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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:24:47 UTC

Update Date

2021-09-26 23:08:03 UTC

HMDB ID

HMDB0254220

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lurbinectedin

Description

Lurbinectedin belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review a significant number of articles have been published on Lurbinectedin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lurbinectedin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lurbinectedin 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

  Mrv1652309112115252D          

 56 65  0  0  0  0            999 V2000
    8.3198    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    5.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    7.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    6.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    6.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    5.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920    4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    7.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    7.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    7.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    7.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    5.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    5.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    5.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    6.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    7.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    4.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    7.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    5.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    4.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    4.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    6.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    7.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    8.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 13 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  9 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
 44 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0254220
     RDKit          3D
Lurbinectedin
100109  0  0  0  0  0  0  0  0999 V2000
   10.3601    1.9425    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5038    1.1444   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    1.0249    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    1.6995    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    1.5810    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.7960    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.4945    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -0.3287    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.5839   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.1068   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.2328   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -1.4605   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.3344   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.7463   -1.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.8792   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    0.3219   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    0.4003   -1.1670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.4802   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -1.9588   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -2.8324   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -2.3596   -2.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -2.3092   -3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -1.7865   -4.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -2.7147   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -4.1621   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -5.0937   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -4.5385   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -3.6102    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -2.3155    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.2479    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -1.5582    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.4616    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -1.6400    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -2.7984    0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.7972    1.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.1828    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.6972    3.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.3037    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.8465    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.2638    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    2.8659    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    3.2916    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    3.9397    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    3.0964   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637    3.4878   -2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    4.7972   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    2.4876   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.3006   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    2.0717    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4153    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -0.0821    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    1.8438    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    3.2890    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -4.3545    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -5.7182    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -5.7883    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    1.5334    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773    1.9905    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    2.9916    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    2.3212    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0835    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.8872    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -0.2955   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -2.5159   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.1275   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.0233   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.2925   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.8562   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.0338    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.8577   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.4398   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -2.5352   -5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.4389   -5.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -0.8726   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -5.4001   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -6.0368   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.5923   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.2649    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -0.7351    3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.4644    3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.5582    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.6234    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.6821    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    1.0479    3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.6644    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    3.0116    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532    3.4819    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    3.7107   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    5.0115    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    5.3767   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    5.3053   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    4.7908   -3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.8931   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    1.8622   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.3094    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.7419    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    3.6522    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    3.7128    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -6.3235    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -6.1627    1.8442 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 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
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 55100  1  0
M  END

  Mrv1652309112115252D          

 56 65  0  0  0  0            999 V2000
    8.3198    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    5.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2978    5.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    6.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    7.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4461    4.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4278    7.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    6.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7859    4.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3504    6.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
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 40 41  1  0  0  0  0
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 44 45  2  0  0  0  0
  9 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 52 53  1  0  0  0  0
 42 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254220

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC3=C2CCNC32CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3

> <INCHI_KEY>
YDDMIZRDDREKEP-UHFFFAOYSA-N

> <FORMULA>
C41H44N4O10S

> <MOLECULAR_WEIGHT>
784.88

> <EXACT_MASS>
784.277814807

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5790357199017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-pyrido[3,4-b]indole]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.516239303666665

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.959342168246362

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.349936885844315

> <JCHEM_PKA_STRONGEST_BASIC>
7.198170500852399

> <JCHEM_POLAR_SURFACE_AREA>
164.27999999999997

> <JCHEM_REFRACTIVITY>
205.90409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-pyrido[3,4-b]indole]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254220
     RDKit          3D
Lurbinectedin
100109  0  0  0  0  0  0  0  0999 V2000
   10.3601    1.9425    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5038    1.1444   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    1.0249    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    1.6995    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    1.5810    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.7960    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.4945    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -0.3287    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8699   -1.4605   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.3344   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.7463   -1.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.8792   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    0.3219   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    0.4003   -1.1670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.4802   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -1.9588   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4665    2.8659    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    3.2916    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    3.9397    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4776    2.0717    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4153    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3779    1.5334    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773    1.9905    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3055    2.3212    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5068   -1.1275   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.0233   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.2925   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.8562   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.0338    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.8577   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.4398   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -2.5352   -5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.4389   -5.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -0.8726   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -5.4001   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -6.0368   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.5923   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.2649    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -0.7351    3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.4644    3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.5582    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.6234    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    1.6821    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    1.0479    3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.6644    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    3.0116    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532    3.4819    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    3.7107   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    5.0115    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    5.3767   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    5.3053   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    4.7908   -3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.8931   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    1.8622   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -0.3094    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    3.7419    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    3.6522    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    3.7128    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -6.3235    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -6.1627    1.8442 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
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 13 14  1  0
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 55100  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      15.530   5.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.253   6.855   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.869   6.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.592   7.038   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.697   8.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.241   9.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.564  10.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.303   9.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.422  10.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.922  12.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.612  13.387   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.064  11.915   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.447  12.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.904  12.091   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.949  10.250   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      13.482  10.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.580  10.708   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.081   9.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.358   8.392   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.351  14.128   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.381  14.312   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.841  14.337   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.581  13.453   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.350  14.378   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.081  11.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.533  10.524   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       6.764   9.598   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       4.289  10.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.749  10.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.001  12.046   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.793  13.367   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.333  13.342   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.250   9.244   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.481   8.318   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.741   9.203   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.295   6.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.878   6.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.647   7.112   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.833   8.640   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.770   6.508   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.956   4.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.910  13.571   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.399  13.276   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.899  11.819   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.910  10.658   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.411   9.201   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.422   8.040   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.934   8.336   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.923   6.584   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.387  11.524   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.651  14.622   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.700  15.749   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.096  15.100   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.208   6.362   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.763   4.642   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      14.041   3.782   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    6   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18    2                                                       
CONECT   20   13                                                            
CONECT   21   11   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   32                                             
CONECT   26   25   27                                                       
CONECT   27   26    8                                                       
CONECT   28   25   29   35                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   25                                                       
CONECT   33   29   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   28                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   33                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   10   43   53                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44    9   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44                                                            
CONECT   51   43   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   42                                                       
CONECT   54    4                                                            
CONECT   55    3   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  130    0
END

COMPND    HMDB0254220
HETATM    1  C1  UNL     1      10.360   1.943   0.766  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.504   1.144  -0.016  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.168   1.025   0.304  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.671   1.700   1.408  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.344   1.581   1.727  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.523   0.796   0.950  1.00  0.00           C  
HETATM    7  N1  UNL     1       4.197   0.495   1.018  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.854  -0.329   0.015  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.937  -0.584  -0.727  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.989   0.107  -0.163  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.338   0.233  -0.479  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.870  -1.461  -1.911  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.426  -1.334  -2.411  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.495  -1.746  -1.387  1.00  0.00           N  
HETATM   15  C12 UNL     1       2.450  -0.879  -0.231  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.700   0.322  -0.597  1.00  0.00           C  
HETATM   17  S1  UNL     1       0.093   0.400  -1.167  1.00  0.00           S  
HETATM   18  C14 UNL     1      -1.310  -0.480  -0.761  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.017  -1.959  -0.687  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.110  -2.832  -1.725  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.520  -2.360  -2.959  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.827  -2.309  -3.375  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.195  -1.787  -4.720  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.719  -2.715  -2.597  1.00  0.00           O  
HETATM   25  C19 UNL     1      -0.782  -4.162  -1.482  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.892  -5.094  -2.633  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.384  -4.539  -0.224  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.298  -3.610   0.838  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.623  -2.315   0.578  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.617  -1.248   1.576  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.277  -1.558   2.655  1.00  0.00           C  
HETATM   32  O4  UNL     1       1.586  -1.462   2.141  1.00  0.00           O  
HETATM   33  C26 UNL     1       2.220  -1.640   0.989  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.826  -2.798   0.862  1.00  0.00           O  
HETATM   35  N3  UNL     1      -1.955  -0.797   1.636  1.00  0.00           N  
HETATM   36  C27 UNL     1      -2.415  -0.183   2.804  1.00  0.00           C  
HETATM   37  O6  UNL     1      -3.696  -0.697   3.125  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.363   1.304   2.862  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.761   1.847   2.869  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.229   2.264   1.546  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.467   2.866   1.470  1.00  0.00           C  
HETATM   42  C32 UNL     1      -5.985   3.292   0.260  1.00  0.00           C  
HETATM   43  C33 UNL     1      -7.316   3.940   0.173  1.00  0.00           C  
HETATM   44  C34 UNL     1      -5.229   3.096  -0.868  1.00  0.00           C  
HETATM   45  O7  UNL     1      -5.664   3.488  -2.118  1.00  0.00           O  
HETATM   46  C35 UNL     1      -5.341   4.797  -2.563  1.00  0.00           C  
HETATM   47  C36 UNL     1      -3.973   2.488  -0.807  1.00  0.00           C  
HETATM   48  O8  UNL     1      -3.230   2.301  -1.949  1.00  0.00           O  
HETATM   49  C37 UNL     1      -3.478   2.072   0.412  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.143   1.415   0.542  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.211  -0.082   0.388  1.00  0.00           C  
HETATM   52  N4  UNL     1      -1.563   1.844   1.790  1.00  0.00           N  
HETATM   53  C40 UNL     1      -1.612   3.289   1.828  1.00  0.00           C  
HETATM   54  O9  UNL     1       0.126  -4.355   1.910  1.00  0.00           O  
HETATM   55  C41 UNL     1       0.182  -5.718   1.648  1.00  0.00           C  
HETATM   56  O10 UNL     1      -0.014  -5.788   0.249  1.00  0.00           O  
HETATM   57  H1  UNL     1      10.378   1.533   1.801  1.00  0.00           H  
HETATM   58  H2  UNL     1      11.377   1.990   0.330  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.989   2.992   0.838  1.00  0.00           H  
HETATM   60  H4  UNL     1       8.305   2.321   2.030  1.00  0.00           H  
HETATM   61  H5  UNL     1       5.904   2.084   2.575  1.00  0.00           H  
HETATM   62  H6  UNL     1       3.571   0.887   1.783  1.00  0.00           H  
HETATM   63  H7  UNL     1       7.717  -0.296  -1.340  1.00  0.00           H  
HETATM   64  H8  UNL     1       5.122  -2.516  -1.689  1.00  0.00           H  
HETATM   65  H9  UNL     1       5.507  -1.127  -2.742  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.286  -2.023  -3.266  1.00  0.00           H  
HETATM   67  H11 UNL     1       3.298  -0.293  -2.746  1.00  0.00           H  
HETATM   68  H12 UNL     1       1.590  -1.856  -1.872  1.00  0.00           H  
HETATM   69  H13 UNL     1       1.820   1.034   0.288  1.00  0.00           H  
HETATM   70  H14 UNL     1       2.350   0.858  -1.366  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.011  -0.440  -1.663  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.694  -2.535  -5.344  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.275  -1.439  -5.248  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.810  -0.873  -4.542  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.962  -5.400  -2.685  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.316  -6.037  -2.454  1.00  0.00           H  
HETATM   77  H21 UNL     1      -0.597  -4.592  -3.572  1.00  0.00           H  
HETATM   78  H22 UNL     1      -0.143  -0.265   1.242  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.236  -0.735   3.443  1.00  0.00           H  
HETATM   80  H24 UNL     1       0.093  -2.464   3.256  1.00  0.00           H  
HETATM   81  H25 UNL     1      -1.777  -0.558   3.661  1.00  0.00           H  
HETATM   82  H26 UNL     1      -3.602  -1.623   3.496  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.878   1.682   3.811  1.00  0.00           H  
HETATM   84  H28 UNL     1      -4.461   1.048   3.224  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.893   2.664   3.624  1.00  0.00           H  
HETATM   86  H30 UNL     1      -6.047   3.012   2.364  1.00  0.00           H  
HETATM   87  H31 UNL     1      -7.953   3.482   0.958  1.00  0.00           H  
HETATM   88  H32 UNL     1      -7.745   3.711  -0.824  1.00  0.00           H  
HETATM   89  H33 UNL     1      -7.227   5.012   0.388  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.814   5.377  -1.776  1.00  0.00           H  
HETATM   91  H35 UNL     1      -6.312   5.305  -2.757  1.00  0.00           H  
HETATM   92  H36 UNL     1      -4.721   4.791  -3.469  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.348   1.893  -2.043  1.00  0.00           H  
HETATM   94  H38 UNL     1      -1.487   1.862  -0.253  1.00  0.00           H  
HETATM   95  H39 UNL     1      -3.290  -0.309   0.167  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.665   3.742   2.188  1.00  0.00           H  
HETATM   97  H41 UNL     1      -2.408   3.652   2.533  1.00  0.00           H  
HETATM   98  H42 UNL     1      -1.905   3.713   0.832  1.00  0.00           H  
HETATM   99  H43 UNL     1      -0.576  -6.324   2.192  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.180  -6.163   1.844  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   60
CONECT    5    6    6   61
CONECT    6    7   10
CONECT    7    8   62
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11   11
CONECT   11   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68
CONECT   15   16   33
CONECT   16   17   69   70
CONECT   17   18
CONECT   18   19   51   71
CONECT   19   20   29   29
CONECT   20   21   25   25
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   72   73   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   56
CONECT   28   29   54
CONECT   29   30
CONECT   30   31   35   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   51
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   52   83
CONECT   39   40   84   85
CONECT   40   41   41   49
CONECT   41   42   86
CONECT   42   43   44   44
CONECT   43   87   88   89
CONECT   44   45   47
CONECT   45   46
CONECT   46   90   91   92
CONECT   47   48   49   49
CONECT   48   93
CONECT   49   50
CONECT   50   51   52   94
CONECT   51   95
CONECT   52   53
CONECT   53   96   97   98
CONECT   54   55
CONECT   55   56   99  100
END

HMDB0254220
     RDKit          3D
Lurbinectedin
100109  0  0  0  0  0  0  0  0999 V2000
   10.3601    1.9425    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5038    1.1444   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    1.0249    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713    1.6995    1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442    1.5810    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.7960    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.4945    1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -0.3287    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.5839   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.1068   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.2328   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -1.4605   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.3344   -2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.7463   -1.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.8792   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    0.3219   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    0.4003   -1.1670 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7186   -2.7147   -2.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -4.1621   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3844   -4.5385   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -3.6102    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -2.3155    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.2479    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -1.5582    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.4616    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -1.6400    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -2.7984    0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -0.7972    1.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.1828    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.6972    3.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.3037    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.8465    2.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    2.2638    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665    2.8659    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    3.2916    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    3.9397    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292    3.0964   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9733    2.4876   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2114   -0.0821    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    1.8438    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    3.2890    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -4.3545    1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -5.7182    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -5.7883    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    1.5334    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773    1.9905    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    2.9916    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    2.3212    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0835    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.8872    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -0.2955   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -2.5159   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.1275   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.0233   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.2925   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8203    1.0338    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.8577   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.4398   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -2.5352   -5.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -1.4389   -5.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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 55100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,12-Dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1,.0,.0,.0,.0,]triacontane-26,1'-pyrido[3,4-b]indole]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetic acid	HMDB

Chemical Formula

C₄₁H₄₄N₄O₁₀S

Average Molecular Weight

784.88

Monoisotopic Molecular Weight

784.277814807

IUPAC Name

5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxo-2',3',4',9'-tetrahydro-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-pyrido[3,4-b]indole]-4,6,8,15(23),16(20),21-hexaen-22-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC3=C2CCNC32CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1

InChI Identifier

InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3

InChI Key

YDDMIZRDDREKEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Pyridoindole
Beta-carboline
Benzazocine
3-alkylindole
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
Dicarboxylic acid or derivatives
1,4-diazinane
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Lactone
Hemiaminal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Thioether
Secondary amine
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Alkanolamine
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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)

Source

Exogenous

Exogenous (HMDB: HMDB0254220)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	4.52	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	205.9 m³·mol⁻¹	ChemAxon
Polarizability	82.58 Å³	ChemAxon
Number of Rings	10	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]-	307.925	30932474
DeepCCS	[M+Na]+	281.846	30932474
AllCCS	[M+H]+	268.7	32859911
AllCCS	[M+H-H2O]+	268.8	32859911
AllCCS	[M+NH4]+	268.6	32859911
AllCCS	[M+Na]+	268.6	32859911
AllCCS	[M-H]-	228.1	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lurbinectedin	COC1=CC2=C(NC3=C2CCNC32CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1	6275.8	Standard polar	33892256
Lurbinectedin	COC1=CC2=C(NC3=C2CCNC32CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1	5812.3	Standard non polar	33892256
Lurbinectedin	COC1=CC2=C(NC3=C2CCNC32CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C3C(OC(C)=O)=C(C)C3=C2OCO3)C=C1	6305.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lurbinectedin 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 - Lurbinectedin 10V, Positive-QTOF	splash10-000i-0000000900-798da664764314b4be1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurbinectedin 20V, Positive-QTOF	splash10-000i-0000000900-c53bde482fa9c2e5692f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurbinectedin 40V, Positive-QTOF	splash10-0flc-0600001900-dbe9ab0ff09a1ee601bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurbinectedin 10V, Negative-QTOF	splash10-001i-0000000900-998bb121ad15b5925345	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurbinectedin 20V, Negative-QTOF	splash10-001i-0000000900-1b4a189cef990efae64f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lurbinectedin 40V, Negative-QTOF	splash10-0fv0-0010042900-c14aede9a85f509f5550	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

72390984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lurbinectedin

METLIN ID

Not Available

PubChem Compound

76511459

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 Lurbinectedin (HMDB0254220)

MOL for HMDB0254220 (Lurbinectedin)

3D MOL for HMDB0254220 (Lurbinectedin)

3D SDF for HMDB0254220 (Lurbinectedin)

3D-SDF for HMDB0254220 (Lurbinectedin)

PDB for HMDB0254220 (Lurbinectedin)

3D PDB for HMDB0254220 (Lurbinectedin)

SMILES for HMDB0254220 (Lurbinectedin)

INCHI for HMDB0254220 (Lurbinectedin)

Structure for HMDB0254220 (Lurbinectedin)

3D Structure for HMDB0254220 (Lurbinectedin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra