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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:26:44 UTC

Update Date

2021-09-26 23:12:49 UTC

HMDB ID

HMDB0256850

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prosaikogenin A

Description

2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol 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 very few articles have been published on 2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prosaikogenin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prosaikogenin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191520462D          

 44 49  0  0  0  0            999 V2000
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0256850
     RDKit          3D
Prosaikogenin A
102107  0  0  0  0  0  0  0  0999 V2000
    6.5069    0.6008    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.9847    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.2448    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    0.2108   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3701    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.7135   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.1185   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.4143   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.5960   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9261   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.1712   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.0363    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3706    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.6674    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.8513    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9003   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.1267   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.4786   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5148   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.4231   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -1.4830   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -2.4515   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -2.5285   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -3.8478   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996   -2.2772    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.8962    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -0.4065    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.1738    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -2.5063    1.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.0179    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    1.7546    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    1.7311    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.6695    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.9161   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.2964   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.4340    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -1.0947   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.0419   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.0750    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -2.0614   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -0.8456    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -0.1569   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.0185    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347    0.5730    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.5371    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.3550    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    1.3561    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    1.9523    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.3996   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.7564   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.4821    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.8495   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    2.2733    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4882   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.7016   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.0839   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.4671   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.4577   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.3749    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.1500    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.4077    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.4301    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.6794    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.5478    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    3.3624    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    2.9891   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0645   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.0733   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -0.9367   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.9875   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984   -1.5341   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -3.1980   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -3.0012   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7879   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -4.2636    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126   -4.5347   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -2.4884   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -3.0635    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -0.9127    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759   -0.1970    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -0.7078    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -1.1039    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -3.0855    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.0132    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    2.4593    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    2.7954    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.3220    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.2788   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.6894   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    3.7494   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.9242    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -2.2270    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.1071    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.6794   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4655   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.9149   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -1.5348    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.7573   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.8277   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    0.6898   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.6663    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    1.3807    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 35  6  1  0
 16  9  1  0
 33 19  1  0
 33 14  1  0
 27 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
M  END


  Mrv1533004191520462D          

 44 49  0  0  0  0            999 V2000
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256850

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3

> <INCHI_KEY>
UAUUFLADFXKYAU-UHFFFAOYSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.19967820651951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.4812822936666663

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238134376538394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220824503587217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785730267115918

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
168.69180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256850
     RDKit          3D
Prosaikogenin A
102107  0  0  0  0  0  0  0  0999 V2000
    6.5069    0.6008    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.9847    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.2448    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    0.2108   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3701    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.7135   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.1185   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.4143   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.5960   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9261   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.1712   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.0363    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3706    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.6674    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.8513    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9003   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.1267   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.4786   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5148   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.4231   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -1.4830   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -2.4515   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -2.5285   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -3.8478   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996   -2.2772    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.8962    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -0.4065    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.1738    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -2.5063    1.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.0179    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    1.7546    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    1.7311    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.6695    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.9161   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.2964   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.4340    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -1.0947   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.0419   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.0750    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -2.0614   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -0.8456    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -0.1569   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.0185    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347    0.5730    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.5371    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.3550    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    1.3561    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    1.9523    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.3996   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.7564   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.4821    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.8495   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    2.2733    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4882   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.7016   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.0839   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.4671   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.4577   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.3749    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.1500    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.4077    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.4301    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.6794    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.5478    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    3.3624    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    2.9891   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0645   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.0733   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -0.9367   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.9875   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984   -1.5341   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -3.1980   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -3.0012   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7879   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -4.2636    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126   -4.5347   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -2.4884   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -3.0635    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -0.9127    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759   -0.1970    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -0.7078    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -1.1039    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -3.0855    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.0132    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    2.4593    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    2.7954    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.3220    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.2788   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.6894   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    3.7494   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.9242    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -2.2270    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.1071    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.6794   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4655   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.9149   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -1.5348    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.7573   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.8277   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    0.6898   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.6663    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    1.3807    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 35  6  1  0
 16  9  1  0
 33 19  1  0
 33 14  1  0
 27 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   30                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   14   19   34                                             
CONECT   34   33                                                            
CONECT   35   11    6   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39    4   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0256850
HETATM    1  C1  UNL     1       6.507   0.601   2.717  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.233   0.985   1.463  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.423   1.245   0.406  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.611   0.211  -0.032  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.346   0.370   0.465  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.357   0.713  -0.444  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.958   2.118  -0.177  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.504   2.414  -0.018  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.635   1.596  -0.913  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.056   1.926  -2.342  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.873   0.171  -0.519  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.331  -0.036   0.852  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.100   0.371   1.038  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.492   1.667   0.460  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.204   2.851   1.369  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.824   1.900  -0.847  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.463   1.127  -1.940  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.608   0.479  -1.868  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.332   0.515  -0.602  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.226  -0.423  -0.292  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.447  -1.483  -1.275  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.529  -2.451  -1.042  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.430  -2.529  -2.299  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.902  -3.848  -0.970  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.400  -2.277   0.140  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.402  -0.896   0.739  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.971  -0.407   0.975  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.330  -1.174   2.097  1.00  0.00           C  
HETATM   29  O3  UNL     1      -4.131  -2.506   1.871  1.00  0.00           O  
HETATM   30  C27 UNL     1      -5.114   1.018   1.447  1.00  0.00           C  
HETATM   31  O4  UNL     1      -5.956   1.755   0.635  1.00  0.00           O  
HETATM   32  C28 UNL     1      -3.780   1.731   1.536  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.003   1.670   0.262  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.412   2.916  -0.540  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.282  -0.296  -0.606  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.421  -1.434   0.430  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.522  -1.095  -1.912  1.00  0.00           C  
HETATM   38  O5  UNL     1       1.550  -2.042  -2.110  1.00  0.00           O  
HETATM   39  C34 UNL     1       6.296  -1.075   0.145  1.00  0.00           C  
HETATM   40  O6  UNL     1       6.013  -2.061  -0.772  1.00  0.00           O  
HETATM   41  C35 UNL     1       7.810  -0.846   0.013  1.00  0.00           C  
HETATM   42  O7  UNL     1       8.107  -0.157  -1.162  1.00  0.00           O  
HETATM   43  C36 UNL     1       8.319  -0.018   1.172  1.00  0.00           C  
HETATM   44  O8  UNL     1       9.535   0.573   0.905  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.391   0.537   2.570  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.894  -0.355   3.152  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.624   1.356   3.545  1.00  0.00           H  
HETATM   48  H4  UNL     1       7.769   1.952   1.701  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.530   0.400  -1.149  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.926   0.756  -1.428  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.424   2.482   0.795  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.430   2.850  -0.910  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.236   2.273   1.033  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.365   3.488  -0.346  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.358   2.702  -2.775  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.030   1.084  -3.025  1.00  0.00           H  
HETATM   57  H13 UNL     1       2.049   2.467  -2.362  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.278  -0.458  -1.226  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.992   0.375   1.650  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.328  -1.150   1.050  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.273   0.408   2.142  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.764  -0.430   0.645  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.676   3.679   0.852  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.731   2.548   2.334  1.00  0.00           H  
HETATM   65  H21 UNL     1      -2.152   3.362   1.718  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.948   2.989  -1.119  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.968   1.065  -2.925  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.011  -0.073  -2.726  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.712  -0.937  -2.235  1.00  0.00           H  
HETATM   70  H26 UNL     1      -3.468  -1.988  -1.450  1.00  0.00           H  
HETATM   71  H27 UNL     1      -6.698  -1.534  -2.653  1.00  0.00           H  
HETATM   72  H28 UNL     1      -7.278  -3.198  -2.127  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.782  -3.001  -3.078  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.791  -3.788  -1.006  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.138  -4.264   0.028  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.313  -4.535  -1.714  1.00  0.00           H  
HETATM   77  H33 UNL     1      -7.454  -2.488  -0.145  1.00  0.00           H  
HETATM   78  H34 UNL     1      -6.177  -3.064   0.912  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.942  -0.913   1.685  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.876  -0.197   0.036  1.00  0.00           H  
HETATM   81  H37 UNL     1      -3.374  -0.708   2.399  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.965  -1.104   3.032  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.267  -3.085   2.657  1.00  0.00           H  
HETATM   84  H40 UNL     1      -5.542   1.013   2.475  1.00  0.00           H  
HETATM   85  H41 UNL     1      -6.413   2.459   1.193  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.083   2.795   1.779  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.227   1.322   2.405  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.406   3.279  -0.209  1.00  0.00           H  
HETATM   89  H45 UNL     1      -3.511   2.689  -1.620  1.00  0.00           H  
HETATM   90  H46 UNL     1      -2.703   3.749  -0.350  1.00  0.00           H  
HETATM   91  H47 UNL     1       3.436  -1.924   0.278  1.00  0.00           H  
HETATM   92  H48 UNL     1       1.726  -2.227   0.085  1.00  0.00           H  
HETATM   93  H49 UNL     1       2.318  -1.107   1.453  1.00  0.00           H  
HETATM   94  H50 UNL     1       3.469  -1.679  -1.694  1.00  0.00           H  
HETATM   95  H51 UNL     1       2.789  -0.466  -2.751  1.00  0.00           H  
HETATM   96  H52 UNL     1       1.121  -1.915  -3.005  1.00  0.00           H  
HETATM   97  H53 UNL     1       6.171  -1.535   1.159  1.00  0.00           H  
HETATM   98  H54 UNL     1       6.268  -1.757  -1.673  1.00  0.00           H  
HETATM   99  H55 UNL     1       8.332  -1.828  -0.014  1.00  0.00           H  
HETATM  100  H56 UNL     1       8.617   0.690  -0.977  1.00  0.00           H  
HETATM  101  H57 UNL     1       8.433  -0.666   2.061  1.00  0.00           H  
HETATM  102  H58 UNL     1       9.708   1.381   1.415  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7   35   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   11   16
CONECT   10   55   56   57
CONECT   11   12   35   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   16   33
CONECT   15   63   64   65
CONECT   16   17   66
CONECT   17   18   18   67
CONECT   18   19   68
CONECT   19   20   20   33
CONECT   20   21   27
CONECT   21   22   69   70
CONECT   22   23   24   25
CONECT   23   71   72   73
CONECT   24   74   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   30
CONECT   28   29   81   82
CONECT   29   83
CONECT   30   31   32   84
CONECT   31   85
CONECT   32   33   86   87
CONECT   33   34
CONECT   34   88   89   90
CONECT   35   36   37
CONECT   36   91   92   93
CONECT   37   38   94   95
CONECT   38   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   43   99
CONECT   42  100
CONECT   43   44  101
CONECT   44  102
END

HMDB0256850
     RDKit          3D
Prosaikogenin A
102107  0  0  0  0  0  0  0  0999 V2000
    6.5069    0.6008    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.9847    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.2448    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    0.2108   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3701    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    0.7135   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.1185   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.4143   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.5960   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.9261   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.1712   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.0363    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3706    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.6674    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.8513    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.9003   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    1.1267   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.4786   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    0.5148   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.4231   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -1.4830   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -2.4515   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -2.5285   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -3.8478   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996   -2.2772    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.8962    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -0.4065    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.1738    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -2.5063    1.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.0179    1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    1.7546    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    1.7311    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    1.6695    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.9161   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.2964   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.4340    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -1.0947   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.0419   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.0750    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -2.0614   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -0.8456    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -0.1569   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.0185    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347    0.5730    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    0.5371    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -0.3550    3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    1.3561    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    1.9523    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.3996   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.7564   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.4821    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.8495   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    2.2733    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4882   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.7016   -2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.0839   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.4671   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.4577   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.3749    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.1500    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.4077    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.4301    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.6794    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.5478    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    3.3624    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    2.9891   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0645   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.0733   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -0.9367   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.9875   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984   -1.5341   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -3.1980   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7821   -3.0012   -3.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -3.7879   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -4.2636    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126   -4.5347   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -2.4884   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772   -3.0635    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -0.9127    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759   -0.1970    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -0.7078    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -1.1039    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -3.0855    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    1.0132    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132    2.4593    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    2.7954    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    1.3220    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    3.2788   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.6894   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    3.7494   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -1.9242    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -2.2270    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -1.1071    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.6794   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.4655   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -1.9149   -3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -1.5348    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.7573   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319   -1.8277   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    0.6898   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.6663    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078    1.3807    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 11 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
  4 39  1  0
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 33 19  1  0
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 27 20  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
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  4 49  1  0
  6 50  1  0
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 34 89  1  0
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 36 91  1  0
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 36 93  1  0
 37 94  1  0
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 42100  1  0
 43101  1  0
 44102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₈

Average Molecular Weight

618.852

Monoisotopic Molecular Weight

618.413168828

IUPAC Name

2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3

InChI Key

UAUUFLADFXKYAU-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
Steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	2.48	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.69 m³·mol⁻¹	ChemAxon
Polarizability	71.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	270.646	30932474
DeepCCS	[M+Na]+	245.973	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prosaikogenin A	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(O)C1O	3228.0	Standard polar	33892256
Prosaikogenin A	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(O)C1O	4309.6	Standard non polar	33892256
Prosaikogenin A	CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(O)C1O	5169.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prosaikogenin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

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

85090970

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Prosaikogenin A (HMDB0256850)

MOL for HMDB0256850 (Prosaikogenin A)

3D MOL for HMDB0256850 (Prosaikogenin A)

3D SDF for HMDB0256850 (Prosaikogenin A)

3D-SDF for HMDB0256850 (Prosaikogenin A)

PDB for HMDB0256850 (Prosaikogenin A)

3D PDB for HMDB0256850 (Prosaikogenin A)

SMILES for HMDB0256850 (Prosaikogenin A)

INCHI for HMDB0256850 (Prosaikogenin A)

Structure for HMDB0256850 (Prosaikogenin A)

3D Structure for HMDB0256850 (Prosaikogenin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra