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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:11:26 UTC

Update Date

2021-09-26 23:03:51 UTC

HMDB ID

HMDB0251694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ecteinascidin 729

Description

AC1MPFU0 belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. AC1MPFU0 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ecteinascidin 729 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ecteinascidin 729 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


  Mrv1533004151517592D          

 53 61  0  0  0  0            999 V2000
   -1.2575   -3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -3.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7118   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5985   -2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.2940    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 28  1  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  2  0  0  0  0
 13 50  1  0  0  0  0
 37 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0251694
     RDKit          3D
Ecteinascidin 729
 94102  0  0  0  0  0  0  0  0999 V2000
   -4.9264   -3.3529    3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -2.7456    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -1.9926    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.8370    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -1.0831   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.4732   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -0.6281   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314   -1.3927    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -1.5415    1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.3368   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.5236   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.1587   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.8050   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.5195   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -0.4009    0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.3019   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.7793   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4235    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.7127    2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.4003    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.6259    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.7903    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    3.7983    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    4.4477    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    4.5480    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.9382   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    2.5800   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.9277   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.4147   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4529   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.6498   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.1995    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.8463   -2.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.3737   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.2150   -3.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.3032   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2167   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8003   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -1.0296    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -1.9526    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.1740    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.6677    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6166    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -4.9461    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -2.4352    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1620    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.5148   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.2647   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.9469   -2.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1750   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2720    5.9262   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7083    0.2370    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2938    4.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.1422    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    5.3361    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2191   -2.6266    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3017   -0.9274   -3.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2862    6.9857   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    6.4015   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
 52 94  1  0
M  END


  Mrv1533004151517592D          

 53 61  0  0  0  0            999 V2000
   -1.2575   -3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5710   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -3.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -3.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.2940    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 28  1  0  0  0  0
 19 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  2  0  0  0  0
 13 50  1  0  0  0  0
 37 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251694

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(CCNC22CSC3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3

> <INCHI_KEY>
UPGCDKVJPIRNTG-UHFFFAOYSA-N

> <FORMULA>
C38H41N3O11S

> <MOLECULAR_WEIGHT>
747.82

> <EXACT_MASS>
747.246180326

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.14393462931956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.576463171382326

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.062827498187897

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.277540081430864

> <JCHEM_PKA_STRONGEST_BASIC>
7.736402772989583

> <JCHEM_POLAR_SURFACE_AREA>
177.51

> <JCHEM_REFRACTIVITY>
191.62630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251694
     RDKit          3D
Ecteinascidin 729
 94102  0  0  0  0  0  0  0  0999 V2000
   -4.9264   -3.3529    3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -2.7456    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -1.9926    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.8370    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -1.0831   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.4732   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -0.6281   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314   -1.3927    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -1.5415    1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.3368   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.5236   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.1587   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.8050   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.5195   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -0.4009    0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.3019   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.7793   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4235    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.7127    2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.4003    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.6259    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.7903    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    3.7983    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    4.4477    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    4.5480    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.9382   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    2.5800   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.9277   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.4147   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4529   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.6498   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.1995    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.8463   -2.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.3737   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.2150   -3.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.3032   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2167   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8003   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -1.0296    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -1.9526    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.1740    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.6677    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6166    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -4.9461    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -2.4352    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1620    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.5148   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.2647   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.9469   -2.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1750   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    4.9245   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    6.1588   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    5.9262   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.6067    3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -4.0364    4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -4.0030    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.2828    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259   -0.1497   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513   -2.1006    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.3430   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    0.4374   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -1.3415   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.0094   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.1308   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.0684   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -2.3351    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.0543    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.2370    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2938    4.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.1422    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    5.3361    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    3.7793    3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    4.8512    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    2.6406   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    0.4524   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.1166   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.9847   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    2.3389   -3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.4623   -3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -0.0281   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.1950   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.4592    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -1.2612    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -2.8830    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -2.6266    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -4.9887    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -5.6317    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3291    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -3.8446    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -2.2431   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.9274   -3.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.6324   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    6.9857   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    6.4015   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 26 51  1  0
 51 52  1  0
 52 53  1  0
  8  3  1  0
 31 13  1  0
 50 33  1  0
 13  5  1  0
 50 16  1  0
 27 17  2  0
 49 36  1  0
 53 25  1  0
 47 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 21 68  1  0
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 21 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
 52 94  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -2.347  -6.712   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.944  -6.078   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.792  -4.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.611  -3.910   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.763  -2.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.488  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.337   0.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.067   0.687   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.318  -0.211   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.166  -1.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.406  -0.831   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       4.946  -0.822   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       6.198  -1.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.682  -3.181   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.050  -2.474   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.719  -4.521   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.390  -6.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.758  -5.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.225  -4.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.763  -4.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.594  -3.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.133  -3.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.887  -1.716   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.718  -0.420   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.256  -0.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.349  -1.645   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.641  -0.277   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.518  -2.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.922  -6.017   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.929  -7.194   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       6.215  -4.649   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.974  -5.561   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.434  -5.570   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.183  -4.673   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.699  -3.211   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.159  -3.220   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.062  -4.179   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.558  -4.508   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.795  -5.846   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.287  -5.535   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.117  -4.004   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.520  -3.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.988  -1.902   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.950  -0.764   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.492  -1.573   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.959  -0.106   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.464   0.224   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.931   1.691   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.501  -0.915   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.529  -2.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.892  -2.115   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.043  -3.647   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.447  -4.282   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   35                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   15   19                                                  
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   10   36                                                  
CONECT   36   35                                                            
CONECT   37   32   38   50                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   13   37                                                  
CONECT   51    6   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

COMPND    HMDB0251694
HETATM    1  C1  UNL     1      -4.926  -3.353   3.253  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.997  -2.746   2.558  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.692  -1.993   1.438  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.382  -1.837   1.009  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.149  -1.083  -0.101  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.202  -0.473  -0.802  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.503  -0.628  -0.375  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.731  -1.393   0.749  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.062  -1.542   1.172  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.874   0.337  -2.004  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.944  -0.524  -2.832  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.932  -1.159  -2.089  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.814  -0.805  -0.696  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.656  -1.520  -0.093  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.540  -0.401   0.781  1.00  0.00           S  
HETATM   16  C12 UNL     1       0.771   0.302  -0.197  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.652   1.779  -0.115  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.840   2.423   1.089  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.140   1.713   2.224  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.406   1.400   2.660  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.677   0.626   3.900  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.386   1.790   1.975  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.738   3.798   1.207  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.947   4.448   2.516  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.443   4.548   0.110  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.247   3.938  -1.114  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.355   2.580  -1.195  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.143   1.928  -2.518  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.287   1.415  -2.592  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.820   1.453  -1.337  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.536   0.650  -0.543  1.00  0.00           C  
HETATM   32  O6  UNL     1      -3.060   1.200   0.495  1.00  0.00           O  
HETATM   33  N2  UNL     1       1.084   0.846  -2.592  1.00  0.00           N  
HETATM   34  C25 UNL     1       2.429   1.374  -2.593  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.566   2.215  -3.696  1.00  0.00           O  
HETATM   36  C26 UNL     1       3.472   0.303  -2.694  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.356   0.217  -1.491  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.904  -0.800  -0.514  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.708  -1.030   0.587  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.387  -1.953   1.559  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.281  -2.174   2.736  1.00  0.00           C  
HETATM   42  C32 UNL     1       3.217  -2.668   1.417  1.00  0.00           C  
HETATM   43  O8  UNL     1       2.836  -3.617   2.367  1.00  0.00           O  
HETATM   44  C33 UNL     1       3.289  -4.946   2.155  1.00  0.00           C  
HETATM   45  C34 UNL     1       2.419  -2.435   0.317  1.00  0.00           C  
HETATM   46  O9  UNL     1       1.253  -3.162   0.194  1.00  0.00           O  
HETATM   47  C35 UNL     1       2.738  -1.515  -0.653  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.887  -1.265  -1.832  1.00  0.00           C  
HETATM   49  N3  UNL     1       2.795  -0.947  -2.938  1.00  0.00           N  
HETATM   50  C37 UNL     1       0.857  -0.175  -1.616  1.00  0.00           C  
HETATM   51  O10 UNL     1      -0.033   4.924  -2.033  1.00  0.00           O  
HETATM   52  C38 UNL     1      -0.265   6.159  -1.377  1.00  0.00           C  
HETATM   53  O11 UNL     1       0.272   5.926  -0.101  1.00  0.00           O  
HETATM   54  H1  UNL     1      -4.256  -2.607   3.720  1.00  0.00           H  
HETATM   55  H2  UNL     1      -5.362  -4.036   4.015  1.00  0.00           H  
HETATM   56  H3  UNL     1      -4.383  -4.003   2.526  1.00  0.00           H  
HETATM   57  H4  UNL     1      -3.557  -2.283   1.523  1.00  0.00           H  
HETATM   58  H5  UNL     1      -7.326  -0.150  -0.926  1.00  0.00           H  
HETATM   59  H6  UNL     1      -8.251  -2.101   1.998  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.525   1.343  -1.809  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.815   0.437  -2.619  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.600  -1.342  -3.260  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.537  -0.009  -3.711  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.712  -2.131  -2.308  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.105  -2.068  -0.923  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.881  -2.335   0.614  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.748   0.054   0.311  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.708   0.237   4.268  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.085   1.294   4.688  1.00  0.00           H  
HETATM   70  H17 UNL     1       3.414  -0.142   3.670  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.277   5.336   2.650  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.746   3.779   3.378  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.984   4.851   2.526  1.00  0.00           H  
HETATM   74  H21 UNL     1       0.368   2.641  -3.355  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.246   0.452  -3.121  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.802   2.117  -3.323  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.649   1.985  -1.697  1.00  0.00           H  
HETATM   78  H25 UNL     1       3.535   2.339  -3.931  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.150   0.462  -3.581  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.420  -0.028  -1.757  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.372   1.195  -0.952  1.00  0.00           H  
HETATM   82  H29 UNL     1       5.639  -0.459   0.699  1.00  0.00           H  
HETATM   83  H30 UNL     1       5.502  -1.261   3.289  1.00  0.00           H  
HETATM   84  H31 UNL     1       4.782  -2.883   3.420  1.00  0.00           H  
HETATM   85  H32 UNL     1       6.219  -2.627   2.308  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.389  -4.989   2.019  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.927  -5.632   2.947  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.858  -5.329   1.184  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.963  -3.845   0.863  1.00  0.00           H  
HETATM   90  H37 UNL     1       1.414  -2.243  -2.145  1.00  0.00           H  
HETATM   91  H38 UNL     1       2.302  -0.927  -3.844  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.120  -0.632  -1.874  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.286   6.986  -1.866  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.348   6.401  -1.348  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   57
CONECT    5    6    6   13
CONECT    6    7   10
CONECT    7    8    8   58
CONECT    8    9
CONECT    9   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64
CONECT   13   14   31
CONECT   14   15   65   66
CONECT   15   16
CONECT   16   17   50   67
CONECT   17   18   27   27
CONECT   18   19   23   23
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   68   69   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   53
CONECT   26   27   51
CONECT   27   28
CONECT   28   29   33   74
CONECT   29   30   75   76
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   50
CONECT   34   35   36   77
CONECT   35   78
CONECT   36   37   49   79
CONECT   37   38   80   81
CONECT   38   39   39   47
CONECT   39   40   82
CONECT   40   41   42   42
CONECT   41   83   84   85
CONECT   42   43   45
CONECT   43   44
CONECT   44   86   87   88
CONECT   45   46   47   47
CONECT   46   89
CONECT   47   48
CONECT   48   49   50   90
CONECT   49   91
CONECT   50   92
CONECT   51   52
CONECT   52   53   93   94
END

HMDB0251694
     RDKit          3D
Ecteinascidin 729
 94102  0  0  0  0  0  0  0  0999 V2000
   -4.9264   -3.3529    3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -2.7456    2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -1.9926    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -1.8370    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -1.0831   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022   -0.4732   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -0.6281   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314   -1.3927    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -1.5415    1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.3368   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.5236   -2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.1587   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.8050   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -1.5195   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -0.4009    0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.3019   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    1.7793   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4235    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    1.7127    2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.4003    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.6259    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    1.7903    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    3.7983    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    4.4477    2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    4.5480    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    3.9382   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    2.5800   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.9277   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.4147   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4529   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.6498   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.1995    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.8463   -2.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.3737   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.2150   -3.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.3032   -2.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2167   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8003   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -1.0296    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -1.9526    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.1740    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -2.6677    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -3.6166    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -4.9461    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -2.4352    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -3.1620    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.5148   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.2647   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.9469   -2.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1750   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    4.9245   -2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    6.1588   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    5.9262   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -2.6067    3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -4.0364    4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -4.0030    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.2828    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259   -0.1497   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2513   -2.1006    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.3430   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    0.4374   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -1.3415   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -0.0094   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.1308   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.0684   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -2.3351    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.0543    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.2370    4.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    1.2938    4.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.1422    3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    5.3361    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    3.7793    3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    4.8512    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    2.6406   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    0.4524   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.1166   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.9847   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    2.3389   -3.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.4623   -3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -0.0281   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.1950   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.4592    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -1.2612    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -2.8830    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -2.6266    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -4.9887    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -5.6317    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3291    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -3.8446    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -2.2431   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.9274   -3.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -0.6324   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    6.9857   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    6.4015   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 26 51  1  0
 51 52  1  0
 52 53  1  0
  8  3  1  0
 31 13  1  0
 50 33  1  0
 13  5  1  0
 50 16  1  0
 27 17  2  0
 49 36  1  0
 53 25  1  0
 47 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
 52 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6',12-Trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1,.0,.0,.0,.0,]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetic acid	Generator

Chemical Formula

C₃₈H₄₁N₃O₁₁S

Average Molecular Weight

747.82

Monoisotopic Molecular Weight

747.246180326

IUPAC Name

5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCNC22CSC3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

InChI Identifier

InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3

InChI Key

UPGCDKVJPIRNTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
N-alkylpiperazine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Carboxylic acid ester
Lactone
Hemiaminal
Amino acid or derivatives
Polyol
Secondary amine
Thioether
Dialkylthioether
Organoheterocyclic compound
Azacycle
Ether
Oxacycle
Alkanolamine
Secondary aliphatic amine
Acetal
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.83	ALOGPS
logP	3.58	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	191.63 m³·mol⁻¹	ChemAxon
Polarizability	76.14 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	282.42	30932474
DeepCCS	[M+Na]+	257.278	30932474
AllCCS	[M+H]+	258.5	32859911
AllCCS	[M+H-H2O]+	258.4	32859911
AllCCS	[M+NH4]+	258.5	32859911
AllCCS	[M+Na]+	258.5	32859911
AllCCS	[M-H]-	225.3	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	230.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ecteinascidin 729	COC1=CC2=C(CCNC22CSC3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	6096.7	Standard polar	33892256
Ecteinascidin 729	COC1=CC2=C(CCNC22CSC3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	5630.4	Standard non polar	33892256
Ecteinascidin 729	COC1=CC2=C(CCNC22CSC3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	5976.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ecteinascidin 729,1TMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	6133.9	Semi standard non polar	33892256
Ecteinascidin 729,1TMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	5562.6	Standard non polar	33892256
Ecteinascidin 729,1TMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	8987.2	Standard polar	33892256
Ecteinascidin 729,2TMS,isomer #10	COC1=CC2=C(C=C1O)CCN([Si](C)(C)C)C21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	6071.5	Semi standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #10	COC1=CC2=C(C=C1O)CCN([Si](C)(C)C)C21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	5687.3	Standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #10	COC1=CC2=C(C=C1O)CCN([Si](C)(C)C)C21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	8519.9	Standard polar	33892256
Ecteinascidin 729,2TMS,isomer #4	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O[Si](C)(C)C)=C4C(C21)N3[Si](C)(C)C	6026.4	Semi standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #4	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O[Si](C)(C)C)=C4C(C21)N3[Si](C)(C)C	5580.2	Standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #4	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O[Si](C)(C)C)=C4C(C21)N3[Si](C)(C)C	8607.6	Standard polar	33892256
Ecteinascidin 729,2TMS,isomer #7	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O[Si](C)(C)C)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	5989.4	Semi standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #7	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O[Si](C)(C)C)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	5523.2	Standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #7	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O[Si](C)(C)C)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	8501.8	Standard polar	33892256
Ecteinascidin 729,2TMS,isomer #9	COC1=CC2=C(C=C1O[Si](C)(C)C)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	6038.9	Semi standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #9	COC1=CC2=C(C=C1O[Si](C)(C)C)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	5563.4	Standard non polar	33892256
Ecteinascidin 729,2TMS,isomer #9	COC1=CC2=C(C=C1O[Si](C)(C)C)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C	8631.5	Standard polar	33892256
Ecteinascidin 729,1TBDMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C(C)(C)C	6302.0	Semi standard non polar	33892256
Ecteinascidin 729,1TBDMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C(C)(C)C	5739.9	Standard non polar	33892256
Ecteinascidin 729,1TBDMS,isomer #5	COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(C4=C(OCO4)C(C)=C3OC(C)=O)C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3[Si](C)(C)C(C)(C)C	8992.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 729 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - Ecteinascidin 729 10V, Negative-QTOF	splash10-0002-0000000900-a326455c8c5b481fd86a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 729 20V, Negative-QTOF	splash10-0002-0300020900-8bdf7b981556e6238026	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 729 40V, Negative-QTOF	splash10-0f6w-0710063900-99fce58b2af999c62ae6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 729 10V, Positive-QTOF	splash10-0002-0000000900-f334a443d291fe9b0d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 729 20V, Positive-QTOF	splash10-0002-0000000900-b49283406ee4733aa32b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 729 40V, Positive-QTOF	splash10-0o91-0200017900-29e3d9803f4373866938	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3410489

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 Ecteinascidin 729 (HMDB0251694)

MOL for HMDB0251694 (Ecteinascidin 729)

3D MOL for HMDB0251694 (Ecteinascidin 729)

3D SDF for HMDB0251694 (Ecteinascidin 729)

3D-SDF for HMDB0251694 (Ecteinascidin 729)

PDB for HMDB0251694 (Ecteinascidin 729)

3D PDB for HMDB0251694 (Ecteinascidin 729)

SMILES for HMDB0251694 (Ecteinascidin 729)

INCHI for HMDB0251694 (Ecteinascidin 729)

Structure for HMDB0251694 (Ecteinascidin 729)

3D Structure for HMDB0251694 (Ecteinascidin 729)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra