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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:15 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030343

Secondary Accession Numbers

HMDB30343

Metabolite Identification

Common Name

Corchoroside B

Description

Corchoroside B belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Corchoroside B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305102D          

 37 42  0  0  0  0            999 V2000
    6.7602   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 15  1  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 29  1  0  0  0  0
 35 14  1  0  0  0  0
 35 22  1  0  0  0  0
 36 15  1  0  0  0  0
 36 26  1  0  0  0  0
 37 18  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0030343
     RDKit          3D
Corchoroside B
 79 84  0  0  0  0  0  0  0  0999 V2000
    8.2547    0.1824    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.8146    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.2720    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.4053    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4340   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0651    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.2859   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -0.4758   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.8295   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.2363   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.6760   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.2815    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    0.2444    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.2172    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.0678    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.3314   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    0.7118    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -0.0573    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2476    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5413    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4438   -2.6228    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -0.4585    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.4973    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.0774   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.0800   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.9654   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.1705    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.3225    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.5474    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.8857    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.2126    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1345   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0416   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.0938   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590   -0.6335   -2.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    0.9119   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    2.2180   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    0.0661    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    0.8722    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.7544    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.8804    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.2118    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8323    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.3912   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.8199   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.8722   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.1838   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0664   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    1.6181   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.3031    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.3372    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.1882    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.2973    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.3905    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -1.5238   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -1.4118   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -2.2436    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.6338    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210   -1.9292    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050    0.8273   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706    1.3659    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    2.0571   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    0.3268   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.2523   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.0295   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    2.8919   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.2567    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.0400    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -2.3315    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.7955    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.6663    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.5784    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.0650    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -1.7158   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -2.3018   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.4293   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -1.5696   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    0.8050   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.1623   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  2  1  0
 31  6  1  0
 28  8  1  0
 26 11  1  0
 26 15  1  0
 23 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END


  Mrv0541 05061305102D          

 37 42  0  0  0  0            999 V2000
    6.7602   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 15  1  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 27  9  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 29  1  0  0  0  0
 35 14  1  0  0  0  0
 35 22  1  0  0  0  0
 36 15  1  0  0  0  0
 36 26  1  0  0  0  0
 37 18  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12-13,15,18-21,23-26,31-34H,4-11,14H2,1-3H3

> <INCHI_KEY>
QREPIJRHFLRVPB-UHFFFAOYSA-N

> <FORMULA>
C29H42O8

> <MOLECULAR_WEIGHT>
518.639

> <EXACT_MASS>
518.28796832

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.2224663072804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.0937568866666654

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.223901824285297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632223826388

> <JCHEM_PKA_STRONGEST_BASIC>
0.2688925049303724

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
135.20619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030343
     RDKit          3D
Corchoroside B
 79 84  0  0  0  0  0  0  0  0999 V2000
    8.2547    0.1824    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.8146    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.2720    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.4053    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4340   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0651    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.2859   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -0.4758   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.8295   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.2363   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.6760   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.2815    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    0.2444    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.2172    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.0678    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.3314   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    0.7118    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -0.0573    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2476    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5413    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4438   -2.6228    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -0.4585    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.4973    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.0774   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.0800   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.9654   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.1705    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.3225    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.5474    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.8857    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.2126    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1345   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0416   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.0938   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590   -0.6335   -2.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    0.9119   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    2.2180   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    0.0661    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    0.8722    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.7544    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.8804    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.2118    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8323    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.3912   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.8199   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.8722   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.1838   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0664   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    1.6181   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.3031    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.3372    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.1882    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.2973    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.3905    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -1.5238   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -1.4118   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -2.2436    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.6338    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210   -1.9292    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050    0.8273   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706    1.3659    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    2.0571   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    0.3268   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.2523   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.0295   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    2.8919   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.2567    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.0400    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -2.3315    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.7955    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.6663    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.5784    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.0650    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -1.7158   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -2.3018   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.4293   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -1.5696   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    0.8050   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.1623   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  2  1  0
 31  6  1  0
 28  8  1  0
 26 11  1  0
 26 15  1  0
 23 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.619  -5.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.612  -3.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.128  -4.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.121  -2.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.597  -1.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.081  -1.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.651  -5.566   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.636  -3.211   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.590  -0.314   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.089  -2.398   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5   17                                                       
CONECT    5    4   21                                                       
CONECT    6    9   18                                                       
CONECT    7   10   20                                                       
CONECT    8   11   19                                                       
CONECT    9    6   27                                                       
CONECT   10    7   28                                                       
CONECT   11    8   29                                                       
CONECT   12   16   22                                                       
CONECT   13   17   18                                                       
CONECT   14   16   35                                                       
CONECT   15    1   23   36                                                  
CONECT   16   12   14   19                                                  
CONECT   17    4   13   27                                                  
CONECT   18    6   13   37                                                  
CONECT   19    8   16   28                                                  
CONECT   20    7   21   27                                                  
CONECT   21    5   20   29                                                  
CONECT   22   12   30   35                                                  
CONECT   23   15   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   36   37                                                  
CONECT   27    2    9   17   20                                             
CONECT   28    3   10   19   29                                             
CONECT   29   11   21   28   34                                             
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   29                                                            
CONECT   35   14   22                                                       
CONECT   36   15   26                                                       
CONECT   37   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0030343
HETATM    1  C1  UNL     1       8.255   0.182   1.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.998   0.815   0.736  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.864   0.272   1.247  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.034  -0.405   0.415  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.061   0.434  -0.067  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.777   0.065   0.308  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.037  -0.286  -0.934  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.732  -0.476  -0.803  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.173  -0.829  -1.914  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.263   0.236  -2.095  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.766   0.676  -0.764  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.356  -0.282   0.364  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.025   0.244   1.622  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.466  -0.217   1.566  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.995  -0.068   0.180  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.195  -1.331  -0.575  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.318   0.712   0.152  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.468  -0.057   0.613  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.605  -1.248   1.147  1.00  0.00           C  
HETATM   20  C18 UNL     1      -8.004  -1.541   1.426  1.00  0.00           C  
HETATM   21  O3  UNL     1      -8.444  -2.623   1.946  1.00  0.00           O  
HETATM   22  O4  UNL     1      -8.734  -0.458   1.032  1.00  0.00           O  
HETATM   23  C19 UNL     1      -7.851   0.497   0.520  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.431   1.077  -1.335  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.007   1.080  -1.860  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.191   0.965  -0.634  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.389   2.171   0.090  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.145  -0.322   0.548  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.433  -1.547   1.418  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.628   0.886   1.287  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.046   1.213   0.963  1.00  0.00           C  
HETATM   32  C27 UNL     1       5.796  -1.135  -0.663  1.00  0.00           C  
HETATM   33  O6  UNL     1       4.993  -2.042  -1.350  1.00  0.00           O  
HETATM   34  C28 UNL     1       6.392  -0.094  -1.553  1.00  0.00           C  
HETATM   35  O7  UNL     1       7.159  -0.634  -2.582  1.00  0.00           O  
HETATM   36  C29 UNL     1       7.114   0.912  -0.738  1.00  0.00           C  
HETATM   37  O8  UNL     1       6.810   2.218  -1.195  1.00  0.00           O  
HETATM   38  H1  UNL     1       8.150   0.066   2.435  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.137   0.872   1.195  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.543  -0.754   0.820  1.00  0.00           H  
HETATM   41  H4  UNL     1       7.032   1.880   1.126  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.527  -1.212   1.019  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.852  -0.832   0.916  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.488  -0.391  -1.905  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.625  -1.820  -1.682  1.00  0.00           H  
HETATM   46  H9  UNL     1       0.408  -0.872  -2.867  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.980  -0.184  -2.789  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.738   1.066  -2.655  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.185   1.618  -0.519  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.694  -1.303   0.188  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.931   1.337   1.719  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.551  -0.188   2.537  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.445  -1.297   1.892  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.099   0.390   2.244  1.00  0.00           H  
HETATM   55  H18 UNL     1      -5.235  -1.524  -0.909  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.579  -1.412  -1.495  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.895  -2.244   0.021  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.135   1.634   0.723  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.821  -1.929   1.365  1.00  0.00           H  
HETATM   60  H23 UNL     1      -8.105   0.827  -0.505  1.00  0.00           H  
HETATM   61  H24 UNL     1      -7.871   1.366   1.241  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.932   2.057  -1.468  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.072   0.327  -1.828  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.951   0.252  -2.581  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.812   2.029  -2.431  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.680   2.892  -0.499  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.980  -1.257   2.353  1.00  0.00           H  
HETATM   68  H31 UNL     1      -0.496  -2.040   1.773  1.00  0.00           H  
HETATM   69  H32 UNL     1       0.982  -2.331   0.842  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.018   1.795   1.115  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.513   0.666   2.385  1.00  0.00           H  
HETATM   72  H35 UNL     1       2.552   1.578   1.881  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.095   2.065   0.235  1.00  0.00           H  
HETATM   74  H37 UNL     1       6.601  -1.716  -0.199  1.00  0.00           H  
HETATM   75  H38 UNL     1       4.271  -2.302  -0.726  1.00  0.00           H  
HETATM   76  H39 UNL     1       5.530   0.429  -2.061  1.00  0.00           H  
HETATM   77  H40 UNL     1       7.376  -1.570  -2.325  1.00  0.00           H  
HETATM   78  H41 UNL     1       8.211   0.805  -0.994  1.00  0.00           H  
HETATM   79  H42 UNL     1       6.969   2.162  -2.191  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   36   41
CONECT    3    4
CONECT    4    5   32   42
CONECT    5    6
CONECT    6    7   31   43
CONECT    7    8    8   44
CONECT    8    9   28
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   26   49
CONECT   12   13   28   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   17   26
CONECT   16   55   56   57
CONECT   17   18   24   58
CONECT   18   19   19   23
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   27
CONECT   27   66
CONECT   28   29   30
CONECT   29   67   68   69
CONECT   30   31   70   71
CONECT   31   72   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   78
CONECT   37   79
END

HMDB0030343
     RDKit          3D
Corchoroside B
 79 84  0  0  0  0  0  0  0  0999 V2000
    8.2547    0.1824    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.8146    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.2720    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.4053    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    0.4340   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.0651    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.2859   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -0.4758   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.8295   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.2363   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.6760   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.2815    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    0.2444    1.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.2172    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.0678    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.3314   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    0.7118    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -0.0573    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -1.2476    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044   -1.5413    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4438   -2.6228    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   -0.4585    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    0.4973    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    1.0774   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.0800   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.9654   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.1705    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.3225    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.5474    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.8857    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.2126    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1345   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.0416   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.0938   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590   -0.6335   -2.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    0.9119   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    2.2180   -1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    0.0661    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    0.8722    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.7544    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    1.8804    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.2118    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.8323    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -0.3912   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.8199   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.8722   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -0.1838   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.0664   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    1.6181   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -1.3031    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.3372    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.1882    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.2973    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.3905    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2346   -1.5238   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -1.4118   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -2.2436    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.6338    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210   -1.9292    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050    0.8273   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706    1.3659    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    2.0571   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    0.3268   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.2523   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    2.0295   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803    2.8919   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.2567    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.0400    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -2.3315    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.7955    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    0.6663    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.5784    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    2.0650    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -1.7158   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -2.3018   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.4293   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -1.5696   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    0.8050   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.1623   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  2  1  0
 31  6  1  0
 28  8  1  0
 26 11  1  0
 26 15  1  0
 23 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Corchoriside b	HMDB
Corchorosid b	HMDB
Corchoroside b	MeSH

Chemical Formula

C₂₉H₄₂O₈

Average Molecular Weight

518.639

Monoisotopic Molecular Weight

518.28796832

IUPAC Name

4-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-5H-furan-2-one

CAS Registry Number

35536-76-6

SMILES

CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12-13,15,18-21,23-26,31-34H,4-11,14H2,1-3H3

InChI Key

QREPIJRHFLRVPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid lactone
Androstane-skeleton
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030343)

Biofluid or Excreta

Urine (HMDB: HMDB0030343)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030343)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030343)

Source

Endogenous

Endogenous (HMDB: HMDB0030343)

Plant

Plant (HMDB: HMDB0030343)

Animal

Animal (HMDB: HMDB0030343)

Exogenous

Food

Food (HMDB: HMDB0030343)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030343)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030343)

Cellular process

Cell signaling (HMDB: HMDB0030343)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030343)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030343)

Molecular messenger

Signaling molecule (HMDB: HMDB0030343)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030343)

Emulsifier (HMDB: HMDB0030343)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 - 224 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.21 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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]+	219.3	31661259
DarkChem	[M-H]-	207.096	31661259
DeepCCS	[M+H]+	217.861	30932474
DeepCCS	[M-H]-	215.503	30932474
DeepCCS	[M-2H]-	248.388	30932474
DeepCCS	[M+Na]+	224.43	30932474
AllCCS	[M+H]+	225.9	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.5	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	217.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corchoroside B	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O	3418.6	Standard polar	33892256
Corchoroside B	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O	3895.1	Standard non polar	33892256
Corchoroside B	CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O	4736.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corchoroside B,1TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O	4499.9	Semi standard non polar	33892256
Corchoroside B,1TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4461.1	Semi standard non polar	33892256
Corchoroside B,1TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4490.8	Semi standard non polar	33892256
Corchoroside B,1TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4502.1	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4407.3	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4432.2	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4454.3	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4433.3	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4434.2	Semi standard non polar	33892256
Corchoroside B,2TMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4443.7	Semi standard non polar	33892256
Corchoroside B,3TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4336.9	Semi standard non polar	33892256
Corchoroside B,3TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4335.7	Semi standard non polar	33892256
Corchoroside B,3TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4345.7	Semi standard non polar	33892256
Corchoroside B,3TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4410.6	Semi standard non polar	33892256
Corchoroside B,4TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4276.3	Semi standard non polar	33892256
Corchoroside B,1TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O	4704.8	Semi standard non polar	33892256
Corchoroside B,1TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4687.6	Semi standard non polar	33892256
Corchoroside B,1TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4713.1	Semi standard non polar	33892256
Corchoroside B,1TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4729.1	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4839.2	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4854.2	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4875.9	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4866.6	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4864.6	Semi standard non polar	33892256
Corchoroside B,2TBDMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4878.5	Semi standard non polar	33892256
Corchoroside B,3TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4963.8	Semi standard non polar	33892256
Corchoroside B,3TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4957.3	Semi standard non polar	33892256
Corchoroside B,3TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4971.9	Semi standard non polar	33892256
Corchoroside B,3TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5035.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-9714540000-5577637ba41a97e2a256	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corchoroside B GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4610219000-5bc113ec520777d476f3	2017-10-06	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 - Corchoroside B 10V, Positive-QTOF	splash10-0pb9-0009440000-1f9ef2ae66054441a768	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Positive-QTOF	splash10-0ab9-0209000000-578487504782619e528d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Positive-QTOF	splash10-0apu-0629000000-649b54213aadf19cff13	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 10V, Positive-QTOF	splash10-0pb9-0009440000-1f9ef2ae66054441a768	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Positive-QTOF	splash10-0ab9-0209000000-578487504782619e528d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Positive-QTOF	splash10-0apu-0629000000-649b54213aadf19cff13	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 10V, Negative-QTOF	splash10-0gi0-1109560000-63a43745d4bc4e097e9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Negative-QTOF	splash10-0fk9-1109100000-b44800374525a7314ecb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Negative-QTOF	splash10-00bc-1009000000-ad86d6eb47d4dace7a2a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 10V, Negative-QTOF	splash10-0gi0-1109560000-63a43745d4bc4e097e9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Negative-QTOF	splash10-0fk9-1109100000-b44800374525a7314ecb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Negative-QTOF	splash10-00bc-1009000000-ad86d6eb47d4dace7a2a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 10V, Negative-QTOF	splash10-014i-0005190000-687b2e2a8d31d869a04b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Negative-QTOF	splash10-00xr-3009650000-ffc47d19b110edd7e71f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Negative-QTOF	splash10-00fr-3009300000-8b7df82cda5efcd88cc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 10V, Positive-QTOF	splash10-0lki-0237190000-81e1629b59880bdaf3ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 20V, Positive-QTOF	splash10-0n90-0096830000-86e626f88efd952dbd43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corchoroside B 40V, Positive-QTOF	splash10-06rl-7649700000-55491fbabedce51ca885	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002187

KNApSAcK ID

Not Available

Chemspider ID

21247337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12303931

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 Corchoroside B (HMDB0030343)

MOL for HMDB0030343 (Corchoroside B)

3D MOL for HMDB0030343 (Corchoroside B)

3D SDF for HMDB0030343 (Corchoroside B)

3D-SDF for HMDB0030343 (Corchoroside B)

PDB for HMDB0030343 (Corchoroside B)

3D PDB for HMDB0030343 (Corchoroside B)

SMILES for HMDB0030343 (Corchoroside B)

INCHI for HMDB0030343 (Corchoroside B)

Structure for HMDB0030343 (Corchoroside B)

3D Structure for HMDB0030343 (Corchoroside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra