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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:16:19 UTC

Update Date

2021-09-26 22:56:51 UTC

HMDB ID

HMDB0247264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxystaurosporine

Description

3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,16,19,21,23,25,27-decaene-16,18-diol belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on 3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14,16,19,21,23,25,27-decaene-16,18-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxystaurosporine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxystaurosporine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004181500172D          

 36 43  0  0  0  0            999 V2000
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 19 36  2  0  0  0  0
M  END

HMDB0247264
     RDKit          3D
7-Hydroxystaurosporine
 62 69  0  0  0  0  0  0  0  0999 V2000
    5.1007    1.1070   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.8070    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.5872    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.7688    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.5750   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.2538   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.5813    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.1461    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.8052    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -1.1667   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -2.2439   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.2722    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -2.5632    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -3.6945    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.9094    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -5.0369    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -3.8865    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.6508    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.3927   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.8042   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.5602   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.4391   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.7671   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    3.8292   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    5.0924   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    5.2838   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    4.1848   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    2.9391   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7577   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.8423   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.5477   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    0.8704   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.9557   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.4151   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -1.4742   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -2.2388   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    1.2822   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.0671   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    0.3697   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8014    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    0.5077    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    2.4668    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    2.4182   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.0886   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.7831    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.5592    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.8288    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5311    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.3780   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.0564    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -3.2112   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -3.5648    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -5.8341    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -6.0075    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.9850    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    3.7173   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    5.9419   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    6.2420   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.3258   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231   -0.4834   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.0805    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -2.2831   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  9  3  1  0
 31 12  1  0
 29  5  1  0
 18 13  1  0
 31 19  1  0
 35 20  1  0
 30 22  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END


  Mrv1533004181500172D          

 36 43  0  0  0  0            999 V2000
    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 19 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247264

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1CC2OC(C)(C1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)

> <INCHI_KEY>
PBCZSGKMGDDXIJ-UHFFFAOYSA-N

> <FORMULA>
C28H26N4O4

> <MOLECULAR_WEIGHT>
482.54

> <EXACT_MASS>
482.195405333

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.12969275883146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.4077713002363543

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.349914007411243

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.804270635960997

> <JCHEM_PKA_STRONGEST_BASIC>
9.516567867692531

> <JCHEM_POLAR_SURFACE_AREA>
89.68

> <JCHEM_REFRACTIVITY>
133.40199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-staurosporine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247264
     RDKit          3D
7-Hydroxystaurosporine
 62 69  0  0  0  0  0  0  0  0999 V2000
    5.1007    1.1070   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.8070    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.5872    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.7688    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.5750   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.2538   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.5813    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.1461    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.8052    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -1.1667   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -2.2439   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.2722    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -2.5632    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -3.6945    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.9094    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -5.0369    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -3.8865    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.6508    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.3927   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.8042   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.5602   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.4391   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.7671   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    3.8292   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    5.0924   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    5.2838   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    4.1848   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    2.9391   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7577   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.8423   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.5477   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    0.8704   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.9557   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.4151   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -1.4742   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -2.2388   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    1.2822   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.0671   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    0.3697   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8014    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    0.5077    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    2.4668    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    2.4182   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.0886   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.7831    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.5592    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.8288    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5311    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.3780   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.0564    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -3.2112   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -3.5648    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -5.8341    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -6.0075    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.9850    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    3.7173   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    5.9419   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    6.2420   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.3258   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231   -0.4834   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.0805    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -2.2831   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  9  3  1  0
 31 12  1  0
 29  5  1  0
 18 13  1  0
 31 19  1  0
 35 20  1  0
 30 22  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.269   1.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.335  -0.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.205  -1.844   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.568   9.511   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   36                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   12   19                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   86    0
END

COMPND    HMDB0247264
HETATM    1  C1  UNL     1       5.101   1.107  -0.641  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.582   0.807   0.615  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.233   0.587   0.861  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.288   1.769   0.564  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.204   1.575  -0.317  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.373   0.254  -0.654  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.338  -0.581   0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.095  -0.146   1.866  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.702  -0.805   0.395  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.351  -1.167  -0.758  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.215  -2.244  -0.642  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.138  -1.272   0.173  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.206  -2.563   0.251  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.549  -3.694   0.448  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.078  -4.909   0.494  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.454  -5.037   0.348  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.189  -3.886   0.152  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.583  -2.651   0.102  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.075  -1.393  -0.074  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.315  -0.804  -0.213  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.495   0.560  -0.314  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.405   1.439  -0.289  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.188   2.767  -0.427  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.017   3.829  -0.586  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.473   5.092  -0.704  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.108   5.284  -0.663  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.275   4.185  -0.500  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.798   2.939  -0.383  1.00  0.00           C  
HETATM   29  N3  UNL     1      -0.182   1.758  -0.221  1.00  0.00           N  
HETATM   30  C25 UNL     1      -1.185   0.842  -0.153  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.002  -0.548  -0.036  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.905   0.870  -0.419  1.00  0.00           C  
HETATM   33  O3  UNL     1      -5.527   1.956  -0.529  1.00  0.00           O  
HETATM   34  N4  UNL     1      -5.580  -0.415  -0.373  1.00  0.00           N  
HETATM   35  C28 UNL     1      -4.630  -1.474  -0.291  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.749  -2.239  -1.460  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.215   1.282  -0.502  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.761   2.067  -1.096  1.00  0.00           H  
HETATM   39  H3  UNL     1       5.048   0.370  -1.446  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.232   0.801   1.411  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.149   0.508   1.992  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.227   2.467   1.434  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.052   2.418  -0.045  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.425   2.089  -1.371  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.109   0.783   2.292  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.078  -0.559   2.247  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.757  -0.829   2.497  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.079  -1.531   1.174  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.648  -2.378  -1.680  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.084  -2.056   0.011  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.721  -3.211  -0.442  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.599  -3.565   0.559  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.480  -5.834   0.648  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.958  -6.007   0.385  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.269  -3.985   0.040  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.064   3.717  -0.621  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.106   5.942  -0.828  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.640   6.242  -0.749  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.801   4.326  -0.466  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.623  -0.483  -0.400  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.858  -2.080   0.610  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.696  -2.283  -1.739  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40
CONECT    3    4    9   41
CONECT    4    5   42   43
CONECT    5    6   29   44
CONECT    6    7
CONECT    7    8    9   12
CONECT    8   45   46   47
CONECT    9   10   48
CONECT   10   11
CONECT   11   49   50   51
CONECT   12   13   31
CONECT   13   14   14   18
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   19
CONECT   19   20   20   31
CONECT   20   21   35
CONECT   21   22   22   32
CONECT   22   23   30
CONECT   23   24   24   28
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   34
CONECT   34   35   60
CONECT   35   36   61
CONECT   36   62
END

HMDB0247264
     RDKit          3D
7-Hydroxystaurosporine
 62 69  0  0  0  0  0  0  0  0999 V2000
    5.1007    1.1070   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.8070    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.5872    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.7688    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.5750   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.2538   -0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.5813    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.1461    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.8052    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -1.1667   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   -2.2439   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.2722    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -2.5632    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -3.6945    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.9094    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -5.0369    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -3.8865    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.6508    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.3927   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.8042   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.5602   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.4391   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    2.7671   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    3.8292   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    5.0924   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    5.2838   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    4.1848   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    2.9391   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822    1.7577   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.8423   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.5477   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    0.8704   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.9557   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.4151   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -1.4742   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -2.2388   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    1.2822   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.0671   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    0.3697   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.8014    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    0.5077    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    2.4668    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    2.4182   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.0886   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.7831    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.5592    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.8288    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5311    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.3780   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -2.0564    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -3.2112   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -3.5648    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -5.8341    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -6.0075    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -3.9850    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    3.7173   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    5.9419   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    6.2420   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    4.3258   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231   -0.4834   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.0805    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -2.2831   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  9  3  1  0
 31 12  1  0
 29  5  1  0
 18 13  1  0
 31 19  1  0
 35 20  1  0
 30 22  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxystaurosporine	MeSH
UCN 01	MeSH
7-Hydroxy-staurosporine	MeSH
UCN 02	MeSH
UCN-01	MeSH

Chemical Formula

C₂₈H₂₆N₄O₄

Average Molecular Weight

482.54

Monoisotopic Molecular Weight

482.195405333

IUPAC Name

18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

Traditional Name

7-hydroxy-staurosporine

CAS Registry Number

Not Available

SMILES

CNC1CC2OC(C)(C1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(O)NC1=O

InChI Identifier

InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)

InChI Key

PBCZSGKMGDDXIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Benzenoid
Oxane
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Lactam
Alkanolamine
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Secondary amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an indolocarbazole alkaloid (CPD-11911 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	2.42	ALOGPS
logP	3.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.4 m³·mol⁻¹	ChemAxon
Polarizability	52.13 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	249.549	30932474
DeepCCS	[M+Na]+	224.974	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxystaurosporine	CNC1CC2OC(C)(C1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(O)NC1=O	5187.1	Standard polar	33892256
7-Hydroxystaurosporine	CNC1CC2OC(C)(C1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(O)NC1=O	4029.6	Standard non polar	33892256
7-Hydroxystaurosporine	CNC1CC2OC(C)(C1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3C(O)NC1=O	4653.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxystaurosporine,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C	4498.2	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C	3916.5	Standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C	5039.1	Standard polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	4396.6	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	3958.4	Standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	4782.9	Standard polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #3	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O	4264.6	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #3	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O	3908.6	Standard non polar	33892256
7-Hydroxystaurosporine,2TMS,isomer #3	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O	4903.4	Standard polar	33892256
7-Hydroxystaurosporine,3TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	4239.1	Semi standard non polar	33892256
7-Hydroxystaurosporine,3TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	3965.2	Standard non polar	33892256
7-Hydroxystaurosporine,3TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C)C4O[Si](C)(C)C	4629.7	Standard polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C(C)(C)C	4806.2	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C(C)(C)C	4300.5	Standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)NC4O[Si](C)(C)C(C)(C)C	5101.9	Standard polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4674.1	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4358.8	Standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4911.0	Standard polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #3	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O	4644.5	Semi standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #3	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O	4337.2	Standard non polar	33892256
7-Hydroxystaurosporine,2TBDMS,isomer #3	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O	5016.7	Standard polar	33892256
7-Hydroxystaurosporine,3TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4746.7	Semi standard non polar	33892256
7-Hydroxystaurosporine,3TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4549.6	Standard non polar	33892256
7-Hydroxystaurosporine,3TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N([Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C	4802.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-9400300000-2c438fa0f460ce9722c5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxystaurosporine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 7-Hydroxystaurosporine 10V, Positive-QTOF	splash10-001i-0000900000-5487101c5d63e606eb4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxystaurosporine 20V, Positive-QTOF	splash10-001i-0001900000-a517c64b0bee913ce470	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxystaurosporine 40V, Positive-QTOF	splash10-05ds-3019600000-b68254fe74ad6cd5ee3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxystaurosporine 10V, Negative-QTOF	splash10-001i-0000900000-25abf77dcd9e7e25e38a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxystaurosporine 20V, Negative-QTOF	splash10-008a-1000900000-10295a256c5a40e8921a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxystaurosporine 40V, Negative-QTOF	splash10-00ri-9003500000-9dd59186bfc5aaab92fc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3807315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4616292

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 7-Hydroxystaurosporine (HMDB0247264)

MOL for HMDB0247264 (7-Hydroxystaurosporine)

3D MOL for HMDB0247264 (7-Hydroxystaurosporine)

3D SDF for HMDB0247264 (7-Hydroxystaurosporine)

3D-SDF for HMDB0247264 (7-Hydroxystaurosporine)

PDB for HMDB0247264 (7-Hydroxystaurosporine)

3D PDB for HMDB0247264 (7-Hydroxystaurosporine)

SMILES for HMDB0247264 (7-Hydroxystaurosporine)

INCHI for HMDB0247264 (7-Hydroxystaurosporine)

Structure for HMDB0247264 (7-Hydroxystaurosporine)

3D Structure for HMDB0247264 (7-Hydroxystaurosporine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra