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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:09:55 UTC

Update Date

2021-09-26 22:56:39 UTC

HMDB ID

HMDB0247152

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Staurosporine, from Streptomyces species

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-decaen-16-ol 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-decaen-16-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Staurosporine, from streptomyces species is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Staurosporine, from Streptomyces species 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


  Mrv1652309112102102D          

 35 42  0  0  0  0            999 V2000
    4.3442    0.8501    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
    3.4346    0.0843    0.0000 C   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
    1.9976    0.1848    0.0000 C   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
    2.7829    1.0943    0.0000 O   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
    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
    3.4960    4.8466    0.0000 C   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
    2.1611    4.8425    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
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.0100    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
  8 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0247152
     RDKit          3D
Staurosporine, from Streptomyces species
 61 68  0  0  0  0  0  0  0  0999 V2000
   -4.1823    2.2852    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0762   -0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.6265   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.5863   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6782   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    1.1244    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.1426    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -0.5235    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1557   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.5969   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -1.4343   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -1.0051    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -2.3293    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -3.2524    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -4.5963    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -5.0782    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -4.1846    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.8585    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.8402    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6208    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.3764   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.7270   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.0482   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.8284   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    4.1865   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    4.7472   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    3.9492   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.6324   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.6961   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.5076   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.7336    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -0.5019   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    0.3181   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.8831    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -2.6254    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.5115    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    3.0186    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    1.3264    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.6901   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.6209   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    3.1503   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.3515    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.9053   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.2197    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.8552    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.3799    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.2113   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.8572   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0636   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.1322   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.9325    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -5.2624    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -6.1163    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -4.5351    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    2.4280   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627    4.8389   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    5.7929   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3484   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -2.3261    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -3.4346   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -3.0067    1.4165 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
  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 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
M  END


  Mrv1652309112102102D          

 35 42  0  0  0  0            999 V2000
    4.3442    0.8501    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
    3.4346    0.0843    0.0000 C   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
    1.9976    0.1848    0.0000 C   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
    2.7829    1.0943    0.0000 O   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
    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
    3.4960    4.8466    0.0000 C   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
    2.1611    4.8425    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
    2.6175   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -0.0100    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
  8 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247152

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)

> <INCHI_KEY>
HKSZLNNOFSGOKW-UHFFFAOYSA-N

> <FORMULA>
C28H26N4O3

> <MOLECULAR_WEIGHT>
466.541

> <EXACT_MASS>
466.200490713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49937997355981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.969673164333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109218383080847

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.455578663237372

> <JCHEM_PKA_STRONGEST_BASIC>
9.553560642031188

> <JCHEM_POLAR_SURFACE_AREA>
69.45

> <JCHEM_REFRACTIVITY>
132.3721

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247152
     RDKit          3D
Staurosporine, from Streptomyces species
 61 68  0  0  0  0  0  0  0  0999 V2000
   -4.1823    2.2852    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0762   -0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.6265   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.5863   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6782   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    1.1244    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.1426    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -0.5235    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1557   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.5969   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -1.4343   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -1.0051    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -2.3293    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -3.2524    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -4.5963    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -5.0782    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -4.1846    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.8585    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.8402    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6208    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.3764   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.7270   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.0482   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.8284   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    4.1865   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    4.7472   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    3.9492   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.6324   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.6961   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.5076   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.7336    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -0.5019   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    0.3181   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.8831    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -2.6254    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.5115    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    3.0186    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    1.3264    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.6901   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.6209   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    3.1503   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.3515    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.9053   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.2197    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.8552    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.3799    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.2113   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.8572   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0636   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.1322   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.9325    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -5.2624    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -6.1163    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -4.5351    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    2.4280   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627    4.8389   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    5.7929   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3484   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -2.3261    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -3.4346   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -3.0067    1.4165 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
  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 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.109   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.568   9.511   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.691  -0.699   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.073  -0.019   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   25                                             
CONECT    3    2    4   34                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   27                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24    2   26                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   15    8                                                  
CONECT   28   17   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   31                                                  
CONECT   31   30                                                            
CONECT   32    4   33                                                       
CONECT   33   32                                                            
CONECT   34    3   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   84    0
END

COMPND    HMDB0258489
HETATM    1  C1  UNL     1       4.143  -0.982   2.083  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.616  -1.487   0.852  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.292  -0.930   0.517  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.529  -2.013  -0.164  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.716  -1.644  -1.341  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.912  -0.493  -1.970  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.411   0.612  -1.237  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.825   1.571  -2.375  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.588   0.115  -0.550  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.541   0.983  -0.086  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.798   0.814  -0.636  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.317   1.186  -0.486  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.222   2.462  -0.059  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.082   3.511  -0.086  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.731   4.728   0.437  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.482   4.951   1.009  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.397   3.910   1.063  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.030   2.689   0.531  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.690   1.512   0.452  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.989   1.165   0.867  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.472  -0.119   0.668  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.614  -1.030   0.049  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.720  -2.348  -0.272  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.692  -3.292  -0.153  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.479  -4.594  -0.592  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.273  -4.947  -1.156  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.263  -4.021  -1.296  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.501  -2.731  -0.851  1.00  0.00           C  
HETATM   29  N3  UNL     1      -0.689  -1.688  -0.880  1.00  0.00           N  
HETATM   30  C25 UNL     1      -1.347  -0.646  -0.343  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.873   0.633  -0.150  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.836  -0.215   1.145  1.00  0.00           C  
HETATM   33  O3  UNL     1      -5.636  -1.163   1.162  1.00  0.00           O  
HETATM   34  N4  UNL     1      -5.173   1.069   1.648  1.00  0.00           N  
HETATM   35  C28 UNL     1      -4.042   1.940   1.532  1.00  0.00           C  
HETATM   36  H1  UNL     1       3.958  -1.643   2.926  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.261  -0.816   1.976  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.740   0.020   2.325  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.616  -2.513   0.780  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.797  -0.502   1.408  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.208  -2.878  -0.434  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.880  -2.478   0.643  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.776  -2.469  -2.084  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.816   2.022  -2.205  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.030   2.304  -2.567  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.946   1.024  -3.352  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.158  -0.516  -1.327  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.486   1.569  -0.164  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.846   0.974  -1.732  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.203  -0.210  -0.472  1.00  0.00           H  
HETATM   51  H16 UNL     1       2.039   3.401  -0.508  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.416   5.583   0.419  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.802   5.903   1.436  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.381   4.040   1.514  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.642  -3.113   0.266  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.228  -5.366  -0.512  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.079  -5.960  -1.503  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.304  -4.260  -1.732  1.00  0.00           H  
HETATM   59  H24 UNL     1      -6.134   1.324   2.045  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.372   2.823   0.944  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.759   2.231   2.576  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39
CONECT    3    4    9   40
CONECT    4    5   41   42
CONECT    5    6   29   43
CONECT    6    7
CONECT    7    8    9   12
CONECT    8   44   45   46
CONECT    9   10   47
CONECT   10   11
CONECT   11   48   49   50
CONECT   12   13   31
CONECT   13   14   14   18
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   18   54
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   55
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   28   58
CONECT   28   29
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   34
CONECT   34   35   59
CONECT   35   60   61
END

HMDB0247152
     RDKit          3D
Staurosporine, from Streptomyces species
 61 68  0  0  0  0  0  0  0  0999 V2000
   -4.1823    2.2852    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0762   -0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    1.6265   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.5863   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6782   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    1.1244    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.1426    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -0.5235    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.1557   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.5969   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -1.4343   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -1.0051    0.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -2.3293    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -3.2524    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -4.5963    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -5.0782    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -4.1846    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.8585    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.8402    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -1.6208    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.3764   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.7270   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.0482   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.8284   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    4.1865   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    4.7472   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    3.9492   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.6324   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    1.6961   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.5076   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.7336    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -0.5019   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244    0.3181   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -1.8831    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -2.6254    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.5115    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125    3.0186    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    1.3264    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.6901   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.6209   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    3.1503   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.3515    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.9053   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.2197    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.8552    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.3799    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.2113   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.8572   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.0636   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.1322   -2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.9325    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -5.2624    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -6.1163    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -4.5351    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    2.4280   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627    4.8389   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    5.7929   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3484   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -2.3261    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -3.4346   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -3.0067    1.4165 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
  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 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 34 59  1  0
 35 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆N₄O₃

Average Molecular Weight

466.541

Monoisotopic Molecular Weight

466.200490713

IUPAC Name

3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

Traditional Name

3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

CAS Registry Number

Not Available

SMILES

CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

InChI Identifier

InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)

InChI Key

HKSZLNNOFSGOKW-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
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Secondary amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an indolocarbazole alkaloid (STAUROSPORINE )

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	3.14	ALOGPS
logP	3.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	132.37 m³·mol⁻¹	ChemAxon
Polarizability	50.5 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]-	246.173	30932474
DeepCCS	[M+Na]+	221.598	30932474
AllCCS	[M+H]+	212.0	32859911
AllCCS	[M+H-H2O]+	210.0	32859911
AllCCS	[M+NH4]+	213.8	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Staurosporine, from Streptomyces species,1TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	4451.4	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,1TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	3764.6	Standard non polar	33892256
Staurosporine, from Streptomyces species,1TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	5001.4	Standard polar	33892256
Staurosporine, from Streptomyces species,1TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4421.3	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,1TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	3877.3	Standard non polar	33892256
Staurosporine, from Streptomyces species,1TMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4821.6	Standard polar	33892256
Staurosporine, from Streptomyces species,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4209.2	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	3908.0	Standard non polar	33892256
Staurosporine, from Streptomyces species,2TMS,isomer #1	COC1C(N(C)[Si](C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4687.8	Standard polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	4600.9	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	3975.2	Standard non polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C31	5082.5	Standard polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4550.3	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4070.6	Standard non polar	33892256
Staurosporine, from Streptomyces species,1TBDMS,isomer #2	CNC1CC2OC(C)(C1OC)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4932.9	Standard polar	33892256
Staurosporine, from Streptomyces species,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4553.0	Semi standard non polar	33892256
Staurosporine, from Streptomyces species,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4302.3	Standard non polar	33892256
Staurosporine, from Streptomyces species,2TBDMS,isomer #1	COC1C(N(C)[Si](C)(C)C(C)(C)C)CC2OC1(C)N1C3=CC=CC=C3C3=C4CN([Si](C)(C)C(C)(C)C)C(=O)C4=C4C5=CC=CC=C5N2C4=C31	4851.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Staurosporine, from Streptomyces species GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-9300100000-e5443135d2db1b26bb72	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Staurosporine, from Streptomyces species GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Staurosporine, from Streptomyces species GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Staurosporine, from Streptomyces species 10V, Positive-QTOF	splash10-014i-0000900000-d95a6d1cfde6d3bb6d96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Staurosporine, from Streptomyces species 20V, Positive-QTOF	splash10-014i-0100900000-e75c3f9bb7381d0272e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Staurosporine, from Streptomyces species 40V, Positive-QTOF	splash10-01x0-3009300000-d1012a827babaaef3215	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Staurosporine, from Streptomyces species 10V, Negative-QTOF	splash10-014i-0000900000-5a542e70224e1c440f06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Staurosporine, from Streptomyces species 20V, Negative-QTOF	splash10-0159-1000900000-16c7710ea706de1173fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Staurosporine, from Streptomyces species 40V, Negative-QTOF	splash10-024r-8008900000-b18795f4e45e8c030525	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

5089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5279

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 Staurosporine, from Streptomyces species (HMDB0247152)

MOL for HMDB0247152 (Staurosporine, from Streptomyces species)

3D MOL for HMDB0247152 (Staurosporine, from Streptomyces species)

3D SDF for HMDB0247152 (Staurosporine, from Streptomyces species)

3D-SDF for HMDB0247152 (Staurosporine, from Streptomyces species)

PDB for HMDB0247152 (Staurosporine, from Streptomyces species)

3D PDB for HMDB0247152 (Staurosporine, from Streptomyces species)

SMILES for HMDB0247152 (Staurosporine, from Streptomyces species)

INCHI for HMDB0247152 (Staurosporine, from Streptomyces species)

Structure for HMDB0247152 (Staurosporine, from Streptomyces species)

3D Structure for HMDB0247152 (Staurosporine, from Streptomyces species)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra