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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:47:33 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034865

Secondary Accession Numbers

HMDB34865

Metabolite Identification

Common Name

Pitheduloside B

Description

Pitheduloside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Pitheduloside B.

Structure

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


  Mrv0541 05061308062D          

 62 69  0  0  0  0            999 V2000
   12.6679    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3204   -4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7086   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231   -2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652   -2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -4.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   -2.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665   -1.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -2.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -0.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  7  2  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  9  1  0  0  0  0
 27  8  1  0  0  0  0
 28 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 13  1  0  0  0  0
 40 17  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41 26  1  0  0  0  0
 41 28  1  0  0  0  0
 42  5  1  0  0  0  0
 42 11  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43  6  1  0  0  0  0
 43 14  1  0  0  0  0
 43 21  1  0  0  0  0
 44 12  1  0  0  0  0
 44 27  1  0  0  0  0
 44 43  1  0  0  0  0
 45 15  1  0  0  0  0
 45 16  1  0  0  0  0
 45 22  1  0  0  0  0
 45 39  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 52 33  1  0  0  0  0
 53 34  1  0  0  0  0
 54 39  2  0  0  0  0
 55 39  1  0  0  0  0
 56 18  1  0  0  0  0
 56 36  1  0  0  0  0
 57 19  1  0  0  0  0
 57 38  1  0  0  0  0
 58 20  1  0  0  0  0
 58 38  1  0  0  0  0
 59 25  1  0  0  0  0
 59 37  1  0  0  0  0
 60 28  1  0  0  0  0
 60 37  1  0  0  0  0
 61 35  1  0  0  0  0
 61 36  1  0  0  0  0
 44 62  1  0  0  0  0
M  END

HMDB0034865
     RDKit          3D
Pitheduloside B
136143  0  0  0  0  0  0  0  0999 V2000
    9.4226    2.2163   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    1.5973   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    2.3155   -3.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    0.1516   -2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -0.7578   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -0.3201    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884    0.0458    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    1.2016    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909   -0.8948    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -1.5650    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -1.3889    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.2234    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844    0.8237    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    0.2339    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.0572   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.6314   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.1824    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.1922    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -2.2755    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.7547    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.5779    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.0933    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.2173    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.5541   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3251   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -0.2245   -2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.4001   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -1.9532   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -1.3432   -2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193   -2.0124   -3.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5278   -1.3753   -4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5609   -2.0358   -3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1479   -3.1153   -3.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -2.5673   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -3.7091   -2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -1.4160   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215   -1.4443   -0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0135   -0.4747    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8065   -1.1512    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8243   -0.3106    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2556    1.0350    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4176    1.9891    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055    0.8775    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    2.1437    2.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0613    0.3534    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.3325    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.1117   -2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    1.3353   -3.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.2292   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.4663   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.9249   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    1.8461    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.7525    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.0325    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.3610    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.1078    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.1642    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    0.6221    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.5719    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.5541    3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778    0.8460    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    1.8096   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606    2.8180   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    2.9236   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    1.3856   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    2.0199   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    1.9601   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    3.4020   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.0089   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0713   -0.1206   -2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -1.7661   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -0.9533   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561   -1.3912    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -2.2419    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.1703    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -1.3034    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909   -2.3268    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.6086    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    0.6804    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    1.8510    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.3878   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.0810   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.4912   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -2.2626    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.1748    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -1.8672    3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -2.6066    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -2.8662    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -1.3705   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.1089   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.0617    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.1087   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.4608   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.1667   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.1698   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5648   -0.3368   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308062D          

 62 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034865

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)

> <INCHI_KEY>
WBBKABSSSHJZGN-UHFFFAOYSA-N

> <FORMULA>
C46H74O16

> <MOLECULAR_WEIGHT>
883.0702

> <EXACT_MASS>
882.49768632

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
96.0272828771652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.5429963803333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.891329040649868

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7442591616263465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268772380269153

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
218.93940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034865
     RDKit          3D
Pitheduloside B
136143  0  0  0  0  0  0  0  0999 V2000
    9.4226    2.2163   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    1.5973   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    2.3155   -3.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    0.1516   -2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -0.7578   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -0.3201    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884    0.0458    0.7655 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      23.647   1.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.667   1.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.645  -8.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.665  -8.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.988  -3.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.989  -5.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.656  -1.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.322  -2.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.322  -7.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.321  -4.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.655  -4.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.656  -6.369   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.991  -0.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.323  -4.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.991  -1.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.657  -4.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.323  -0.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.652   2.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.320   2.101   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.320  -2.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.990  -2.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.323  -1.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.318   2.101   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.986   2.871   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.320  -4.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.989  -6.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.322  -4.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.321  -6.369   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.318   0.561   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.653   2.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.986  -4.829   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.986  -6.369   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.652  -0.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.320  -7.139   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.653   0.561   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.985   0.561   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.654  -6.369   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.986  -0.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.991  -3.289   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.657   0.561   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.655  -7.139   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.988  -4.829   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.990  -4.059   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.656  -4.829   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.657  -2.519   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.016   2.871   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.986   4.411   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.016  -0.209   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.319   2.871   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.653  -4.059   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.653  -7.139   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.652  -1.749   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.320  -8.679   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      23.991  -4.829   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.324  -2.519   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.985   2.101   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.320   0.561   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       7.986  -1.749   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.654  -4.829   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.987  -7.139   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.319  -0.209   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      18.656  -3.289   0.000  0.00  0.00           C+0
CONECT    1   40                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7    8   21                                                       
CONECT    8    7   27                                                       
CONECT    9   12   26                                                       
CONECT   10   11   28                                                       
CONECT   11   10   42                                                       
CONECT   12    9   44                                                       
CONECT   13   15   40                                                       
CONECT   14   16   43                                                       
CONECT   15   13   45                                                       
CONECT   16   14   45                                                       
CONECT   17   22   40                                                       
CONECT   18   23   56                                                       
CONECT   19   24   57                                                       
CONECT   20   25   58                                                       
CONECT   21    7   22   43                                                  
CONECT   22   17   21   45                                                  
CONECT   23   18   29   46                                                  
CONECT   24   19   30   47                                                  
CONECT   25   20   31   59                                                  
CONECT   26    9   41   42                                                  
CONECT   27    8   42   44                                                  
CONECT   28   10   41   60                                                  
CONECT   29   23   33   48                                                  
CONECT   30   24   35   49                                                  
CONECT   31   25   32   50                                                  
CONECT   32   31   34   51                                                  
CONECT   33   29   36   52                                                  
CONECT   34   32   37   53                                                  
CONECT   35   30   38   61                                                  
CONECT   36   33   56   61                                                  
CONECT   37   34   59   60                                                  
CONECT   38   35   57   58                                                  
CONECT   39   45   54   55                                                  
CONECT   40    1    2   13   17                                             
CONECT   41    3    4   26   28                                             
CONECT   42    5   11   26   27                                             
CONECT   43    6   14   21   44                                             
CONECT   44   12   27   43   62                                             
CONECT   45   15   16   22   39                                             
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   39                                                            
CONECT   55   39                                                            
CONECT   56   18   36                                                       
CONECT   57   19   38                                                       
CONECT   58   20   38                                                       
CONECT   59   25   37                                                       
CONECT   60   28   37                                                       
CONECT   61   35   36                                                       
CONECT   62   44                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0034865
HETATM    1  C1  UNL     1       9.423   2.216  -1.866  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.068   1.597  -2.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.463   2.316  -3.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.094   0.152  -2.412  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.472  -0.758  -1.317  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.126  -0.320   0.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.388   0.046   0.765  1.00  0.00           C  
HETATM    8  O1  UNL     1       9.604   1.202   1.215  1.00  0.00           O  
HETATM    9  O2  UNL     1      10.391  -0.895   0.948  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.595  -1.565   0.761  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.766  -1.389   1.967  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.767  -0.223   1.893  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.384   0.824   2.825  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.876   0.234   0.518  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.951   0.057  -0.342  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.688  -0.631  -0.014  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.531  -1.182   1.342  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.048  -1.192   1.665  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.872  -2.275   2.754  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.317  -1.755   0.489  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.202  -1.578   0.617  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.461  -0.093   0.488  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.816   0.217   0.562  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.445   0.554  -0.587  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.521  -0.325  -0.886  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.813  -0.225  -2.254  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.390  -1.400  -2.899  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.560  -1.953  -2.583  1.00  0.00           O  
HETATM   29  C24 UNL     1      -6.753  -1.343  -2.818  1.00  0.00           C  
HETATM   30  O6  UNL     1      -7.319  -2.012  -3.986  1.00  0.00           O  
HETATM   31  C25 UNL     1      -8.528  -1.375  -4.218  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.561  -2.036  -3.306  1.00  0.00           C  
HETATM   33  O7  UNL     1     -10.148  -3.115  -3.958  1.00  0.00           O  
HETATM   34  C27 UNL     1      -8.792  -2.567  -2.078  1.00  0.00           C  
HETATM   35  O8  UNL     1      -8.144  -3.709  -2.492  1.00  0.00           O  
HETATM   36  C28 UNL     1      -7.796  -1.416  -1.778  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.422  -1.444  -0.463  1.00  0.00           O  
HETATM   38  C29 UNL     1      -8.013  -0.475   0.315  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.807  -1.151   1.259  1.00  0.00           O  
HETATM   40  C30 UNL     1      -9.824  -0.311   1.677  1.00  0.00           C  
HETATM   41  C31 UNL     1      -9.256   1.035   2.030  1.00  0.00           C  
HETATM   42  O11 UNL     1      -9.418   1.989   1.029  1.00  0.00           O  
HETATM   43  C32 UNL     1      -7.805   0.877   2.391  1.00  0.00           C  
HETATM   44  O12 UNL     1      -7.299   2.144   2.654  1.00  0.00           O  
HETATM   45  C33 UNL     1      -7.061   0.353   1.145  1.00  0.00           C  
HETATM   46  O13 UNL     1      -5.968  -0.333   1.583  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.367   1.112  -2.602  1.00  0.00           C  
HETATM   48  O14 UNL     1      -4.519   1.335  -3.960  1.00  0.00           O  
HETATM   49  C35 UNL     1      -3.530   2.229  -1.973  1.00  0.00           C  
HETATM   50  O15 UNL     1      -4.153   3.466  -2.107  1.00  0.00           O  
HETATM   51  C36 UNL     1      -3.104   1.925  -0.574  1.00  0.00           C  
HETATM   52  O16 UNL     1      -4.157   1.846   0.330  1.00  0.00           O  
HETATM   53  C37 UNL     1       0.412   0.753   1.334  1.00  0.00           C  
HETATM   54  C38 UNL     1       0.850   2.032   0.612  1.00  0.00           C  
HETATM   55  C39 UNL     1      -0.566   1.361   2.386  1.00  0.00           C  
HETATM   56  C40 UNL     1       1.491   0.108   2.103  1.00  0.00           C  
HETATM   57  C41 UNL     1       2.567   1.164   2.320  1.00  0.00           C  
HETATM   58  C42 UNL     1       3.751   0.622   3.066  1.00  0.00           C  
HETATM   59  C43 UNL     1       4.403  -0.572   2.410  1.00  0.00           C  
HETATM   60  C44 UNL     1       4.690  -1.554   3.553  1.00  0.00           C  
HETATM   61  C45 UNL     1       7.178   0.846   0.162  1.00  0.00           C  
HETATM   62  C46 UNL     1       7.131   1.810  -0.936  1.00  0.00           C  
HETATM   63  H1  UNL     1       9.761   2.818  -2.760  1.00  0.00           H  
HETATM   64  H2  UNL     1       9.440   2.924  -1.024  1.00  0.00           H  
HETATM   65  H3  UNL     1      10.149   1.386  -1.781  1.00  0.00           H  
HETATM   66  H4  UNL     1       6.382   2.020  -3.406  1.00  0.00           H  
HETATM   67  H5  UNL     1       8.016   1.960  -4.193  1.00  0.00           H  
HETATM   68  H6  UNL     1       7.600   3.402  -3.254  1.00  0.00           H  
HETATM   69  H7  UNL     1       8.772  -0.009  -3.305  1.00  0.00           H  
HETATM   70  H8  UNL     1       7.071  -0.121  -2.806  1.00  0.00           H  
HETATM   71  H9  UNL     1       8.027  -1.766  -1.574  1.00  0.00           H  
HETATM   72  H10 UNL     1       9.583  -0.953  -1.401  1.00  0.00           H  
HETATM   73  H11 UNL     1      10.356  -1.391   1.849  1.00  0.00           H  
HETATM   74  H12 UNL     1       7.097  -2.242   0.001  1.00  0.00           H  
HETATM   75  H13 UNL     1       8.502  -2.170   1.064  1.00  0.00           H  
HETATM   76  H14 UNL     1       7.447  -1.303   2.839  1.00  0.00           H  
HETATM   77  H15 UNL     1       6.191  -2.327   2.102  1.00  0.00           H  
HETATM   78  H16 UNL     1       6.057   0.609   3.891  1.00  0.00           H  
HETATM   79  H17 UNL     1       7.505   0.680   2.908  1.00  0.00           H  
HETATM   80  H18 UNL     1       6.231   1.851   2.512  1.00  0.00           H  
HETATM   81  H19 UNL     1       5.012   0.388  -1.402  1.00  0.00           H  
HETATM   82  H20 UNL     1       2.897   0.081  -0.332  1.00  0.00           H  
HETATM   83  H21 UNL     1       3.648  -1.491  -0.759  1.00  0.00           H  
HETATM   84  H22 UNL     1       3.830  -2.263   1.316  1.00  0.00           H  
HETATM   85  H23 UNL     1       2.437  -3.175   2.496  1.00  0.00           H  
HETATM   86  H24 UNL     1       2.027  -1.867   3.767  1.00  0.00           H  
HETATM   87  H25 UNL     1       0.805  -2.607   2.784  1.00  0.00           H  
HETATM   88  H26 UNL     1       1.528  -2.866   0.449  1.00  0.00           H  
HETATM   89  H27 UNL     1       1.555  -1.370  -0.491  1.00  0.00           H  
HETATM   90  H28 UNL     1      -0.607  -2.109  -0.276  1.00  0.00           H  
HETATM   91  H29 UNL     1      -0.636  -2.062   1.477  1.00  0.00           H  
HETATM   92  H30 UNL     1      -0.211   0.109  -0.579  1.00  0.00           H  
HETATM   93  H31 UNL     1      -1.754   0.461  -1.452  1.00  0.00           H  
HETATM   94  H32 UNL     1      -2.733  -0.167  -2.689  1.00  0.00           H  
HETATM   95  H33 UNL     1      -4.344  -1.170  -4.040  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.629  -2.279  -2.889  1.00  0.00           H  
HETATM   97  H35 UNL     1      -6.565  -0.337  -3.257  1.00  0.00           H  
HETATM   98  H36 UNL     1      -8.436  -0.327  -3.885  1.00  0.00           H  
HETATM   99  H37 UNL     1      -8.846  -1.431  -5.280  1.00  0.00           H  
HETATM  100  H38 UNL     1     -10.341  -1.357  -2.976  1.00  0.00           H  
HETATM  101  H39 UNL     1      -9.913  -3.974  -3.521  1.00  0.00           H  
HETATM  102  H40 UNL     1      -9.527  -2.682  -1.288  1.00  0.00           H  
HETATM  103  H41 UNL     1      -8.212  -4.474  -1.869  1.00  0.00           H  
HETATM  104  H42 UNL     1      -8.468  -0.508  -1.877  1.00  0.00           H  
HETATM  105  H43 UNL     1      -8.687   0.189  -0.215  1.00  0.00           H  
HETATM  106  H44 UNL     1     -10.404  -0.748   2.526  1.00  0.00           H  
HETATM  107  H45 UNL     1     -10.578  -0.138   0.868  1.00  0.00           H  
HETATM  108  H46 UNL     1      -9.761   1.452   2.949  1.00  0.00           H  
HETATM  109  H47 UNL     1     -10.322   2.011   0.667  1.00  0.00           H  
HETATM  110  H48 UNL     1      -7.629   0.258   3.268  1.00  0.00           H  
HETATM  111  H49 UNL     1      -7.417   2.718   1.846  1.00  0.00           H  
HETATM  112  H50 UNL     1      -6.745   1.249   0.584  1.00  0.00           H  
HETATM  113  H51 UNL     1      -5.616  -0.041   2.461  1.00  0.00           H  
HETATM  114  H52 UNL     1      -5.361   1.228  -2.130  1.00  0.00           H  
HETATM  115  H53 UNL     1      -3.660   1.062  -4.410  1.00  0.00           H  
HETATM  116  H54 UNL     1      -2.606   2.272  -2.587  1.00  0.00           H  
HETATM  117  H55 UNL     1      -5.113   3.293  -2.294  1.00  0.00           H  
HETATM  118  H56 UNL     1      -2.431   2.702  -0.154  1.00  0.00           H  
HETATM  119  H57 UNL     1      -3.870   1.365   1.169  1.00  0.00           H  
HETATM  120  H58 UNL     1       1.373   1.869  -0.318  1.00  0.00           H  
HETATM  121  H59 UNL     1      -0.134   2.509   0.308  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.278   2.776   1.308  1.00  0.00           H  
HETATM  123  H61 UNL     1       0.004   1.962   3.120  1.00  0.00           H  
HETATM  124  H62 UNL     1      -1.305   2.004   1.874  1.00  0.00           H  
HETATM  125  H63 UNL     1      -0.990   0.505   2.929  1.00  0.00           H  
HETATM  126  H64 UNL     1       1.115  -0.065   3.163  1.00  0.00           H  
HETATM  127  H65 UNL     1       2.936   1.644   1.426  1.00  0.00           H  
HETATM  128  H66 UNL     1       2.112   1.943   2.967  1.00  0.00           H  
HETATM  129  H67 UNL     1       3.378   0.385   4.108  1.00  0.00           H  
HETATM  130  H68 UNL     1       4.420   1.488   3.201  1.00  0.00           H  
HETATM  131  H69 UNL     1       4.154  -1.249   4.501  1.00  0.00           H  
HETATM  132  H70 UNL     1       5.763  -1.472   3.911  1.00  0.00           H  
HETATM  133  H71 UNL     1       4.577  -2.596   3.285  1.00  0.00           H  
HETATM  134  H72 UNL     1       7.531   1.442   1.071  1.00  0.00           H  
HETATM  135  H73 UNL     1       6.110   1.974  -1.356  1.00  0.00           H  
HETATM  136  H74 UNL     1       7.390   2.870  -0.572  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    4   62
CONECT    3   66   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   10   61
CONECT    7    8    8    9
CONECT    9   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   14   59
CONECT   13   78   79   80
CONECT   14   15   15   61
CONECT   15   16   81
CONECT   16   17   82   83
CONECT   17   18   59   84
CONECT   18   19   20   56
CONECT   19   85   86   87
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23   53   92
CONECT   23   24
CONECT   24   25   51   93
CONECT   25   26
CONECT   26   27   47   94
CONECT   27   28   95   96
CONECT   28   29
CONECT   29   30   36   97
CONECT   30   31
CONECT   31   32   98   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37  104
CONECT   37   38
CONECT   38   39   45  105
CONECT   39   40
CONECT   40   41  106  107
CONECT   41   42   43  108
CONECT   42  109
CONECT   43   44   45  110
CONECT   44  111
CONECT   45   46  112
CONECT   46  113
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50   51  116
CONECT   50  117
CONECT   51   52  118
CONECT   52  119
CONECT   53   54   55   56
CONECT   54  120  121  122
CONECT   55  123  124  125
CONECT   56   57  126
CONECT   57   58  127  128
CONECT   58   59  129  130
CONECT   59   60
CONECT   60  131  132  133
CONECT   61   62  134
CONECT   62  135  136
END

HMDB0034865
     RDKit          3D
Pitheduloside B
136143  0  0  0  0  0  0  0  0999 V2000
    9.4226    2.2163   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    1.5973   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    2.3155   -3.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    0.1516   -2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -0.7578   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -0.3201    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884    0.0458    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    1.2016    1.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909   -0.8948    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949   -1.5650    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -1.3889    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.2234    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3844    0.8237    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    0.2339    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    0.0572   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.6314   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -1.1824    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.1922    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -2.2755    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.7547    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.5779    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -0.0933    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.2173    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    0.5541   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206   -0.3251   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -0.2245   -2.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.4001   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -1.9532   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -1.3432   -2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193   -2.0124   -3.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5278   -1.3753   -4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5609   -2.0358   -3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1479   -3.1153   -3.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -2.5673   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437   -3.7091   -2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -1.4160   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215   -1.4443   -0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0135   -0.4747    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8065   -1.1512    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8243   -0.3106    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2556    1.0350    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4176    1.9891    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055    0.8775    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    2.1437    2.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0613    0.3534    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.3325    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.1117   -2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    1.3353   -3.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.2292   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    3.4663   -2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.9249   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    1.8461    0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.7525    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.0325    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.3610    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.1078    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.1642    2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    0.6221    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.5719    2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.5541    3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778    0.8460    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    1.8096   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606    2.8180   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    2.9236   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    1.3856   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    2.0199   -3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155    1.9601   -4.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002    3.4020   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.0089   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0713   -0.1206   -2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -1.7661   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -0.9533   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561   -1.3912    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -2.2419    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.1703    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -1.3034    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909   -2.3268    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.6086    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    0.6804    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    1.8510    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8969    0.0810   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.4912   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -2.2626    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.1748    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -1.8672    3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -2.6066    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -2.8662    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -1.3705   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.1089   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7328   -0.1667   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.1698   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -2.2787   -2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648   -0.3368   -3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3409   -1.3570   -2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₄₆H₇₄O₁₆

Average Molecular Weight

883.0702

Monoisotopic Molecular Weight

882.49768632

IUPAC Name

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

Traditional Name

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

CAS Registry Number

189161-61-3

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)

InChI Key

WBBKABSSSHJZGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 222 °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	0.09 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	218.94 m³·mol⁻¹	ChemAxon
Polarizability	96.03 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.973	30932474
DeepCCS	[M+Na]+	291.767	30932474
AllCCS	[M+H]+	293.3	32859911
AllCCS	[M+H-H2O]+	293.5	32859911
AllCCS	[M+NH4]+	293.2	32859911
AllCCS	[M+Na]+	293.2	32859911
AllCCS	[M-H]-	240.4	32859911
AllCCS	[M+Na-2H]-	246.5	32859911
AllCCS	[M+HCOO]-	253.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pitheduloside B	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3955.3	Standard polar	33892256
Pitheduloside B	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5555.1	Standard non polar	33892256
Pitheduloside B	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	6696.6	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 - Pitheduloside B 10V, Positive-QTOF	splash10-05o9-0100901660-7e3653cb97b238310861	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 20V, Positive-QTOF	splash10-0a4i-0100901300-80a6c034013b0298d7d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 40V, Positive-QTOF	splash10-0a59-1413900210-bc41d64664d0d5b41cb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 10V, Negative-QTOF	splash10-001j-1540701490-1748ac81880d32ae0f58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 20V, Negative-QTOF	splash10-0bu1-0920800310-5020f43d9ad382c2e232	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 40V, Negative-QTOF	splash10-0a4l-5300900000-76b6cd40ffcba39c777a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 10V, Positive-QTOF	splash10-00m0-0004914080-fcda85914d57008182d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 20V, Positive-QTOF	splash10-001l-0529444470-3e081a5debf921583937	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 40V, Positive-QTOF	splash10-001a-0930001210-e53453db054355acdd01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 10V, Negative-QTOF	splash10-001i-0000000190-78799076f357c6443fa0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 20V, Negative-QTOF	splash10-0a59-9600002380-2cfa331a6216477fac65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pitheduloside B 40V, Negative-QTOF	splash10-00l6-7900001200-4748741aaa201bd8c334	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013435

KNApSAcK ID

C00057189

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76152479

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 Pitheduloside B (HMDB0034865)

MOL for HMDB0034865 (Pitheduloside B)

3D MOL for HMDB0034865 (Pitheduloside B)

3D SDF for HMDB0034865 (Pitheduloside B)

3D-SDF for HMDB0034865 (Pitheduloside B)

PDB for HMDB0034865 (Pitheduloside B)

3D PDB for HMDB0034865 (Pitheduloside B)

SMILES for HMDB0034865 (Pitheduloside B)

INCHI for HMDB0034865 (Pitheduloside B)

Structure for HMDB0034865 (Pitheduloside B)

3D Structure for HMDB0034865 (Pitheduloside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra