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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:53 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040524

Secondary Accession Numbers

HMDB40524

Metabolite Identification

Common Name

Sanguisorbin B

Description

Sanguisorbin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Sanguisorbin B.

Structure

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


  Mrv0541 02241207592D          

 42 47  0  0  0  0            999 V2000
   -0.0006   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0040524
     RDKit          3D
Sanguisorbin B
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.7635   -0.5375    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -0.5980    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    0.3744    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.5801   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    0.8865   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.2559   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    2.9617    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    2.7560    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.8149   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.4476   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.7217   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.8840   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.3191    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.0508    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -0.0930    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.7731    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.0305    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    1.4049    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1720    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.5071    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.1868    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    0.3107    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -0.6325    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -0.9309   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.1060   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    0.6604    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    1.8394   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.9695    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124    1.2032    2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -0.2155    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -1.2845    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2615   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.4100   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.9467   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.7365   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.9686   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.5714   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.0941   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -2.6379   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1960    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -0.1736    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992    1.0517    2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    0.4065    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222   -0.6253    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.3711    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -1.6089    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7294    1.3294    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -0.1138   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -0.3244   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    1.3910   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    3.3397    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.2532   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.8640   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.1484   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    1.3498   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.3654   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -1.5257   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -2.5823   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.2068    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.6412    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.9369    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.7601    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    1.6781   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.9770    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    1.8666   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1511    0.3210    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.5969    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.3333    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.2577    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -1.5930    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6172   -0.9636    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1365   -2.2096   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.9960   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8846   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    1.1567   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.8136   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.7746   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.4481   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -2.0580   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    0.4916   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0918   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -3.1388   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -3.0138   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -2.9387   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -1.1429   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8593    1.8375    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    1.4979    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    0.7433    3.4269 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
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 41  2  1  0
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 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv0541 02241207592D          

 42 47  0  0  0  0            999 V2000
   -0.0006   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5716    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1430    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7129    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2881   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5731   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7156   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040524

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)

> <INCHI_KEY>
GZQIINDHMUJEAM-UHFFFAOYSA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.8149

> <EXACT_MASS>
588.402604146

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.25275295845957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.4413047059999995

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264984237415

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125408963026

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
160.14880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040524
     RDKit          3D
Sanguisorbin B
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.7635   -0.5375    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -0.5980    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    0.3744    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.5801   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    0.8865   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.2559   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    2.9617    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    2.7560    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.8149   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.4476   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.7217   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.8840   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.3191    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1046   -0.0930    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6901   -0.1720    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8340   -0.1868    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9115   -0.9309   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1521    1.8394   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.9695    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.001  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.333  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.666  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.670   5.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.670   3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   2.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.667   0.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.667  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.332  -1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.000  -0.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.998  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000   3.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   2.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   0.589   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.666   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.331   0.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.331  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.001  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.001  -0.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.333  -0.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.668  -1.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.668  -3.261   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.003  -4.031   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.337  -3.261   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.670  -4.031   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.004  -3.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.004  -1.721   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.337  -0.951   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.670   0.589   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.670  -0.951   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -1.721   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.003  -0.951   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.329  -5.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.336  -4.031   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.348  -5.209   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.337   0.589   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -0.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -1.721   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.435  -3.056   0.000  0.00  0.00           C+0
CONECT    1    2   21   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   42                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   30   32   34                                                  
CONECT   34   27   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    1   25   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    9   39   41                                                  
CONECT   41   40                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0040524
HETATM    1  C1  UNL     1      -7.764  -0.538   2.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.880  -0.598   1.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.405   0.374   0.103  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.507   0.580  -1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.060   0.886  -0.707  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.913   2.256  -0.188  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.909   2.962   0.020  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.660   2.756   0.069  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.258   0.815  -1.974  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.829   0.448  -1.858  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.556  -0.722  -0.939  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.355  -1.884  -1.550  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.210  -0.319   0.363  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.562  -0.051   1.457  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.105  -0.093   1.585  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.420  -0.773   0.465  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.910  -0.031   0.239  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.649   1.405   0.046  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.690  -0.172   1.532  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.038   0.507   1.436  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.834  -0.187   0.385  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.112   0.311   0.226  1.00  0.00           O  
HETATM   23  C20 UNL     1       6.103  -0.632   0.525  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.912  -0.931  -0.545  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.701   0.106  -0.977  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.590   0.660   0.117  1.00  0.00           C  
HETATM   27  O5  UNL     1       9.152   1.839  -0.336  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.793   0.970   1.365  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.712   1.203   2.388  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.945  -0.216   1.710  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.789  -1.284   2.003  1.00  0.00           O  
HETATM   32  C25 UNL     1       3.129  -0.262  -0.957  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.867  -1.410  -1.687  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.364   0.947  -1.796  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.736  -0.736  -0.797  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.024  -0.969  -2.085  1.00  0.00           C  
HETATM   37  C30 UNL     1      -0.432  -0.571  -2.036  1.00  0.00           C  
HETATM   38  C31 UNL     1      -1.135  -1.094  -0.775  1.00  0.00           C  
HETATM   39  C32 UNL     1      -1.068  -2.638  -0.942  1.00  0.00           C  
HETATM   40  C33 UNL     1      -4.677  -0.196   0.296  1.00  0.00           C  
HETATM   41  C34 UNL     1      -5.439  -0.174   1.541  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.599   1.052   2.330  1.00  0.00           C  
HETATM   43  H1  UNL     1      -8.354   0.406   2.409  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.122  -0.625   3.246  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.507  -1.371   2.376  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.839  -1.609   0.741  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.729   1.329   0.512  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.340  -0.114  -0.304  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.464  -0.324  -1.722  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.930   1.391  -1.679  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.430   3.340   0.872  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.845   0.253  -2.740  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.267   1.864  -2.416  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.498   0.148  -2.873  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.255   1.350  -1.579  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.774  -2.365  -2.365  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.273  -1.526  -2.083  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.740  -2.582  -0.799  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.214   0.207   2.309  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.903  -0.641   2.555  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.683   0.937   1.789  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.049  -1.760   0.919  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.418   1.678  -0.086  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.005   1.977   0.927  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.170   1.867  -0.817  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.881  -1.239   1.749  1.00  0.00           H  
HETATM   67  H25 UNL     1       1.151   0.321   2.363  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.972   1.597   1.309  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.544   0.333   2.410  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.957  -1.258   0.726  1.00  0.00           H  
HETATM   71  H29 UNL     1       5.604  -1.593   0.831  1.00  0.00           H  
HETATM   72  H30 UNL     1       8.360  -0.283  -1.780  1.00  0.00           H  
HETATM   73  H31 UNL     1       7.076   0.895  -1.433  1.00  0.00           H  
HETATM   74  H32 UNL     1       9.377  -0.065   0.364  1.00  0.00           H  
HETATM   75  H33 UNL     1       9.477   1.723  -1.282  1.00  0.00           H  
HETATM   76  H34 UNL     1       7.156   1.845   1.191  1.00  0.00           H  
HETATM   77  H35 UNL     1       9.318   1.925   2.139  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.340  -0.031   2.612  1.00  0.00           H  
HETATM   79  H37 UNL     1       8.617  -0.964   2.457  1.00  0.00           H  
HETATM   80  H38 UNL     1       3.195  -1.846  -2.461  1.00  0.00           H  
HETATM   81  H39 UNL     1       4.136  -2.210  -0.966  1.00  0.00           H  
HETATM   82  H40 UNL     1       4.738  -0.996  -2.227  1.00  0.00           H  
HETATM   83  H41 UNL     1       4.348   0.885  -2.357  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.625   1.157  -2.565  1.00  0.00           H  
HETATM   85  H43 UNL     1       3.546   1.814  -1.093  1.00  0.00           H  
HETATM   86  H44 UNL     1       1.878  -1.775  -0.343  1.00  0.00           H  
HETATM   87  H45 UNL     1       1.453  -0.448  -2.965  1.00  0.00           H  
HETATM   88  H46 UNL     1       1.024  -2.058  -2.390  1.00  0.00           H  
HETATM   89  H47 UNL     1      -0.519   0.492  -2.187  1.00  0.00           H  
HETATM   90  H48 UNL     1      -0.949  -1.092  -2.894  1.00  0.00           H  
HETATM   91  H49 UNL     1      -1.883  -3.139  -0.393  1.00  0.00           H  
HETATM   92  H50 UNL     1      -0.158  -3.014  -0.376  1.00  0.00           H  
HETATM   93  H51 UNL     1      -0.901  -2.939  -1.968  1.00  0.00           H  
HETATM   94  H52 UNL     1      -5.015  -1.143  -0.246  1.00  0.00           H  
HETATM   95  H53 UNL     1      -5.080  -1.026   2.179  1.00  0.00           H  
HETATM   96  H54 UNL     1      -4.859   1.838   2.283  1.00  0.00           H  
HETATM   97  H55 UNL     1      -6.640   1.498   2.223  1.00  0.00           H  
HETATM   98  H56 UNL     1      -5.613   0.743   3.427  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    9   40
CONECT    6    7    7    8
CONECT    8   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   13   38
CONECT   12   56   57   58
CONECT   13   14   14   40
CONECT   14   15   59
CONECT   15   16   60   61
CONECT   16   17   38   62
CONECT   17   18   19   35
CONECT   18   63   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   32   70
CONECT   22   23
CONECT   23   24   30   71
CONECT   24   25
CONECT   25   26   72   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   79
CONECT   32   33   34   35
CONECT   33   80   81   82
CONECT   34   83   84   85
CONECT   35   36   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39
CONECT   39   91   92   93
CONECT   40   41   94
CONECT   41   42   95
CONECT   42   96   97   98
END

HMDB0040524
     RDKit          3D
Sanguisorbin B
 98103  0  0  0  0  0  0  0  0999 V2000
   -7.7635   -0.5375    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -0.5980    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    0.3744    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    0.5801   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0599    0.8865   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.2559   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    2.9617    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    2.7560    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    0.8149   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    0.4476   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.7217   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.8840   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.3191    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.0508    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -0.0930    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.7731    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.0305    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    1.4049    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.1720    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.5071    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.1868    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    0.3107    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026   -0.6325    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -0.9309   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.1060   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    0.6604    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1521    1.8394   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.9695    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124    1.2032    2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -0.2155    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -1.2845    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2615   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.4100   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.9467   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.7365   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.9686   -2.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.5714   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.0941   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -2.6379   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -0.1960    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -0.1736    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992    1.0517    2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    0.4065    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1222   -0.6253    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.3711    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -1.6089    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7294    1.3294    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -0.1138   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644   -0.3244   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9297    1.3910   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    3.3397    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    0.2532   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.8640   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.1484   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    1.3498   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.3654   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -1.5257   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -2.5823   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.2068    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.6412    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.9369    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.7601    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    1.6781   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.9770    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    1.8666   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.2389    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    0.3210    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    1.5969    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.3333    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.2577    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -1.5930    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598   -0.2826   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    0.8946   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3773   -0.0647    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772    1.7226   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.8448    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3180    1.9248    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.0307    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -0.9636    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -1.8461   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -2.2096   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.9960   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.8846   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    1.1567   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.8136   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.7746   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.4481   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -2.0580   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    0.4916   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0918   -2.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -3.1388   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -3.0138   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -2.9387   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152   -1.1429   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -1.0258    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593    1.8375    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403    1.4979    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    0.7433    3.4269 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
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₅H₅₆O₇

Average Molecular Weight

588.8149

Monoisotopic Molecular Weight

588.402604146

IUPAC Name

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

Traditional Name

1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

32180-34-0

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O

InChI Identifier

InChI=1S/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)

InChI Key

GZQIINDHMUJEAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040524)
Cell membrane (HMDB: HMDB0040524)

Cellular substructure

Extracellular (HMDB: HMDB0040524)
Membrane (HMDB: HMDB0040524)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040524)

Source

Endogenous

Endogenous (HMDB: HMDB0040524)

Plant

Plant (HMDB: HMDB0040524)

Animal

Animal (HMDB: HMDB0040524)

Exogenous

Food

Food (HMDB: HMDB0040524)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040524)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040524)

Cellular process

Cell signaling (HMDB: HMDB0040524)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040524)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040524)

Nutrient

Nutrient (HMDB: HMDB0040524)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040524)

Emulsifier (HMDB: HMDB0040524)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 267 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00052 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	5.31	ALOGPS
logP	5.44	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160.15 m³·mol⁻¹	ChemAxon
Polarizability	68.25 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
DarkChem	[M+H]+	230.859	31661259
DarkChem	[M-H]-	224.284	31661259
DeepCCS	[M-2H]-	261.389	30932474
DeepCCS	[M+Na]+	236.814	30932474
AllCCS	[M+H]+	242.2	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	243.0	32859911
AllCCS	[M+Na]+	243.3	32859911
AllCCS	[M-H]-	216.8	32859911
AllCCS	[M+Na-2H]-	220.4	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanguisorbin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	3167.5	Standard polar	33892256
Sanguisorbin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	4168.0	Standard non polar	33892256
Sanguisorbin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O	4752.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sanguisorbin B,1TMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	4821.2	Semi standard non polar	33892256
Sanguisorbin B,1TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	4790.8	Semi standard non polar	33892256
Sanguisorbin B,1TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4780.0	Semi standard non polar	33892256
Sanguisorbin B,1TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	4679.3	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	4634.5	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	4771.4	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4763.2	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	4580.3	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4763.0	Semi standard non polar	33892256
Sanguisorbin B,2TMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4589.1	Semi standard non polar	33892256
Sanguisorbin B,3TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	4539.8	Semi standard non polar	33892256
Sanguisorbin B,3TMS,isomer #2	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4547.3	Semi standard non polar	33892256
Sanguisorbin B,3TMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4742.3	Semi standard non polar	33892256
Sanguisorbin B,3TMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4539.6	Semi standard non polar	33892256
Sanguisorbin B,4TMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	4530.6	Semi standard non polar	33892256
Sanguisorbin B,1TBDMS,isomer #1	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	5040.6	Semi standard non polar	33892256
Sanguisorbin B,1TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	5012.4	Semi standard non polar	33892256
Sanguisorbin B,1TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	5000.7	Semi standard non polar	33892256
Sanguisorbin B,1TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	4912.5	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #1	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1C	5054.0	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #2	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	5191.7	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #3	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	5188.8	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #4	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1C	4998.7	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #5	CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	5194.4	Semi standard non polar	33892256
Sanguisorbin B,2TBDMS,isomer #6	CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	5019.6	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 - Sanguisorbin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4100390000-aff1577e6b6ff096e2f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3410319000-3f1e1757f78642cdbeb7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS ("Sanguisorbin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbin B GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	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 - Sanguisorbin B 10V, Positive-QTOF	splash10-059i-0000970000-b4d723da6b0d04561e99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 20V, Positive-QTOF	splash10-052r-0101910000-82fcf4e5325bc1cb5c07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 40V, Positive-QTOF	splash10-0a4i-2224920000-6b02ff038d6c9f6c9599	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 10V, Negative-QTOF	splash10-000i-1000590000-9250d0422e44f7b8af34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 20V, Negative-QTOF	splash10-0a4i-0101930000-4b6cc9abf0e7ec27b38c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 40V, Negative-QTOF	splash10-0btl-2000900000-01cd83ec046e93881156	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 10V, Negative-QTOF	splash10-000i-0000090000-30c9e0004ca42b4f7696	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 20V, Negative-QTOF	splash10-000i-4400690000-a92cc6da3ce9dd8efacd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 40V, Negative-QTOF	splash10-052u-9200350000-b22f8194c3ccfe1a3b5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 10V, Positive-QTOF	splash10-000i-0000920000-eba238c4a17f108ce43a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 20V, Positive-QTOF	splash10-0006-0439310000-e70faf04e24e04d20ae3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbin B 40V, Positive-QTOF	splash10-00kr-2940000000-6625d8f1cb03018f1d9c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020291

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

15625539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884111

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 Sanguisorbin B (HMDB0040524)

MOL for HMDB0040524 (Sanguisorbin B)

3D MOL for HMDB0040524 (Sanguisorbin B)

3D SDF for HMDB0040524 (Sanguisorbin B)

3D-SDF for HMDB0040524 (Sanguisorbin B)

PDB for HMDB0040524 (Sanguisorbin B)

3D PDB for HMDB0040524 (Sanguisorbin B)

SMILES for HMDB0040524 (Sanguisorbin B)

INCHI for HMDB0040524 (Sanguisorbin B)

Structure for HMDB0040524 (Sanguisorbin B)

3D Structure for HMDB0040524 (Sanguisorbin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra