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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:41 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039591

Secondary Accession Numbers

HMDB39591

Metabolite Identification

Common Name

Periandrin V

Description

Periandrin V 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 small amount of articles have been published on Periandrin V.

Structure

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


  Mrv0541 02241218562D          

 55 61  0  0  0  0            999 V2000
    4.6465    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    4.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -4.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -3.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END

HMDB0039591
     RDKit          3D
Periandrin V
117123  0  0  0  0  0  0  0  0999 V2000
   -8.6935   -2.1885    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077   -0.8045    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3184   -0.3507    3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8817   -1.0662    4.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    0.9128    3.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -0.8641    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.7120    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.7515    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.3957    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.2216    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.5118   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.3930   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.4651   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.2597   -2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.7259    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0321   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.2856   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.0209   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.4484   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    1.3481   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    0.9159   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    1.8967   -2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    2.9225   -2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    1.7474   -3.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.4189   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8456   -3.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.4311   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.6069   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.7818    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.4913    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -1.1950    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207   -1.9763    1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -1.2159    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -0.2916    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -0.7466    2.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4014   -0.2965    3.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.8012    4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.1758    2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.1347    2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.1213   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.5738   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9973   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.8855   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.1093   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.8542   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.7472   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.0158   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.6961   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    1.3557    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    1.3196   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    0.3435   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.4827   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -1.8366   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3759    0.2032   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7909    0.2119    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4024   -2.4033    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2794   -2.3383    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -2.9626    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4985    1.6725    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648   -1.0324    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -1.3489   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.0517    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -2.4823    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -0.6996    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.2738    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.2191   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.4772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.6505    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.1459    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.7773   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -1.4472    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.8036    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9337    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.8045   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.5505   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -0.2902   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -0.5474   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -1.5683   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -2.4144   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -1.5333    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -1.8642    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518   -0.5959    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -1.8930    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332    0.7401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066   -1.6189    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742   -1.1940    4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.9515    4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.2810    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    1.3961    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.6743    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    2.7947   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.3093   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    1.1767   -3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0404   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.7810   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.8665   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.8797   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.6197   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.5155    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8294   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    1.1991   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.9917   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1648   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.9321    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.2068    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    2.4776    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241218562D          

 55 61  0  0  0  0            999 V2000
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 39 40  1  0  0  0  0
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 40 46  1  0  0  0  0
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 41 43  2  0  0  0  0
 46 47  1  0  0  0  0
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 51 54  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039591

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OCC(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)

> <INCHI_KEY>
OHGFKHHCPIGSKE-UHFFFAOYSA-N

> <FORMULA>
C41H62O14

> <MOLECULAR_WEIGHT>
778.9226

> <EXACT_MASS>
778.413956692

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
83.90323828889774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.036847968666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.619386290987906

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4539757828617654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
193.14780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039591
     RDKit          3D
Periandrin V
117123  0  0  0  0  0  0  0  0999 V2000
   -8.6935   -2.1885    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077   -0.8045    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3184   -0.3507    3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8817   -1.0662    4.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    0.9128    3.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -0.8641    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.7120    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.7515    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.3957    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.2216    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.5118   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.3930   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.4651   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.2597   -2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.7259    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0321   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.2856   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.0209   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.4484   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    1.3481   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    0.9159   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4492   -0.2916    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -0.7466    2.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6364    2.5738   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9973   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.8855   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.1093   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.8542   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.7472   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.0158   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2961    1.3557    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    1.3196   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    0.3435   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.4827   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -1.8366   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2794   -2.3383    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9648   -1.0324    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -1.3489   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.0517    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -2.4823    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -0.6996    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.2738    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.2191   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1719   -1.6505    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5388   -1.7773   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -1.4472    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.8036    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9337    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.8045   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.5505   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -0.2902   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -0.5474   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -1.5683   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -2.4144   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -1.5333    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -1.8642    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518   -0.5959    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -1.8930    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332    0.7401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066   -1.6189    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742   -1.1940    4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.9515    4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.2810    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    1.3961    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.6743    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    2.7947   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.3093   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    1.1767   -3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0404   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.7810   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.8665   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.8797   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.6197   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.5155    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8294   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    1.1991   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.9917   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1648   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.9321    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.2068    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    2.4776    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    1.7044   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    2.2616   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -0.3893   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.9420   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -2.0182   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -2.6110   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4720   -1.9631   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413    1.2634   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2157   -0.2434   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8807    0.0106    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    1.2159    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.673   1.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.400   0.351   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.904   1.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.022  -0.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.005   4.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.005   3.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.673   2.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.008   1.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320  -3.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.671  -2.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.662  -3.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.542  -0.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.672   0.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.338   1.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.338   2.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.672   3.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.902   2.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.341   3.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.339   4.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.673   5.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.664   6.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.672  -1.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.340  -2.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.006  -1.306   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.003   0.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.671   1.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.661   0.234   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.661  -1.306   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.995  -2.079   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.006   1.774   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.671   2.543   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.209   8.249   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.685   6.801   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.168   6.534   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.330  -1.309   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.330   0.231   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.665   1.001   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.999   0.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.999  -1.309   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.665  -2.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.665   2.541   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.999   3.311   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.330   3.311   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.334   1.001   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.334  -2.079   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.665  -3.619   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.999  -4.389   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.336  -3.619   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.673  -4.389   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.673  -5.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.336  -6.709   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.999  -5.936   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.008  -6.706   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.336  -8.249   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.665  -6.706   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13   17                                             
CONECT    4    3                                                            
CONECT    5    6   20                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   24   28                                             
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    3   12   14   22                                             
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18    7   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20    5   19   21   33                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   10   23   25                                                  
CONECT   25   14   24   26   30                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   10   27   29                                                  
CONECT   29   28   35                                                       
CONECT   30   25   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   20   32   34                                                  
CONECT   34   33                                                            
CONECT   35   29   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   45                                                  
CONECT   40   35   39   46                                                  
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38                                                            
CONECT   45   39                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51   55                                                  
CONECT   53   50                                                            
CONECT   54   51                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0039591
HETATM    1  C1  UNL     1      -8.694  -2.188   1.797  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.108  -0.805   1.896  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.318  -0.351   3.318  1.00  0.00           C  
HETATM    4  O1  UNL     1      -8.882  -1.066   4.178  1.00  0.00           O  
HETATM    5  O2  UNL     1      -7.881   0.913   3.730  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.654  -0.864   1.643  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.183  -0.712   0.426  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.752  -0.752   0.055  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.851  -1.396   1.038  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.415  -1.222   0.661  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.157  -0.512  -0.652  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.700  -0.393  -0.824  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.283  -1.465  -1.806  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.036  -1.260  -2.939  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.110  -0.726   0.431  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.525  -1.032  -0.091  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.119   0.286  -0.448  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.370   0.021  -1.009  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.423   0.448  -0.226  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.225   1.348  -0.909  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.671   0.916  -2.129  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.640   1.897  -2.670  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.916   2.923  -2.002  1.00  0.00           O  
HETATM   24  O7  UNL     1       7.277   1.747  -3.899  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.390  -0.419  -2.056  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.676  -0.846  -3.334  1.00  0.00           O  
HETATM   27  C19 UNL     1       5.519  -1.431  -1.298  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.254  -2.607  -1.168  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.269  -0.782   0.066  1.00  0.00           C  
HETATM   30  O10 UNL     1       6.508  -0.491   0.588  1.00  0.00           O  
HETATM   31  C21 UNL     1       6.792  -1.195   1.753  1.00  0.00           C  
HETATM   32  O11 UNL     1       7.921  -1.976   1.594  1.00  0.00           O  
HETATM   33  C22 UNL     1       9.034  -1.216   1.253  1.00  0.00           C  
HETATM   34  C23 UNL     1       9.449  -0.292   2.368  1.00  0.00           C  
HETATM   35  O12 UNL     1      10.645  -0.747   2.948  1.00  0.00           O  
HETATM   36  C24 UNL     1       8.401  -0.296   3.445  1.00  0.00           C  
HETATM   37  O13 UNL     1       8.645   0.801   4.267  1.00  0.00           O  
HETATM   38  C25 UNL     1       6.999  -0.176   2.852  1.00  0.00           C  
HETATM   39  O14 UNL     1       6.885   1.135   2.374  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.284   1.121  -1.353  1.00  0.00           C  
HETATM   41  C27 UNL     1       1.636   2.574  -0.957  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.913   0.997  -2.757  1.00  0.00           C  
HETATM   43  C29 UNL     1      -0.178   0.885  -1.366  1.00  0.00           C  
HETATM   44  C30 UNL     1      -0.861   2.109  -0.813  1.00  0.00           C  
HETATM   45  C31 UNL     1      -2.188   1.854  -0.173  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.981   0.747  -0.847  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.040   1.016  -2.332  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.311   0.696  -0.169  1.00  0.00           C  
HETATM   49  C35 UNL     1      -4.296   1.356   1.200  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.451   1.320  -0.922  1.00  0.00           C  
HETATM   51  C37 UNL     1      -6.262   0.343  -1.721  1.00  0.00           C  
HETATM   52  C38 UNL     1      -7.112  -0.483  -0.730  1.00  0.00           C  
HETATM   53  C39 UNL     1      -7.399  -1.837  -1.342  1.00  0.00           C  
HETATM   54  C40 UNL     1      -8.376   0.203  -0.389  1.00  0.00           C  
HETATM   55  C41 UNL     1      -8.791   0.212   1.033  1.00  0.00           C  
HETATM   56  H1  UNL     1      -9.402  -2.403   2.626  1.00  0.00           H  
HETATM   57  H2  UNL     1      -9.279  -2.338   0.852  1.00  0.00           H  
HETATM   58  H3  UNL     1      -7.904  -2.963   1.841  1.00  0.00           H  
HETATM   59  H4  UNL     1      -8.498   1.673   3.930  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.965  -1.032   2.449  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.651  -1.349  -0.898  1.00  0.00           H  
HETATM   62  H7  UNL     1      -3.990  -1.052   2.096  1.00  0.00           H  
HETATM   63  H8  UNL     1      -4.171  -2.482   1.094  1.00  0.00           H  
HETATM   64  H9  UNL     1      -1.872  -0.700   1.460  1.00  0.00           H  
HETATM   65  H10 UNL     1      -2.028  -2.274   0.488  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.607  -1.219  -1.419  1.00  0.00           H  
HETATM   67  H12 UNL     1      -0.285  -2.477  -1.419  1.00  0.00           H  
HETATM   68  H13 UNL     1      -0.172  -1.650   0.924  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.225   0.146   1.092  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.539  -1.777  -0.882  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.095  -1.447   0.769  1.00  0.00           H  
HETATM   72  H17 UNL     1       2.343   0.804   0.532  1.00  0.00           H  
HETATM   73  H18 UNL     1       4.082   0.934   0.711  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.858   0.805  -2.891  1.00  0.00           H  
HETATM   75  H20 UNL     1       7.415   2.550  -4.529  1.00  0.00           H  
HETATM   76  H21 UNL     1       7.306  -0.290  -1.453  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.592  -0.547  -3.563  1.00  0.00           H  
HETATM   78  H23 UNL     1       4.573  -1.568  -1.855  1.00  0.00           H  
HETATM   79  H24 UNL     1       7.240  -2.414  -1.261  1.00  0.00           H  
HETATM   80  H25 UNL     1       4.710  -1.533   0.676  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.960  -1.864   2.050  1.00  0.00           H  
HETATM   82  H27 UNL     1       8.852  -0.596   0.358  1.00  0.00           H  
HETATM   83  H28 UNL     1       9.861  -1.893   1.031  1.00  0.00           H  
HETATM   84  H29 UNL     1       9.633   0.740   2.003  1.00  0.00           H  
HETATM   85  H30 UNL     1      10.907  -1.619   2.540  1.00  0.00           H  
HETATM   86  H31 UNL     1       8.474  -1.194   4.085  1.00  0.00           H  
HETATM   87  H32 UNL     1       9.604   0.952   4.417  1.00  0.00           H  
HETATM   88  H33 UNL     1       6.257  -0.281   3.658  1.00  0.00           H  
HETATM   89  H34 UNL     1       7.663   1.396   1.820  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.762   2.674   0.136  1.00  0.00           H  
HETATM   91  H36 UNL     1       2.678   2.795  -1.350  1.00  0.00           H  
HETATM   92  H37 UNL     1       1.004   3.309  -1.444  1.00  0.00           H  
HETATM   93  H38 UNL     1       1.131   1.177  -3.545  1.00  0.00           H  
HETATM   94  H39 UNL     1       2.444   0.040  -2.875  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.676   1.781  -2.937  1.00  0.00           H  
HETATM   96  H41 UNL     1      -0.446   0.866  -2.470  1.00  0.00           H  
HETATM   97  H42 UNL     1      -0.978   2.880  -1.603  1.00  0.00           H  
HETATM   98  H43 UNL     1      -0.249   2.620  -0.011  1.00  0.00           H  
HETATM   99  H44 UNL     1      -1.996   1.516   0.866  1.00  0.00           H  
HETATM  100  H45 UNL     1      -2.743   2.829  -0.209  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.055   1.199  -2.734  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.524   1.992  -2.583  1.00  0.00           H  
HETATM  103  H48 UNL     1      -2.669   0.165  -2.945  1.00  0.00           H  
HETATM  104  H49 UNL     1      -3.623   0.932   1.922  1.00  0.00           H  
HETATM  105  H50 UNL     1      -5.342   1.207   1.607  1.00  0.00           H  
HETATM  106  H51 UNL     1      -4.231   2.478   1.121  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.221   1.704  -0.172  1.00  0.00           H  
HETATM  108  H53 UNL     1      -5.190   2.262  -1.458  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.741  -0.389  -2.315  1.00  0.00           H  
HETATM  110  H55 UNL     1      -6.999   0.942  -2.308  1.00  0.00           H  
HETATM  111  H56 UNL     1      -6.741  -2.018  -2.217  1.00  0.00           H  
HETATM  112  H57 UNL     1      -7.142  -2.611  -0.598  1.00  0.00           H  
HETATM  113  H58 UNL     1      -8.472  -1.963  -1.592  1.00  0.00           H  
HETATM  114  H59 UNL     1      -8.341   1.263  -0.751  1.00  0.00           H  
HETATM  115  H60 UNL     1      -9.216  -0.243  -1.001  1.00  0.00           H  
HETATM  116  H61 UNL     1      -9.881   0.011   1.102  1.00  0.00           H  
HETATM  117  H62 UNL     1      -8.669   1.216   1.522  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    6   55
CONECT    3    4    4    5
CONECT    5   59
CONECT    6    7    7   60
CONECT    7    8   52
CONECT    8    9   48   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   46   66
CONECT   12   13   15   43
CONECT   13   14   14   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   40   72
CONECT   18   19
CONECT   19   20   29   73
CONECT   20   21
CONECT   21   22   25   74
CONECT   22   23   23   24
CONECT   24   75
CONECT   25   26   27   76
CONECT   26   77
CONECT   27   28   29   78
CONECT   28   79
CONECT   29   30   80
CONECT   30   31
CONECT   31   32   38   81
CONECT   32   33
CONECT   33   34   82   83
CONECT   34   35   36   84
CONECT   35   85
CONECT   36   37   38   86
CONECT   37   87
CONECT   38   39   88
CONECT   39   89
CONECT   40   41   42   43
CONECT   41   90   91   92
CONECT   42   93   94   95
CONECT   43   44   96
CONECT   44   45   97   98
CONECT   45   46   99  100
CONECT   46   47   48
CONECT   47  101  102  103
CONECT   48   49   50
CONECT   49  104  105  106
CONECT   50   51  107  108
CONECT   51   52  109  110
CONECT   52   53   54
CONECT   53  111  112  113
CONECT   54   55  114  115
CONECT   55  116  117
END

HMDB0039591
     RDKit          3D
Periandrin V
117123  0  0  0  0  0  0  0  0999 V2000
   -8.6935   -2.1885    1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077   -0.8045    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3184   -0.3507    3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8817   -1.0662    4.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    0.9128    3.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -0.8641    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -0.7120    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517   -0.7515    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -1.3957    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.2216    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.5118   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.3930   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -1.4651   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.2597   -2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.7259    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0321   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.2856   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.0209   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.4484   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    1.3481   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    0.9159   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    1.8967   -2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    2.9225   -2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    1.7474   -3.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.4189   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.8456   -3.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.4311   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.6069   -1.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.7818    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080   -0.4913    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920   -1.1950    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9207   -1.9763    1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -1.2159    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -0.2916    2.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -0.7466    2.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4014   -0.2965    3.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.8012    4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.1758    2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    1.1347    2.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.1213   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.5738   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9973   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.8855   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.1093   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.8542   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.7472   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.0158   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.6961   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961    1.3557    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    1.3196   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    0.3435   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124   -0.4827   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3986   -1.8366   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3759    0.2032   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7909    0.2119    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4024   -2.4033    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2794   -2.3383    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -2.9626    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4985    1.6725    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9648   -1.0324    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -1.3489   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.0517    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -2.4823    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -0.6996    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.2738    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.2191   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -2.4772   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.6505    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.1459    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.7773   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -1.4472    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.8036    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9337    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.8045   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.5505   -4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -0.2902   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   -0.5474   -3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -1.5683   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -2.4144   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -1.5333    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -1.8642    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518   -0.5959    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -1.8930    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332    0.7401    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066   -1.6189    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742   -1.1940    4.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.9515    4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -0.2810    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629    1.3961    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.6743    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    2.7947   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.3093   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    1.1767   -3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0404   -2.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.7810   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.8665   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.8797   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.6197   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    1.5155    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8294   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    1.1991   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.9917   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.1648   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.9321    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.2068    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307    2.4776    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    1.7044   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    2.2616   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -0.3893   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    0.9420   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407   -2.0182   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -2.6110   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4720   -1.9631   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3413    1.2634   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2157   -0.2434   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8807    0.0106    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686    1.2159    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 56  1  0
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 50107  1  0
 50108  1  0
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 53112  1  0
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 54114  1  0
 54115  1  0
 55116  1  0
 55117  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 beta-O-(beta-D-Xylopyranosyl-(1-2)-beta-D-glucoronopyranosyl)-25-al-olean-18(19)-en-3-Oic acid	HMDB
6-[(11-Carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	HMDB
Periandrin V	MeSH

Chemical Formula

C₄₁H₆₂O₁₄

Average Molecular Weight

778.9226

Monoisotopic Molecular Weight

778.413956692

IUPAC Name

6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OCC(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)

InChI Key

OHGFKHHCPIGSKE-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
19-oxosteroid
Oxosteroid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Oxane
Pyran
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039591)
Cell membrane (HMDB: HMDB0039591)

Cellular substructure

Extracellular (HMDB: HMDB0039591)
Membrane (HMDB: HMDB0039591)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039591)

Source

Endogenous

Endogenous (HMDB: HMDB0039591)

Animal

Animal (HMDB: HMDB0039591)

Exogenous

Food

Food (HMDB: HMDB0039591)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039591)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039591)

Cellular process

Cell signaling (HMDB: HMDB0039591)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039591)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039591)

Nutrient

Nutrient (HMDB: HMDB0039591)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039591)

Emulsifier (HMDB: HMDB0039591)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °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	0.05 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	193.15 m³·mol⁻¹	ChemAxon
Polarizability	83.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	292.496	30932474
DeepCCS	[M+Na]+	266.758	30932474
AllCCS	[M+H]+	271.0	32859911
AllCCS	[M+H-H2O]+	270.8	32859911
AllCCS	[M+NH4]+	271.1	32859911
AllCCS	[M+Na]+	271.1	32859911
AllCCS	[M-H]-	235.9	32859911
AllCCS	[M+Na-2H]-	241.1	32859911
AllCCS	[M+HCOO]-	246.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Periandrin V	CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OCC(O)C(O)C1O)C(O)=O	3833.8	Standard polar	33892256
Periandrin V	CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OCC(O)C(O)C1O)C(O)=O	5211.3	Standard non polar	33892256
Periandrin V	CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OCC(O)C(O)C1O)C(O)=O	6108.8	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 - Periandrin V GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Periandrin V GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 10V, Positive-QTOF	splash10-0h6r-0100906700-034dbb4d52fd9dd4f727	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 20V, Positive-QTOF	splash10-0fmi-0100904000-920e6ca4fd4423700585	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 40V, Positive-QTOF	splash10-00fr-0202911000-659afea6ca1c5d0c8f6f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 10V, Negative-QTOF	splash10-00pj-2400614900-95971999877886c4bbf1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 20V, Negative-QTOF	splash10-017j-1700924200-4ac421c1d5beec58813d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 40V, Negative-QTOF	splash10-00kg-8400910000-a97282c746752f47e877	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 10V, Negative-QTOF	splash10-004i-0000002900-f4a3cc4e13ebd0777290	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 20V, Negative-QTOF	splash10-05rr-9500005800-1f1afa57b7860ffa560b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 40V, Negative-QTOF	splash10-0a4l-9500115000-8d8bbb9103c16adfc71e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 10V, Positive-QTOF	splash10-004i-0000100900-caecbd3cb60e42f4a45b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 20V, Positive-QTOF	splash10-00fr-0400905600-6d50fc1b52c98a624c3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Periandrin V 40V, Positive-QTOF	splash10-00e9-3900110000-1d790f0fe22ebb1250ba	2021-09-25	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

FDB019217

KNApSAcK ID

C00057103

Chemspider ID

167132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192588

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 Periandrin V (HMDB0039591)

MOL for HMDB0039591 (Periandrin V)

3D MOL for HMDB0039591 (Periandrin V)

3D SDF for HMDB0039591 (Periandrin V)

3D-SDF for HMDB0039591 (Periandrin V)

PDB for HMDB0039591 (Periandrin V)

3D PDB for HMDB0039591 (Periandrin V)

SMILES for HMDB0039591 (Periandrin V)

INCHI for HMDB0039591 (Periandrin V)

Structure for HMDB0039591 (Periandrin V)

3D Structure for HMDB0039591 (Periandrin V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra