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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:08 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034309

Secondary Accession Numbers

HMDB34309

Metabolite Identification

Common Name

Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]

Description

Sennoside F belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Sennoside F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Sennoside F has been detected, but not quantified in, green vegetables. This could make sennoside F a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307432D          

 61 69  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670    3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5195    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0137    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1492    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1900    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4014    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3256    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2906    3.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3431    0.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6025    2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    1.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9553    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537    0.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0486    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839    1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  1  0  0  0  0
 24  9  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42  3  1  0  0  0  0
 42 10  1  0  0  0  0
 42 21  1  0  0  0  0
 42 24  1  0  0  0  0
 43  4  1  0  0  0  0
 43 11  1  0  0  0  0
 43 25  1  0  0  0  0
 43 30  1  0  0  0  0
 44 12  1  0  0  0  0
 44 20  1  0  0  0  0
 45 15  1  0  0  0  0
 46 26  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 36  1  0  0  0  0
 53 37  1  0  0  0  0
 54 17  1  0  0  0  0
 54 39  1  0  0  0  0
 55 18  1  0  0  0  0
 55 39  1  0  0  0  0
 56 16  1  0  0  0  0
 56 44  1  0  0  0  0
 57 22  1  0  0  0  0
 57 41  1  0  0  0  0
 58 28  1  0  0  0  0
 58 40  1  0  0  0  0
 59 29  1  0  0  0  0
 59 41  1  0  0  0  0
 60 38  1  0  0  0  0
 60 40  1  0  0  0  0
 61 27  1  0  0  0  0
 61 44  1  0  0  0  0
M  END

HMDB0034309
     RDKit          3D
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]
133141  0  0  0  0  0  0  0  0999 V2000
   12.2843   -0.3675   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    0.6354   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240    0.2145   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    0.9711   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.3305    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022   -0.0340    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.8042    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -0.8257   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -1.0771    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.8006    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -0.9324    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.1893    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -1.4489   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -2.0094   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.7902    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.9655   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.2793    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.1249    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -0.5152    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583    0.4263    0.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    1.5305   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564    2.2782    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223    3.4213   -0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    4.4263   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936    4.8100   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    6.1555   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    6.9876   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    7.1147   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1297    6.2685   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7182    5.2470   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026    5.6249    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503    5.1320    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    1.0990   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    1.9016   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -0.2902   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8382   -0.2293   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -1.2340   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047   -2.2938   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -3.5148   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -4.0176   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -5.3838   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706   -5.7607   -2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523   -7.1493   -2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384   -5.9979   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -7.1628   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919   -5.0374    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136   -5.6588    1.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -4.4956    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -3.9557    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    0.9140    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.9345    1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -0.3478    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -1.4048    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -0.1403    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.2719    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    1.4207    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.4547    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    0.7794   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927    0.3053    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    1.1876    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    1.5591    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612   -1.1504   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099   -0.7750   -2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    0.1910   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4899    1.6147   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    0.4577   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -0.8732   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.0422   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    0.7517   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181    0.5241    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363    1.8638    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817   -1.5871    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -1.9699   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -2.7728    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.0260    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.1475    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -2.1830   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.5343   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -2.8365    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.2495   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847    0.0385   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -2.0677   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.6572   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.0510    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -1.1968    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    2.1864    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563    1.6076    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    2.5508    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    4.1267    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    6.3343   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    6.4446   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    7.9871   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597    6.6654   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8654    6.9595   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3812    4.7298   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    6.3034    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580    5.8897    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.0463   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307432D          

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M  END
> <DATABASE_ID>
HMDB0034309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3

> <INCHI_KEY>
HHWRCNJOZBSQCB-UHFFFAOYSA-N

> <FORMULA>
C44H72O17

> <MOLECULAR_WEIGHT>
873.0323

> <EXACT_MASS>
872.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.21499920159738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.6507129403333375

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333195769109558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861764054442396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
255.9099999999999

> <JCHEM_REFRACTIVITY>
210.69330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034309
     RDKit          3D
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]
133141  0  0  0  0  0  0  0  0999 V2000
   12.2843   -0.3675   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    0.6354   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240    0.2145   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    0.9711   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.3305    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022   -0.0340    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.8042    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -0.8257   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -1.0771    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.8006    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -0.9324    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.1893    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -1.4489   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.405   5.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.857  -0.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.245   0.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.703   1.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.559   4.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.707   0.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.012   2.459   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.021   4.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.016   1.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.175   3.264   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.479   1.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.474   2.548   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.866   1.888   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.632   0.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.628   1.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.404   1.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.324  -1.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.942   5.658   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      34.240   0.993   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.858   3.745   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.330   5.927   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.862   2.817   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.638   3.354   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      22.787   2.996   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      29.783   3.924   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.020   0.601   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      30.319  -0.115   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      28.091   1.351   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.250   3.085   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.861  -1.133   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.095   0.422   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   21                                                       
CONECT    6    5   23                                                       
CONECT    7   12   19                                                       
CONECT    8   10   22                                                       
CONECT    9   11   24                                                       
CONECT   10    8   42                                                       
CONECT   11    9   43                                                       
CONECT   12    7   44                                                       
CONECT   13   21   22                                                       
CONECT   14   25   27                                                       
CONECT   15   28   45                                                       
CONECT   16   19   56                                                       
CONECT   17   26   54                                                       
CONECT   18   29   55                                                       
CONECT   19    1    7   16                                                  
CONECT   20    2   30   44                                                  
CONECT   21    5   13   42                                                  
CONECT   22    8   13   57                                                  
CONECT   23    6   24   25                                                  
CONECT   24    9   23   42                                                  
CONECT   25   14   23   43                                                  
CONECT   26   17   31   46                                                  
CONECT   27   14   30   61                                                  
CONECT   28   15   32   58                                                  
CONECT   29   18   33   59                                                  
CONECT   30   20   27   43                                                  
CONECT   31   26   36   47                                                  
CONECT   32   28   34   48                                                  
CONECT   33   29   35   49                                                  
CONECT   34   32   37   50                                                  
CONECT   35   33   38   51                                                  
CONECT   36   31   39   52                                                  
CONECT   37   34   40   53                                                  
CONECT   38   35   41   60                                                  
CONECT   39   36   54   55                                                  
CONECT   40   37   58   60                                                  
CONECT   41   38   57   59                                                  
CONECT   42    3   10   21   24                                             
CONECT   43    4   11   25   30                                             
CONECT   44   12   20   56   61                                             
CONECT   45   15                                                            
CONECT   46   26                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   17   39                                                       
CONECT   55   18   39                                                       
CONECT   56   16   44                                                       
CONECT   57   22   41                                                       
CONECT   58   28   40                                                       
CONECT   59   29   41                                                       
CONECT   60   38   40                                                       
CONECT   61   27   44                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0034309
HETATM    1  C1  UNL     1      12.284  -0.367  -1.400  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.166   0.635  -1.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.924   0.214  -2.000  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.762   0.971  -1.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.491   0.330   0.010  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.702  -0.034   0.555  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.758   0.804   0.205  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.742  -0.826  -0.247  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.000  -1.077   0.897  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.690  -1.801   0.583  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.691  -0.932   1.240  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.281  -1.189   0.992  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.881  -1.449  -0.433  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.448  -2.009  -0.328  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.624  -0.790   0.111  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.821  -0.965  -0.162  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.767  -0.279   0.763  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.876   0.125   0.020  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.052  -0.515   0.393  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.958   0.426   0.819  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.022   1.530  -0.067  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.256   2.278   0.302  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.522   3.421  -0.399  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.589   4.426  -0.296  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.194   4.810  -1.572  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.882   6.156  -1.649  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.156   6.988  -1.656  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.667   7.115  -2.953  1.00  0.00           O  
HETATM   29  C22 UNL     1      -7.130   6.268  -0.738  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.718   5.247  -1.488  1.00  0.00           O  
HETATM   31  C23 UNL     1      -6.303   5.625   0.358  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.150   5.132   1.361  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.923   1.099  -1.487  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.622   1.902  -2.390  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.490  -0.290  -1.641  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.838  -0.229  -1.218  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.693  -1.234  -0.777  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.505  -2.294  -0.400  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.044  -3.515  -0.893  1.00  0.00           C  
HETATM   40  O13 UNL     1      -6.067  -4.018  -1.681  1.00  0.00           O  
HETATM   41  C28 UNL     1      -6.150  -5.384  -1.745  1.00  0.00           C  
HETATM   42  C29 UNL     1      -7.271  -5.761  -2.717  1.00  0.00           C  
HETATM   43  O14 UNL     1      -7.352  -7.149  -2.776  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.538  -5.998  -0.411  1.00  0.00           C  
HETATM   45  O15 UNL     1      -5.799  -7.163  -0.253  1.00  0.00           O  
HETATM   46  C31 UNL     1      -6.092  -5.037   0.710  1.00  0.00           C  
HETATM   47  O16 UNL     1      -6.014  -5.659   1.930  1.00  0.00           O  
HETATM   48  C32 UNL     1      -4.754  -4.496   0.213  1.00  0.00           C  
HETATM   49  O17 UNL     1      -3.994  -3.956   1.237  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.234   0.914   1.475  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.224   0.934   1.751  1.00  0.00           C  
HETATM   52  C35 UNL     1       0.958  -0.348   1.500  1.00  0.00           C  
HETATM   53  C36 UNL     1       0.526  -1.405   2.526  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.433  -0.140   1.676  1.00  0.00           C  
HETATM   55  C38 UNL     1       2.890   1.272   1.391  1.00  0.00           C  
HETATM   56  C39 UNL     1       4.351   1.421   1.688  1.00  0.00           C  
HETATM   57  C40 UNL     1       5.204   0.455   0.903  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.133   0.779  -0.561  1.00  0.00           C  
HETATM   59  C42 UNL     1       6.593   0.305   1.425  1.00  0.00           C  
HETATM   60  C43 UNL     1       7.643   1.188   0.912  1.00  0.00           C  
HETATM   61  C44 UNL     1       8.544   1.559   2.105  1.00  0.00           C  
HETATM   62  H1  UNL     1      12.261  -1.150  -0.616  1.00  0.00           H  
HETATM   63  H2  UNL     1      12.310  -0.775  -2.428  1.00  0.00           H  
HETATM   64  H3  UNL     1      13.244   0.191  -1.257  1.00  0.00           H  
HETATM   65  H4  UNL     1      11.490   1.615  -1.696  1.00  0.00           H  
HETATM   66  H5  UNL     1       9.981   0.458  -3.080  1.00  0.00           H  
HETATM   67  H6  UNL     1       9.782  -0.873  -1.835  1.00  0.00           H  
HETATM   68  H7  UNL     1       8.971   2.042  -1.276  1.00  0.00           H  
HETATM   69  H8  UNL     1       7.891   0.752  -2.027  1.00  0.00           H  
HETATM   70  H9  UNL     1      11.618   0.524   0.864  1.00  0.00           H  
HETATM   71  H10 UNL     1      10.536   1.864   0.370  1.00  0.00           H  
HETATM   72  H11 UNL     1       7.582  -1.587   1.681  1.00  0.00           H  
HETATM   73  H12 UNL     1       5.561  -1.970  -0.487  1.00  0.00           H  
HETATM   74  H13 UNL     1       5.726  -2.773   1.145  1.00  0.00           H  
HETATM   75  H14 UNL     1       4.865  -1.026   2.356  1.00  0.00           H  
HETATM   76  H15 UNL     1       3.025  -2.147   1.546  1.00  0.00           H  
HETATM   77  H16 UNL     1       3.563  -2.183  -0.855  1.00  0.00           H  
HETATM   78  H17 UNL     1       2.758  -0.534  -1.041  1.00  0.00           H  
HETATM   79  H18 UNL     1       1.386  -2.837   0.378  1.00  0.00           H  
HETATM   80  H19 UNL     1       1.120  -2.250  -1.355  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.985   0.038  -0.572  1.00  0.00           H  
HETATM   82  H21 UNL     1      -1.033  -2.068  -0.156  1.00  0.00           H  
HETATM   83  H22 UNL     1      -1.081  -0.657  -1.219  1.00  0.00           H  
HETATM   84  H23 UNL     1      -2.178  -1.051   1.487  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.820  -1.197   1.225  1.00  0.00           H  
HETATM   86  H25 UNL     1      -4.127   2.186   0.139  1.00  0.00           H  
HETATM   87  H26 UNL     1      -7.156   1.608   0.171  1.00  0.00           H  
HETATM   88  H27 UNL     1      -6.224   2.551   1.383  1.00  0.00           H  
HETATM   89  H28 UNL     1      -4.732   4.127   0.352  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.352   6.334  -2.612  1.00  0.00           H  
HETATM   91  H30 UNL     1      -4.203   6.445  -0.837  1.00  0.00           H  
HETATM   92  H31 UNL     1      -5.933   7.987  -1.199  1.00  0.00           H  
HETATM   93  H32 UNL     1      -7.560   6.665  -2.956  1.00  0.00           H  
HETATM   94  H33 UNL     1      -7.865   6.959  -0.328  1.00  0.00           H  
HETATM   95  H34 UNL     1      -8.381   4.730  -0.949  1.00  0.00           H  
HETATM   96  H35 UNL     1      -5.529   6.303   0.740  1.00  0.00           H  
HETATM   97  H36 UNL     1      -7.458   5.890   1.926  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.878   1.046  -1.864  1.00  0.00           H  
HETATM   99  H38 UNL     1      -6.526   1.561  -2.598  1.00  0.00           H  
HETATM  100  H39 UNL     1      -5.440  -0.639  -2.699  1.00  0.00           H  
HETATM  101  H40 UNL     1      -7.448  -0.267  -2.001  1.00  0.00           H  
HETATM  102  H41 UNL     1      -3.879  -1.660  -1.399  1.00  0.00           H  
HETATM  103  H42 UNL     1      -4.100  -3.388  -1.473  1.00  0.00           H  
HETATM  104  H43 UNL     1      -5.225  -5.832  -2.094  1.00  0.00           H  
HETATM  105  H44 UNL     1      -8.242  -5.360  -2.337  1.00  0.00           H  
HETATM  106  H45 UNL     1      -7.036  -5.395  -3.739  1.00  0.00           H  
HETATM  107  H46 UNL     1      -6.543  -7.587  -2.428  1.00  0.00           H  
HETATM  108  H47 UNL     1      -7.601  -6.229  -0.354  1.00  0.00           H  
HETATM  109  H48 UNL     1      -6.374  -7.850   0.130  1.00  0.00           H  
HETATM  110  H49 UNL     1      -6.796  -4.158   0.686  1.00  0.00           H  
HETATM  111  H50 UNL     1      -6.940  -5.655   2.323  1.00  0.00           H  
HETATM  112  H51 UNL     1      -4.174  -5.332  -0.240  1.00  0.00           H  
HETATM  113  H52 UNL     1      -4.521  -3.412   1.868  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.833   1.006   2.432  1.00  0.00           H  
HETATM  115  H54 UNL     1      -1.551   1.834   0.901  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.381   1.277   2.814  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.677   1.704   1.060  1.00  0.00           H  
HETATM  118  H57 UNL     1      -0.139  -2.159   2.082  1.00  0.00           H  
HETATM  119  H58 UNL     1       0.064  -0.902   3.426  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.398  -1.960   2.929  1.00  0.00           H  
HETATM  121  H60 UNL     1       2.639  -0.285   2.781  1.00  0.00           H  
HETATM  122  H61 UNL     1       2.590   1.658   0.416  1.00  0.00           H  
HETATM  123  H62 UNL     1       2.366   1.915   2.162  1.00  0.00           H  
HETATM  124  H63 UNL     1       4.630   2.491   1.493  1.00  0.00           H  
HETATM  125  H64 UNL     1       4.502   1.272   2.786  1.00  0.00           H  
HETATM  126  H65 UNL     1       5.946   1.503  -0.867  1.00  0.00           H  
HETATM  127  H66 UNL     1       4.203   1.352  -0.767  1.00  0.00           H  
HETATM  128  H67 UNL     1       5.264  -0.090  -1.226  1.00  0.00           H  
HETATM  129  H68 UNL     1       6.534   0.262   2.538  1.00  0.00           H  
HETATM  130  H69 UNL     1       7.344   2.138   0.466  1.00  0.00           H  
HETATM  131  H70 UNL     1       7.945   1.474   3.060  1.00  0.00           H  
HETATM  132  H71 UNL     1       9.373   0.844   2.233  1.00  0.00           H  
HETATM  133  H72 UNL     1       8.869   2.610   2.055  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    7   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    8   60
CONECT    6    7
CONECT    7   70   71
CONECT    8    9
CONECT    9   10   59   72
CONECT   10   11   73   74
CONECT   11   12   57   75
CONECT   12   13   54   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   52   81
CONECT   16   17   82   83
CONECT   17   18   50   84
CONECT   18   19
CONECT   19   20   37   85
CONECT   20   21
CONECT   21   22   33   86
CONECT   22   23   87   88
CONECT   23   24
CONECT   24   25   31   89
CONECT   25   26
CONECT   26   27   90   91
CONECT   27   28   29   92
CONECT   28   93
CONECT   29   30   31   94
CONECT   30   95
CONECT   31   32   96
CONECT   32   97
CONECT   33   34   35   98
CONECT   34   99
CONECT   35   36   37  100
CONECT   36  101
CONECT   37   38  102
CONECT   38   39
CONECT   39   40   48  103
CONECT   40   41
CONECT   41   42   44  104
CONECT   42   43  105  106
CONECT   43  107
CONECT   44   45   46  108
CONECT   45  109
CONECT   46   47   48  110
CONECT   47  111
CONECT   48   49  112
CONECT   49  113
CONECT   50   51  114  115
CONECT   51   52  116  117
CONECT   52   53   54
CONECT   53  118  119  120
CONECT   54   55  121
CONECT   55   56  122  123
CONECT   56   57  124  125
CONECT   57   58   59
CONECT   58  126  127  128
CONECT   59   60  129
CONECT   60   61  130
CONECT   61  131  132  133
END

HMDB0034309
     RDKit          3D
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]
133141  0  0  0  0  0  0  0  0999 V2000
   12.2843   -0.3675   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    0.6354   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240    0.2145   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    0.9711   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    0.3305    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022   -0.0340    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.8042    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -0.8257   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -1.0771    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   -1.8006    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -0.9324    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.1893    0.9923 C   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

Not Available

Chemical Formula

C₄₄H₇₂O₁₇

Average Molecular Weight

873.0323

Monoisotopic Molecular Weight

872.476950878

IUPAC Name

2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

244762-26-3

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3

InChI Key

HHWRCNJOZBSQCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
Phenolic glycoside
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034309)

Biofluid or Excreta

Urine (HMDB: HMDB0034309)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034309)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034309)

Source

Endogenous

Endogenous (HMDB: HMDB0034309)

Plant

Plant (HMDB: HMDB0034309)

Animal

Animal (HMDB: HMDB0034309)

Exogenous

Food

Food (HMDB: HMDB0034309)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034309)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034309)

Cellular process

Cell signaling (HMDB: HMDB0034309)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034309)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034309)

Nutrient

Nutrient (HMDB: HMDB0034309)

Molecular messenger

Signaling molecule (HMDB: HMDB0034309)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 267 °C	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	0.31 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.69 m³·mol⁻¹	ChemAxon
Polarizability	95.21 Å³	ChemAxon
Number of Rings	9	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]-	314.404	30932474
DeepCCS	[M+Na]+	288.787	30932474
AllCCS	[M+H]+	277.1	32859911
AllCCS	[M+H-H2O]+	277.4	32859911
AllCCS	[M+NH4]+	276.8	32859911
AllCCS	[M+Na]+	276.7	32859911
AllCCS	[M-H]-	251.4	32859911
AllCCS	[M+Na-2H]-	257.3	32859911
AllCCS	[M+HCOO]-	263.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4172.7	Standard polar	33892256
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	5438.6	Standard non polar	33892256
Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	6591.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Positive-QTOF	splash10-07vl-5305816690-e81991a1379c76d6a6a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Positive-QTOF	splash10-016r-3355982410-6aadf9db958dd5d6ae47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Positive-QTOF	splash10-014i-9314421010-4dff22f9dc2c82876444	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Negative-QTOF	splash10-014j-8901503460-ed2eafcd2a068f09ef8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Negative-QTOF	splash10-017j-2901401110-c8ce7ea6b956cd09fe48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Negative-QTOF	splash10-016u-9802400000-b497950dac0f777c1d74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Positive-QTOF	splash10-00di-0000000490-dc95d5ce27b876b0f6a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Positive-QTOF	splash10-006t-0315150970-9a7ebca49db96144696e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Positive-QTOF	splash10-00r7-9533033800-e273259bf573308ce8d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 10V, Negative-QTOF	splash10-00di-0000000290-bb8ec81f7c8898e70de1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 20V, Negative-QTOF	splash10-007a-4000000920-8c471850659df7f72b32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] 40V, Negative-QTOF	splash10-05mo-9110044200-c349f827e2521dc280df	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012659

KNApSAcK ID

Not Available

Chemspider ID

30777047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751545

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 Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] (HMDB0034309)

MOL for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

3D MOL for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

3D SDF for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

3D-SDF for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

PDB for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

3D PDB for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

SMILES for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

INCHI for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

Structure for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

3D Structure for HMDB0034309 (Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra