1.525  1.00  0.00           H  
HETATM   59  H5  UNL     1       6.551  -1.396   0.598  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.118   1.205   2.690  1.00  0.00           H  
HETATM   61  H7  UNL     1       6.956  -0.120   2.734  1.00  0.00           H  
HETATM   62  H8  UNL     1       5.775   1.987   2.872  1.00  0.00           H  
HETATM   63  H9  UNL     1       7.228   2.772   0.294  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.210   3.651   1.930  1.00  0.00           H  
HETATM   65  H11 UNL     1       5.595   0.813   0.099  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.860  -0.454   2.179  1.00  0.00           H  
HETATM   67  H13 UNL     1       3.818   0.905   2.611  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.190  -1.846   0.152  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.109  -4.611  -2.211  1.00  0.00           H  
HETATM   70  H16 UNL     1       4.192  -3.162  -1.835  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.702  -4.396  -0.552  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.080  -2.644  -1.599  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.494  -1.323   0.955  1.00  0.00           H  
HETATM   74  H20 UNL     1      -4.664  -0.150   2.202  1.00  0.00           H  
HETATM   75  H21 UNL     1      -3.610  -1.517   1.847  1.00  0.00           H  
HETATM   76  H22 UNL     1      -5.595  -0.316  -0.175  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.319  -4.108  -0.047  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.781  -2.615  -1.042  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.167  -2.768   1.576  1.00  0.00           H  
HETATM   80  H26 UNL     1      -6.585  -0.973   2.382  1.00  0.00           H  
HETATM   81  H27 UNL     1      -7.506  -2.452   2.089  1.00  0.00           H  
HETATM   82  H28 UNL     1      -6.972   1.063   1.178  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.567   2.324  -0.251  1.00  0.00           H  
HETATM   84  H30 UNL     1     -11.407   3.099  -2.220  1.00  0.00           H  
HETATM   85  H31 UNL     1     -10.359   3.148  -0.740  1.00  0.00           H  
HETATM   86  H32 UNL     1      -9.562   2.978  -2.332  1.00  0.00           H  
HETATM   87  H33 UNL     1     -11.731  -3.124  -1.968  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.990  -3.366  -1.689  1.00  0.00           H  
HETATM   89  H35 UNL     1     -11.109  -3.081  -0.248  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.983  -2.589   0.129  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.993   2.116   0.975  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.188   5.512   0.255  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.029   3.984  -0.214  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.669   4.297   1.568  1.00  0.00           H  
HETATM   95  H41 UNL     1       0.229   3.648  -0.071  1.00  0.00           H  
HETATM   96  H42 UNL     1       1.655   1.304   1.647  1.00  0.00           H  
HETATM   97  H43 UNL     1       9.435   1.755   0.712  1.00  0.00           H  
HETATM   98  H44 UNL     1      12.163   2.476  -1.448  1.00  0.00           H  
HETATM   99  H45 UNL     1      11.362   2.044   0.132  1.00  0.00           H  
HETATM  100  H46 UNL     1      10.539   3.086  -1.056  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   52
CONECT    4    5   58
CONECT    5    6    6   59
CONECT    6    7   51
CONECT    7    8   60   61
CONECT    8    9   13   62
CONECT    9   10   63   64
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   65
CONECT   14   15   66   67
CONECT   15   16   16   50
CONECT   16   17   68
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   69   70   71
CONECT   20   21   22
CONECT   21   72
CONECT   22   23   50   50
CONECT   23   24   24   48
CONECT   24   25   73
CONECT   25   26   44   44
CONECT   26   27   74   75
CONECT   27   28   32   76
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   77   78
CONECT   32   33   79
CONECT   33   34   80   81
CONECT   34   35   35   43
CONECT   35   36   82
CONECT   36   37   37   83
CONECT   37   38   40
CONECT   38   39
CONECT   39   84   85   86
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   87   88   89
CONECT   43   90
CONECT   44   45   91
CONECT   45   46   48   48
CONECT   46   47
CONECT   47   92   93   94
CONECT   48   49
CONECT   49   95
CONECT   50   96
CONECT   51   52   52   97
CONECT   52   53
CONECT   53   54
CONECT   54   98   99  100
END

HMDB0302059
     RDKit          3D
Diarctigenin
100105  0  0  0  0  0  0  0  0999 V2000
    8.9950   -2.2710   -3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5738   -1.1319   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -0.6878   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313   -1.3249   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946   -0.8589    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114    0.2471    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    0.7036    2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.7075    1.9220 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6827    2.9806    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    3.5879    0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.5631    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    2.8321    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.2665    0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2202    0.3396    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.1996    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -1.3611    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.9191   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -3.0511   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8286   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.2759   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -1.8159   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -0.1341    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.4978    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.2561    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.2883    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428   -0.5880    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -1.0625    0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1709   -1.8232   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.4921   -1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -3.0601   -1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -3.0672   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -2.1810    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9535   -1.6493    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8841   -0.8382    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7600    0.5193    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6350    1.2305   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513    0.6223   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5552    1.3076   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    2.7122   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -0.7647   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591   -1.4234   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8767   -2.8258   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8805   -1.4869    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    1.6563    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.4411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    3.8124    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    4.4523    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8584    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    2.6565    0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.4081    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.8696    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    0.4313   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    1.0459   -1.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2014    2.1855   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   -2.0820   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   -2.5919   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -3.1425   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -2.1860   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -1.3962    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    1.2051    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.1202    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    1.9874    2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    2.7722    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    3.6508    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.8126    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.4536    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    0.9048    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8462    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6105   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -3.1615   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -4.3957   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.6439   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.3225    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.1502    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.5172    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.3156   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3193   -4.1083   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -2.6151   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668   -2.7677    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -0.9726    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057   -2.4516    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.0628    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668    2.3237   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4072    3.0990   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3593    3.1475   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620    2.9775   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310   -3.1239   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904   -3.3665   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1087   -3.0805   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834   -2.5885    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.1156    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5120    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    3.9838   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    4.2972    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    3.6479   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.3041    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    1.7548    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632    2.4762   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3624    2.0440    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5386    3.0865   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8  9  1  0
  9 10  1  0
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 54 99  1  0
 54100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₁₂

Average Molecular Weight

742.8074

Monoisotopic Molecular Weight

742.298926936

IUPAC Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

Traditional Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC(=C1O)C1=C(O)C(OC)=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

InChI Identifier

InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1

InChI Key

XYMRYKOVQDOJFH-VZNYXHRGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Linear 1,7-diphenylheptane skeleton
Biphenyl
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

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
logP	5.75	ALOGPS
logP	6.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	199.31 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	270.218	32859911
AllCCS	[M+H-H2O]+	269.301	32859911
AllCCS	[M+Na]+	271.269	32859911
AllCCS	[M+NH4]+	271.038	32859911
AllCCS	[M-H]-	260.362	32859911
AllCCS	[M+Na-2H]-	264.922	32859911
AllCCS	[M+HCOO]-	270.031	32859911
DeepCCS	[M+H]+	267.752	30932474
DeepCCS	[M-H]-	265.857	30932474
DeepCCS	[M-2H]-	299.743	30932474
DeepCCS	[M+Na]+	273.763	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 10V, Positive-QTOF	splash10-0006-0210002900-97943d9de4b72a6e0d48	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 20V, Positive-QTOF	splash10-06r2-0611239600-3b038e5db60ee0a324cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 40V, Positive-QTOF	splash10-03di-0900020100-e0da44211b748e5815bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 10V, Negative-QTOF	splash10-0006-0000000900-b94f23925d13837fb9b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 20V, Negative-QTOF	splash10-05bg-0125006900-c6bd2c05d9ce4861a984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 40V, Negative-QTOF	splash10-0a4i-0019015500-7550574bf0bf9c4b31b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 10V, Positive-QTOF	splash10-052f-0010012900-368f7d08863827db26b2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 20V, Positive-QTOF	splash10-0aor-0741144900-132ff41b7495f04edd3a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 40V, Positive-QTOF	splash10-01xt-0700009500-0898818be16092f6783e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 10V, Negative-QTOF	splash10-0006-0000000900-aa6724bd14a2e94f450e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 20V, Negative-QTOF	splash10-0a7j-0000116900-7e5400b503c788dc5ee2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarctigenin 40V, Negative-QTOF	splash10-000i-1010019700-820a4a6cd8d4723f0626	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001807

KNApSAcK ID

Not Available

Chemspider ID

17343375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215736

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

Not Available

Showing metabocard for Diarctigenin (HMDB0302059)

MOL for HMDB0302059 (Diarctigenin)

3D MOL for HMDB0302059 (Diarctigenin)

3D SDF for HMDB0302059 (Diarctigenin)

3D-SDF for HMDB0302059 (Diarctigenin)

PDB for HMDB0302059 (Diarctigenin)

3D PDB for HMDB0302059 (Diarctigenin)

SMILES for HMDB0302059 (Diarctigenin)

INCHI for HMDB0302059 (Diarctigenin)

Structure for HMDB0302059 (Diarctigenin)

3D Structure for HMDB0302059 (Diarctigenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra