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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:05 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041332

Secondary Accession Numbers

HMDB41332

Metabolite Identification

Common Name

Balagyptin

Description

Balagyptin 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. Balagyptin 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 02241209002D          

 55 61  0  0  0  0            999 V2000
    4.3109    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    2.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    3.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0041332
     RDKit          3D
Balagyptin
119125  0  0  0  0  0  0  0  0999 V2000
    9.3027    0.7935   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -0.5633   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -1.4335   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.1326   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -2.5540   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   -2.4609   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.7195   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.3937   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -1.1143    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.3737   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.1319   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.9987   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.9680   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    0.2212   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    0.3724   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    0.4808    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.7193    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -0.5413   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -1.9179   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622   -2.4069    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -3.6159    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053   -3.3707    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -4.4895    2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -3.9985    3.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -5.4505    3.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1948   -5.6624    4.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -4.9795    3.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -5.9521    3.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.6545    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -4.1122    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    0.2824    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.4179    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    1.6096    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    2.5931    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    1.6985    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.8339    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    3.9152   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    4.3404   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    5.4673   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    5.4078   -2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    6.7144   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    7.4473   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    6.2367    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    5.7995    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    5.1038    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    5.5192   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.4884   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.3175   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.2553   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6712    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.1182   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    0.4245   -1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    0.0219   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -0.3945   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    0.8234   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462    1.4552   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    1.3287   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    0.7492   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -0.6326   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745   -2.0036   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.2730   -3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977   -3.3131   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184   -3.2563    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -3.5918   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -2.9242   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -1.4223    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9410    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -2.8368    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.1993   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -3.0625   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.0806   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.8815   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    0.1905    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    0.4780    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.0548   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084   -1.7207   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -2.5656   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -3.9899    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1653   -4.9642    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -3.0639    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8763   -4.7717    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -3.6991    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273   -6.4140    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -6.6125    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -4.0586    3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -6.6946    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -5.5604    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -3.4102    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.3219    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -0.6585    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.8415    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125    2.7013   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    1.8111   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    3.6630   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    5.6350   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    5.8145   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    6.0293   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    4.3450   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    7.3516   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    7.8575   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    7.0449    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    5.6919    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    4.8756    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    5.1766   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    2.2474   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209002D          

 55 61  0  0  0  0            999 V2000
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3

> <INCHI_KEY>
DHEBGTQGALZORI-UHFFFAOYSA-N

> <FORMULA>
C39H64O16

> <MOLECULAR_WEIGHT>
788.9159

> <EXACT_MASS>
788.419436

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
84.43794142214945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.1899911526666669

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32741616210087

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.857770847794258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
190.50800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041332
     RDKit          3D
Balagyptin
119125  0  0  0  0  0  0  0  0999 V2000
    9.3027    0.7935   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -0.5633   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -1.4335   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.1326   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -2.5540   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   -2.4609   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.7195   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.3937   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -1.1143    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.3737   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.1319   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.9987   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.9680   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7722    1.7799   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    0.7700    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.047   0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.509  -0.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.417   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.509   2.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.986   3.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.472   4.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.047   1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.047  -0.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.713   0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.379  -0.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.381  -1.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.715  -2.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.045  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.379  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.713  -1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.713  -0.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.379   0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.381   1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.713   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.047   1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208   3.454   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.899   4.953   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.954   1.156   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.047  -2.692   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.284  -1.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.284  -0.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.047   0.384   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.047   1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.381   2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.713   1.925   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.618  -2.692   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.952  -1.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.286  -2.692   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.618  -1.923   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.952  -2.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.286  -1.925   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.286  -0.383   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.284   0.386   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.952  -0.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.618   0.386   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.621   1.923   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.949  -4.232   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.286  -5.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.286  -6.543   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.954  -5.004   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.620  -4.232   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.617  -2.692   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.949  -1.923   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.287   2.695   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.287   4.234   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.618   5.004   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.047   6.543   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.047   5.004   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.381   4.234   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.715   5.004   0.000  0.00  0.00           O+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    4   19   21                                             
CONECT   21   20                                                            
CONECT   22    5                                                            
CONECT   23    3                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   49                                                  
CONECT   29   28   30   54                                                  
CONECT   30   29                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   32   38   40                                                  
CONECT   40   26   39   41                                                  
CONECT   41   40                                                            
CONECT   42   35   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   43   45   47                                                  
CONECT   47   36   46   48                                                  
CONECT   48   47                                                            
CONECT   49   28   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   50   52   54                                                  
CONECT   54   29   53   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0041332
HETATM    1  C1  UNL     1       9.303   0.793  -2.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.115  -0.563  -1.816  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.974  -1.433  -2.541  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.754  -1.133  -1.948  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.727  -2.554  -1.331  1.00  0.00           C  
HETATM    6  O2  UNL     1       8.348  -2.461  -0.092  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.216  -2.720  -1.024  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.981  -1.394  -0.381  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.581  -1.114   0.063  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.777  -2.374  -0.042  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.401  -2.132  -0.480  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.767  -0.999  -0.617  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.357  -0.968  -1.080  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.312   0.221  -0.530  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.644   0.372  -0.702  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.460   0.481   0.362  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.219  -0.719   0.420  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.489  -0.541  -0.109  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.184  -1.918  -0.188  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.262  -2.407   1.101  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.904  -3.616   1.241  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.005  -3.371   2.058  1.00  0.00           O  
HETATM   23  C17 UNL     1      -7.678  -4.489   2.486  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.710  -3.998   3.505  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.768  -5.451   3.234  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.195  -5.662   4.549  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.348  -4.980   3.220  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.506  -5.952   3.761  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.961  -4.654   1.792  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.674  -4.112   1.815  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.245   0.282   0.960  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.063  -0.418   2.160  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.563   1.610   1.110  1.00  0.00           C  
HETATM   34  O11 UNL     1      -5.451   2.593   0.693  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.327   1.698   0.219  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.690   2.834   0.515  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.673   3.915  -0.277  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.428   4.340  -0.667  1.00  0.00           O  
HETATM   39  C26 UNL     1      -1.386   5.467  -1.427  1.00  0.00           C  
HETATM   40  C27 UNL     1      -2.085   5.408  -2.739  1.00  0.00           C  
HETATM   41  C28 UNL     1      -1.772   6.714  -0.643  1.00  0.00           C  
HETATM   42  O14 UNL     1      -0.655   7.447  -0.226  1.00  0.00           O  
HETATM   43  C29 UNL     1      -2.481   6.237   0.602  1.00  0.00           C  
HETATM   44  O15 UNL     1      -1.581   5.799   1.581  1.00  0.00           O  
HETATM   45  C30 UNL     1      -3.432   5.104   0.291  1.00  0.00           C  
HETATM   46  O16 UNL     1      -4.410   5.519  -0.605  1.00  0.00           O  
HETATM   47  C31 UNL     1       0.394   1.488  -0.954  1.00  0.00           C  
HETATM   48  C32 UNL     1       1.876   1.318  -1.174  1.00  0.00           C  
HETATM   49  C33 UNL     1       2.479   0.255  -0.307  1.00  0.00           C  
HETATM   50  C34 UNL     1       2.255   0.671   1.154  1.00  0.00           C  
HETATM   51  C35 UNL     1       3.975   0.118  -0.495  1.00  0.00           C  
HETATM   52  C36 UNL     1       4.303   0.424  -1.914  1.00  0.00           C  
HETATM   53  C37 UNL     1       5.678   0.022  -2.347  1.00  0.00           C  
HETATM   54  C38 UNL     1       6.625  -0.395  -1.277  1.00  0.00           C  
HETATM   55  C39 UNL     1       7.107   0.823  -0.527  1.00  0.00           C  
HETATM   56  H1  UNL     1       9.946   1.455  -1.772  1.00  0.00           H  
HETATM   57  H2  UNL     1       8.383   1.329  -2.683  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.892   0.749  -3.381  1.00  0.00           H  
HETATM   59  H4  UNL     1       9.519  -0.633  -0.772  1.00  0.00           H  
HETATM   60  H5  UNL     1       9.475  -2.004  -3.147  1.00  0.00           H  
HETATM   61  H6  UNL     1       7.536  -1.273  -3.028  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.098  -3.313  -2.001  1.00  0.00           H  
HETATM   63  H8  UNL     1       8.818  -3.256   0.204  1.00  0.00           H  
HETATM   64  H9  UNL     1       6.146  -3.592  -0.348  1.00  0.00           H  
HETATM   65  H10 UNL     1       5.667  -2.924  -1.944  1.00  0.00           H  
HETATM   66  H11 UNL     1       6.678  -1.422   0.538  1.00  0.00           H  
HETATM   67  H12 UNL     1       4.666  -0.941   1.195  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.681  -2.837   0.997  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.264  -3.199  -0.609  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.816  -3.062  -0.737  1.00  0.00           H  
HETATM   71  H16 UNL     1       0.353  -1.081  -2.162  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.187  -1.881  -0.686  1.00  0.00           H  
HETATM   73  H18 UNL     1      -0.166   0.191   0.598  1.00  0.00           H  
HETATM   74  H19 UNL     1      -1.973   0.478   1.356  1.00  0.00           H  
HETATM   75  H20 UNL     1      -4.486  -0.055  -1.077  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.208  -1.721  -0.556  1.00  0.00           H  
HETATM   77  H22 UNL     1      -4.655  -2.566  -0.886  1.00  0.00           H  
HETATM   78  H23 UNL     1      -6.259  -3.990   0.255  1.00  0.00           H  
HETATM   79  H24 UNL     1      -8.165  -4.964   1.626  1.00  0.00           H  
HETATM   80  H25 UNL     1      -8.282  -3.064   3.984  1.00  0.00           H  
HETATM   81  H26 UNL     1      -8.876  -4.772   4.274  1.00  0.00           H  
HETATM   82  H27 UNL     1      -9.641  -3.699   3.002  1.00  0.00           H  
HETATM   83  H28 UNL     1      -6.827  -6.414   2.678  1.00  0.00           H  
HETATM   84  H29 UNL     1      -7.084  -6.613   4.827  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.287  -4.059   3.829  1.00  0.00           H  
HETATM   86  H31 UNL     1      -4.980  -6.695   4.194  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.924  -5.560   1.164  1.00  0.00           H  
HETATM   88  H33 UNL     1      -3.560  -3.410   2.481  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.316   0.322   0.768  1.00  0.00           H  
HETATM   90  H35 UNL     1      -4.086  -0.659   2.188  1.00  0.00           H  
HETATM   91  H36 UNL     1      -4.252   1.842   2.142  1.00  0.00           H  
HETATM   92  H37 UNL     1      -5.313   2.701  -0.280  1.00  0.00           H  
HETATM   93  H38 UNL     1      -3.771   1.811  -0.816  1.00  0.00           H  
HETATM   94  H39 UNL     1      -3.247   3.663  -1.231  1.00  0.00           H  
HETATM   95  H40 UNL     1      -0.283   5.635  -1.668  1.00  0.00           H  
HETATM   96  H41 UNL     1      -1.390   5.815  -3.537  1.00  0.00           H  
HETATM   97  H42 UNL     1      -2.985   6.029  -2.840  1.00  0.00           H  
HETATM   98  H43 UNL     1      -2.225   4.345  -3.037  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.472   7.352  -1.213  1.00  0.00           H  
HETATM  100  H45 UNL     1      -0.258   7.858  -1.057  1.00  0.00           H  
HETATM  101  H46 UNL     1      -3.113   7.045   1.042  1.00  0.00           H  
HETATM  102  H47 UNL     1      -0.680   5.692   1.141  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.957   4.876   1.242  1.00  0.00           H  
HETATM  104  H49 UNL     1      -5.284   5.177  -0.301  1.00  0.00           H  
HETATM  105  H50 UNL     1       0.260   2.247  -0.122  1.00  0.00           H  
HETATM  106  H51 UNL     1      -0.104   1.964  -1.829  1.00  0.00           H  
HETATM  107  H52 UNL     1       2.347   2.318  -0.971  1.00  0.00           H  
HETATM  108  H53 UNL     1       1.992   1.129  -2.258  1.00  0.00           H  
HETATM  109  H54 UNL     1       1.885  -0.191   1.753  1.00  0.00           H  
HETATM  110  H55 UNL     1       3.233   0.934   1.647  1.00  0.00           H  
HETATM  111  H56 UNL     1       1.651   1.591   1.246  1.00  0.00           H  
HETATM  112  H57 UNL     1       4.375   0.993   0.098  1.00  0.00           H  
HETATM  113  H58 UNL     1       3.590  -0.042  -2.629  1.00  0.00           H  
HETATM  114  H59 UNL     1       4.212   1.521  -2.114  1.00  0.00           H  
HETATM  115  H60 UNL     1       6.163   0.849  -2.931  1.00  0.00           H  
HETATM  116  H61 UNL     1       5.627  -0.823  -3.101  1.00  0.00           H  
HETATM  117  H62 UNL     1       8.188   0.826  -0.303  1.00  0.00           H  
HETATM  118  H63 UNL     1       6.772   1.780  -0.963  1.00  0.00           H  
HETATM  119  H64 UNL     1       6.633   0.770   0.500  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   59
CONECT    3   60
CONECT    4    5   54   61
CONECT    5    6    7   62
CONECT    6   63
CONECT    7    8   64   65
CONECT    8    9   54   66
CONECT    9   10   51   67
CONECT   10   11   68   69
CONECT   11   12   12   70
CONECT   12   13   49
CONECT   13   14   71   72
CONECT   14   15   47   73
CONECT   15   16
CONECT   16   17   35   74
CONECT   17   18
CONECT   18   19   31   75
CONECT   19   20   76   77
CONECT   20   21
CONECT   21   22   29   78
CONECT   22   23
CONECT   23   24   25   79
CONECT   24   80   81   82
CONECT   25   26   27   83
CONECT   26   84
CONECT   27   28   29   85
CONECT   28   86
CONECT   29   30   87
CONECT   30   88
CONECT   31   32   33   89
CONECT   32   90
CONECT   33   34   35   91
CONECT   34   92
CONECT   35   36   93
CONECT   36   37
CONECT   37   38   45   94
CONECT   38   39
CONECT   39   40   41   95
CONECT   40   96   97   98
CONECT   41   42   43   99
CONECT   42  100
CONECT   43   44   45  101
CONECT   44  102
CONECT   45   46  103
CONECT   46  104
CONECT   47   48  105  106
CONECT   48   49  107  108
CONECT   49   50   51
CONECT   50  109  110  111
CONECT   51   52  112
CONECT   52   53  113  114
CONECT   53   54  115  116
CONECT   54   55
CONECT   55  117  118  119
END

HMDB0041332
     RDKit          3D
Balagyptin
119125  0  0  0  0  0  0  0  0999 V2000
    9.3027    0.7935   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -0.5633   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -1.4335   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.1326   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -2.5540   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   -2.4609   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.7195   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -1.3937   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -1.1143    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.3737   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.1319   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.9987   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.9680   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    0.2212   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    0.3724   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    0.4808    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186   -0.7193    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -0.5413   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -1.9179   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622   -2.4069    1.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -3.6159    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0053   -3.3707    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6775   -4.4895    2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -3.9985    3.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682   -5.4505    3.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1948   -5.6624    4.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -4.9795    3.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -5.9521    3.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -4.6545    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -4.1122    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    0.2824    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.4179    2.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    1.6096    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    2.5931    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    1.6985    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.8339    0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    3.9152   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    4.3404   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    5.4673   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    5.4078   -2.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    6.7144   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    7.4473   -0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    6.2367    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    5.7995    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    5.1038    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    5.5192   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    1.4884   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.3175   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.2553   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6712    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.1182   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    0.4245   -1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    0.0219   -2.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -0.3945   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067    0.8234   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462    1.4552   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    1.3287   -2.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    0.7492   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -0.6326   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745   -2.0036   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -1.2730   -3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977   -3.3131   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184   -3.2563    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -3.5918   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -2.9242   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -1.4223    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9410    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   -2.8368    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.1993   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -3.0625   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.0806   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.8815   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    0.1905    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    0.4780    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.0548   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084   -1.7207   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555   -2.5656   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595   -3.9899    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1653   -4.9642    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -3.0639    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8763   -4.7717    4.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6410   -3.6991    3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273   -6.4140    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841   -6.6125    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -4.0586    3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -6.6946    4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -5.5604    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -3.4102    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.3219    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -0.6585    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.8415    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125    2.7013   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    1.8111   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    3.6630   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    5.6350   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    5.8145   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    6.0293   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    4.3450   -3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    7.3516   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    7.8575   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    7.0449    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    5.6919    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    4.8756    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    5.1766   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    2.2474   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    1.9636   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.3179   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    1.1286   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.1912    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.9345    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    1.5905    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.9929    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.0419   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    1.5207   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.8491   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -0.8228   -3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    0.8258   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    1.7799   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    0.7700    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₆

Average Molecular Weight

788.9159

Monoisotopic Molecular Weight

788.419436

IUPAC Name

2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

172046-43-4

SMILES

CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3

InChI Key

DHEBGTQGALZORI-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041332)

Biofluid or Excreta

Urine (HMDB: HMDB0041332)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041332)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041332)

Source

Endogenous

Endogenous (HMDB: HMDB0041332)

Plant

Plant (HMDB: HMDB0041332)

Animal

Animal (HMDB: HMDB0041332)

Exogenous

Food

Food (HMDB: HMDB0041332)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041332)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041332)

Cellular process

Cell signaling (HMDB: HMDB0041332)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041332)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041332)

Nutrient

Nutrient (HMDB: HMDB0041332)

Molecular messenger

Signaling molecule (HMDB: HMDB0041332)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041332)

Emulsifier (HMDB: HMDB0041332)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 - 233 °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	1.29 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.51 m³·mol⁻¹	ChemAxon
Polarizability	84.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	269.113	31661259
DarkChem	[M-H]-	257.449	31661259
DeepCCS	[M-2H]-	293.837	30932474
DeepCCS	[M+Na]+	268.503	30932474
AllCCS	[M+H]+	269.4	32859911
AllCCS	[M+H-H2O]+	269.5	32859911
AllCCS	[M+NH4]+	269.2	32859911
AllCCS	[M+Na]+	269.2	32859911
AllCCS	[M-H]-	256.7	32859911
AllCCS	[M+Na-2H]-	261.5	32859911
AllCCS	[M+HCOO]-	266.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Balagyptin	CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	3971.0	Standard polar	33892256
Balagyptin	CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5405.9	Standard non polar	33892256
Balagyptin	CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	6059.4	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 - Balagyptin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Balagyptin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 10V, Positive-QTOF	splash10-0109-0017009800-e66b84517a1d4b658e32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 20V, Positive-QTOF	splash10-0171-0019205100-a9b6ec706bb18ccc3705	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 40V, Positive-QTOF	splash10-05p9-0139102100-487172d2bc21abd46ade	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 10V, Negative-QTOF	splash10-01bi-2306029800-e20ed3e4de93f174a3a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 20V, Negative-QTOF	splash10-030r-2519006300-555d4c2f6a2d98c15a10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 40V, Negative-QTOF	splash10-001r-1349000100-f8899f2ddc7d9b74a67d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 10V, Negative-QTOF	splash10-000i-0000000900-4d709562b22ee934b20d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 20V, Negative-QTOF	splash10-004l-1010011900-b44246573c04b2b90bf9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 40V, Negative-QTOF	splash10-0007-6010293200-730e8467ff42c5afdde0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 10V, Positive-QTOF	splash10-00bi-0000004900-80bbb1b36b7e48c55ba3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 20V, Positive-QTOF	splash10-004j-0132109500-b2aa286b499f072cd92a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Balagyptin 40V, Positive-QTOF	splash10-0bta-9871123200-4e9a9790cf7f540cc553	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021255

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

131753108

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 Balagyptin (HMDB0041332)

MOL for HMDB0041332 (Balagyptin)

3D MOL for HMDB0041332 (Balagyptin)

3D SDF for HMDB0041332 (Balagyptin)

3D-SDF for HMDB0041332 (Balagyptin)

PDB for HMDB0041332 (Balagyptin)

3D PDB for HMDB0041332 (Balagyptin)

SMILES for HMDB0041332 (Balagyptin)

INCHI for HMDB0041332 (Balagyptin)

Structure for HMDB0041332 (Balagyptin)

3D Structure for HMDB0041332 (Balagyptin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra