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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:16 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030173

Secondary Accession Numbers

HMDB30173

Metabolite Identification

Common Name

Surugatoxin

Description

Surugatoxin belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Surugatoxin.

Structure

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


  Mrv0541 05061305032D          

 44 49  0  0  0  0            999 V2000
    5.9103   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -1.5613    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    0.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -1.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -0.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    5.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    4.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    4.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    3.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26  6  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  2  0  0  0  0
 28  8  1  0  0  0  0
 28 20  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  2  0  0  0  0
 30 18  2  0  0  0  0
 30 22  1  0  0  0  0
 31  9  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 15  1  0  0  0  0
 44 19  1  0  0  0  0
M  END

HMDB0030173
     RDKit          3D
Surugatoxin
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4598   -2.2933   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.1485   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.0856   -2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.1225   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.0812   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.3303   -0.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.6229   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    2.7159   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    2.0281   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    3.3985    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    4.1321    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    4.8567    2.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    4.0929    1.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    3.3883    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.2885    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    2.5084   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.2328   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.9568   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.0822    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    0.1174    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.2330    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.0218   -0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.0468   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.2485   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.4305   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    1.0599   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    2.2799   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.1732   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.1733   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2326   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.9788   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.2240   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.3148   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.2416   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9959   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.6121   -2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.1271   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -3.2689    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -4.3028    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -4.1839    2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -5.6068    4.0756 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -3.0551    3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.0364    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1420    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.2480   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.0401    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4366   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.9586   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    3.2381   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    1.7552   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    5.7593    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    3.1873   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.3096    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.7880   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2226    1.3404   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.8090   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.5406   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    3.0082   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.5678    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.8091    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7141    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -2.2360   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.2902   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.3358    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.7620   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7543   -2.9598    3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1247    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
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 17  6  1  0
 32 23  1  0
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 14  7  1  0
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  3 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 16 52  1  0
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 31 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 39 68  1  0
 42 69  1  0
 43 70  1  0
M  END


  Mrv0541 05061305032D          

 44 49  0  0  0  0            999 V2000
    5.9103   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4722   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0629   -1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6545    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8984   -1.5613    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    0.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -1.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -0.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    5.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    4.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    4.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    3.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405    1.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 24 16  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26  6  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  2  0  0  0  0
 28  8  1  0  0  0  0
 28 20  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  2  0  0  0  0
 30 18  2  0  0  0  0
 30 22  1  0  0  0  0
 31  9  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 15  1  0  0  0  0
 44 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030173

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41)

> <INCHI_KEY>
UVZLBJYVHGTOFH-UHFFFAOYSA-N

> <FORMULA>
C25H26BrN5O13

> <MOLECULAR_WEIGHT>
684.404

> <EXACT_MASS>
683.07104859

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.476171135181005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',6'a,7',9',10',11'a-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-2.7279427403333325

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.796984223468242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8782935215691436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6464764024216363

> <JCHEM_POLAR_SURFACE_AREA>
298.34999999999997

> <JCHEM_REFRACTIVITY>
143.8263000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-7',11'a-dihydro-6'H-spiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030173
     RDKit          3D
Surugatoxin
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4598   -2.2933   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.1485   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.0856   -2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.1225   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.0812   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.3303   -0.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.6229   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    2.7159   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    2.0281   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    3.3985    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    4.1321    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    4.8567    2.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    4.0929    1.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    3.3883    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.2885    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    2.5084   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.2328   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.9568   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.0822    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    0.1174    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.2330    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.0218   -0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.0468   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.2485   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.4305   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    1.0599   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    2.2799   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.1732   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.1733   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2326   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.9788   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.2240   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.3148   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.2416   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9959   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.6121   -2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.1271   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -3.2689    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -4.3028    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -4.1839    2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -5.6068    4.0756 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -3.0551    3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.0364    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1420    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.2480   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.0401    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4366   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.9586   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    3.2381   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    1.7552   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    5.7593    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    3.1873   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.3096    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.7880   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.2813    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1566    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.3404   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.8090   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.5406   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    3.0082   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.5678    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.8091    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7141    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -2.2360   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.2902   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.3358    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.7620   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -5.2164    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -2.9598    3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1247    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 34  2  1  0
 44 38  1  0
 17  6  1  0
 32 23  1  0
 44 34  1  0
 14  7  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 39 68  1  0
 42 69  1  0
 43 70  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      11.033  -2.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.948  -3.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.570  -2.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.138  -0.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.590   1.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.232  -2.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.476  -0.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.760  -0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.819  -1.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.617   8.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.133   7.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.715   7.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.747   6.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.329   5.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.845   5.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.172   1.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.720  -0.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.433  -2.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.558   2.676   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.810   1.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.401  -1.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.851  -1.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.885  -1.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.688   0.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.271   0.106   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0      16.610  -2.914   0.000  0.00  0.00          Br+0
HETATM   27  N   UNK     0       6.106   1.442   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      13.349   1.481   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       4.236  -0.461   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       4.949  -3.031   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       8.303  -0.717   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      11.002   9.720   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.034   8.897   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.199   7.561   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.263   5.915   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.428   4.579   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.531  -3.699   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.042   3.088   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.769   2.754   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.015  -3.287   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.367  -2.363   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.420  -1.506   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.074   2.265   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.460   3.756   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5   24   27                                                       
CONECT    6    2    4   26                                                  
CONECT    7    3    8   25                                                  
CONECT    8    4    7   28                                                  
CONECT    9   17   18   31                                                  
CONECT   10   11   12   32                                                  
CONECT   11   10   13   33                                                  
CONECT   12   10   14   34                                                  
CONECT   13   11   15   35                                                  
CONECT   14   12   15   36                                                  
CONECT   15   13   14   44                                                  
CONECT   16   19   24   25                                                  
CONECT   17    9   27   29                                                  
CONECT   18    9   30   37                                                  
CONECT   19   16   38   44                                                  
CONECT   20   25   28   39                                                  
CONECT   21   23   31   40                                                  
CONECT   22   29   30   41                                                  
CONECT   23    1   21   25   42                                             
CONECT   24    5   16   31   43                                             
CONECT   25    7   16   20   23                                             
CONECT   26    6                                                            
CONECT   27    5   17                                                       
CONECT   28    8   20                                                       
CONECT   29   17   22                                                       
CONECT   30   18   22                                                       
CONECT   31    9   21   24                                                  
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0030173
HETATM    1  C1  UNL     1      -3.460  -2.293  -0.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.558  -1.148  -0.917  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.404  -1.086  -2.299  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.287   0.123  -0.524  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.485   0.081  -0.155  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.582   1.330  -0.586  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.201   2.623  -0.572  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.638   2.716  -0.569  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.358   2.028  -1.580  1.00  0.00           O  
HETATM   10  N2  UNL     1      -5.270   3.398   0.313  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.698   4.132   1.378  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.473   4.857   2.289  1.00  0.00           O  
HETATM   13  N3  UNL     1      -3.412   4.093   1.458  1.00  0.00           N  
HETATM   14  C7  UNL     1      -2.614   3.388   0.588  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.324   3.289   0.710  1.00  0.00           N  
HETATM   16  C8  UNL     1      -0.518   2.508  -0.191  1.00  0.00           C  
HETATM   17  C9  UNL     1      -1.116   1.233  -0.638  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.704   0.957  -1.947  1.00  0.00           O  
HETATM   19  C10 UNL     1      -0.686   0.082   0.255  1.00  0.00           C  
HETATM   20  C11 UNL     1       0.765   0.117   0.446  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.310   0.233   1.576  1.00  0.00           O  
HETATM   22  O7  UNL     1       1.598   0.022  -0.647  1.00  0.00           O  
HETATM   23  C12 UNL     1       3.004   0.047  -0.576  1.00  0.00           C  
HETATM   24  C13 UNL     1       3.590   1.248  -1.284  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.332   2.431  -0.620  1.00  0.00           O  
HETATM   26  C14 UNL     1       5.089   1.060  -1.369  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.764   2.280  -1.408  1.00  0.00           O  
HETATM   28  C15 UNL     1       5.595   0.173  -0.260  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.993   0.173  -0.321  1.00  0.00           O  
HETATM   30  C16 UNL     1       5.076  -1.233  -0.480  1.00  0.00           C  
HETATM   31  O11 UNL     1       5.937  -1.979  -1.276  1.00  0.00           O  
HETATM   32  C17 UNL     1       3.664  -1.224  -1.042  1.00  0.00           C  
HETATM   33  O12 UNL     1       3.000  -2.315  -0.480  1.00  0.00           O  
HETATM   34  C18 UNL     1      -1.223  -1.242  -0.215  1.00  0.00           C  
HETATM   35  C19 UNL     1      -0.314  -1.996  -1.070  1.00  0.00           C  
HETATM   36  O13 UNL     1       0.206  -1.612  -2.296  1.00  0.00           O  
HETATM   37  N5  UNL     1      -0.037  -3.127  -0.520  1.00  0.00           N  
HETATM   38  C20 UNL     1      -0.692  -3.269   0.716  1.00  0.00           C  
HETATM   39  C21 UNL     1      -0.685  -4.303   1.635  1.00  0.00           C  
HETATM   40  C22 UNL     1      -1.429  -4.184   2.789  1.00  0.00           C  
HETATM   41 BR1  UNL     1      -1.432  -5.607   4.076  1.00  0.00          BR  
HETATM   42  C23 UNL     1      -2.175  -3.055   3.033  1.00  0.00           C  
HETATM   43  C24 UNL     1      -2.172  -2.036   2.110  1.00  0.00           C  
HETATM   44  C25 UNL     1      -1.431  -2.142   0.951  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.916  -3.248  -0.452  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.079  -2.040   0.303  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.156  -2.437  -1.449  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.603  -1.959  -2.673  1.00  0.00           H  
HETATM   49  H5  UNL     1      -2.849   3.238  -1.465  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.333   1.755  -1.418  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.817   5.759   1.926  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.271   3.187  -1.047  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.444   2.310   0.368  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.791   1.788  -2.458  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.176   0.281   1.254  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.263   0.157   0.509  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.223   1.340  -2.326  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.463   2.809  -0.913  1.00  0.00           H  
HETATM   59  H15 UNL     1       5.343   0.541  -2.334  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.231   3.008  -0.991  1.00  0.00           H  
HETATM   61  H17 UNL     1       5.282   0.568   0.734  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.361   0.809   0.363  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.052  -1.714   0.518  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.709  -2.236  -0.703  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.687  -1.290  -2.153  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.287  -2.336   0.488  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.266  -1.762  -3.177  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.119  -5.216   1.501  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.754  -2.960   3.928  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.757  -1.125   2.278  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   34
CONECT    3   48
CONECT    4    5    5    6
CONECT    6    7   17
CONECT    7    8   14   49
CONECT    8    9   10   10
CONECT    9   50
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   52   53
CONECT   17   18   19
CONECT   18   54
CONECT   19   20   34   55
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   32   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   32   63
CONECT   31   64
CONECT   32   33   65
CONECT   33   66
CONECT   34   35   44
CONECT   35   36   37   37
CONECT   36   67
CONECT   37   38
CONECT   38   39   39   44
CONECT   39   40   68
CONECT   40   41   42   42
CONECT   42   43   69
CONECT   43   44   44   70
END

HMDB0030173
     RDKit          3D
Surugatoxin
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4598   -2.2933   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.1485   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.0856   -2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    0.1225   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.0812   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    1.3303   -0.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.6229   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    2.7159   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    2.0281   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    3.3985    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    4.1321    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    4.8567    2.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    4.0929    1.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    3.3883    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    3.2885    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    2.5084   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    1.2328   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    0.9568   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.0822    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    0.1174    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.2330    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.0218   -0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.0468   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.2485   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    2.4305   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    1.0599   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    2.2799   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.1732   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    0.1733   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -1.2326   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.9788   -1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.2240   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -2.3148   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.2416   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9959   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.6121   -2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.1271   -0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922   -3.2689    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -4.3028    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -4.1839    2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -5.6068    4.0756 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -3.0551    3.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.0364    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1420    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -3.2480   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.0401    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.4366   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.9586   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    3.2381   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    1.7552   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    5.7593    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    3.1873   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.3096    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.7880   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.2813    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.1566    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.3404   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.8090   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.5406   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    3.0082   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.5678    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.8091    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518   -1.7141    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -2.2360   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.2902   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.3358    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.7620   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -5.2164    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -2.9598    3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.1247    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 19 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 34  2  1  0
 44 38  1  0
 17  6  1  0
 32 23  1  0
 44 34  1  0
 14  7  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 36 67  1  0
 39 68  1  0
 42 69  1  0
 43 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,4,5,6-Pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',6'a,7',9',10',11'a-hexahydrospiro[indole-3,8'-pyrido[1,2-F]pteridine]-7'-carboxylic acid	HMDB

Chemical Formula

C₂₅H₂₆BrN₅O₁₃

Average Molecular Weight

684.404

Monoisotopic Molecular Weight

683.07104859

IUPAC Name

2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',6'a,7',9',10',11'a-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate

Traditional Name

2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-7',11'a-dihydro-6'H-spiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate

CAS Registry Number

40957-92-4

SMILES

CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2

InChI Identifier

InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41)

InChI Key

UVZLBJYVHGTOFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Secondary alcohol
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030173)
Cytoplasm (HMDB: HMDB0030173)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030173)

Source

Endogenous

Endogenous (HMDB: HMDB0030173)

Animal

Animal (HMDB: HMDB0030173)

Exogenous

Food

Food (HMDB: HMDB0030173)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	298.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.83 m³·mol⁻¹	ChemAxon
Polarizability	59.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	252.96	30932474
DeepCCS	[M+Na]+	227.15	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	229.2	32859911
AllCCS	[M+NH4]+	230.5	32859911
AllCCS	[M+Na]+	230.7	32859911
AllCCS	[M-H]-	233.3	32859911
AllCCS	[M+Na-2H]-	235.0	32859911
AllCCS	[M+HCOO]-	237.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Surugatoxin	CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2	6260.9	Standard polar	33892256
Surugatoxin	CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2	3820.1	Standard non polar	33892256
Surugatoxin	CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2	5664.3	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 - Surugatoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2i-2940013000-be3a3165f4f2268de3c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Surugatoxin GC-MS (TMS_2_16) - 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 - Surugatoxin 10V, Positive-QTOF	splash10-001i-0200029000-52012a7ba08350aa0fae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 20V, Positive-QTOF	splash10-0wn9-0500549000-e1b7239af099244e85b8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 40V, Positive-QTOF	splash10-001i-1921720000-98a40c5fa97f867cbc05	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 10V, Negative-QTOF	splash10-0019-1000209000-e94144dd38b9cf4cafe2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 20V, Negative-QTOF	splash10-0006-9000000000-dc93728fcb094de67b29	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 40V, Negative-QTOF	splash10-0006-9300400000-332d98d34d4fc9d5123b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 10V, Negative-QTOF	splash10-001i-0100029000-7157b6b970431c08bf67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 20V, Negative-QTOF	splash10-03kc-0100089000-14aadfb1eafadded58e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 40V, Negative-QTOF	splash10-002f-6000395000-64a5a55ec02f1fed4978	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 10V, Positive-QTOF	splash10-00lr-0000009000-74e7da73919b0a398474	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 20V, Positive-QTOF	splash10-0089-0000039000-e4aa024bbe5fdb6458df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Surugatoxin 40V, Positive-QTOF	splash10-00dl-4200193000-13a803d122c687c91d0c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB001989

KNApSAcK ID

Not Available

Chemspider ID

281788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Surugatoxin

METLIN ID

Not Available

PubChem Compound

318340

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Surugatoxin (HMDB0030173)

MOL for HMDB0030173 (Surugatoxin)

3D MOL for HMDB0030173 (Surugatoxin)

3D SDF for HMDB0030173 (Surugatoxin)

3D-SDF for HMDB0030173 (Surugatoxin)

PDB for HMDB0030173 (Surugatoxin)

3D PDB for HMDB0030173 (Surugatoxin)

SMILES for HMDB0030173 (Surugatoxin)

INCHI for HMDB0030173 (Surugatoxin)

Structure for HMDB0030173 (Surugatoxin)

3D Structure for HMDB0030173 (Surugatoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra