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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:12:38 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251695

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ecteinascidin 743

Description

5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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(9),5,7,15(23),16(20),21-hexaen-22-yl acetate 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. 5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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(9),5,7,15(23),16(20),21-hexaen-22-yl acetate is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ecteinascidin 743 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ecteinascidin 743 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


  Mrv1533004241515092D          

 54 62  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
    3.5108   -2.9617    0.0000 C   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
    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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 15 29  1  0  0  0  0
 20 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 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
 35 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  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
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  2  0  0  0  0
 13 51  1  0  0  0  0
 38 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0251695
     RDKit          3D
ecteinascidin 743
 97105  0  0  0  0  0  0  0  0999 V2000
    6.4273    1.1873   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.1860   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -1.0743   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.6443   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.5095    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.8515    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.2952   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -2.4261   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -2.9132   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -3.8675    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.2220    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.8452    2.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.0203    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.2118    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.1877   -0.7168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.9155   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    2.3147   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    3.4013   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    3.0907   -2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.9394   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.6033   -4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.0735   -2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    4.7020   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    5.7869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.8895    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    3.8194    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.5073    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.3465    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.9401    2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    1.1071    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.3891    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.9527    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.2119    1.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.0290    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.3259    3.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    0.8024    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -0.0963    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.1607    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -2.3160    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -3.3515   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -4.6017   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -3.1744   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -4.2150   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -5.2022   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.0160   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.8528   -2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.9838   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.2517   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.0556    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3177    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    1.7553   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    4.3025    2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    5.7120    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    6.0550    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    1.8103   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    1.4995   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    1.4017   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.4213   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -4.3719   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -3.8888   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -4.6026    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -4.4677    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7450    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -3.2987    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.6719    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.3330    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.1178   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9283   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    3.4692   -4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.6876   -4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.5443   -4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    5.5133   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.7837   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    5.8140   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.7361    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    1.6975    3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.0668    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.1200    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.6741    3.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    1.6445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.4781    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -0.5130    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -2.4616    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -5.2751   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -4.3834   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -5.1257    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -5.0041   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -5.1977   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -6.2036   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.5865   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.5968   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.0118   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.1823   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.5545   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.9116   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    5.9371    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    6.2834    3.5111 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
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 53 97  1  0
M  END


  Mrv1533004241515092D          

 54 62  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 14 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
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 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 50  1  0  0  0  0
 46 51  2  0  0  0  0
 13 51  1  0  0  0  0
 38 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251695

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(CCNC22CSC3C4C5N(C)C(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/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3

> <INCHI_KEY>
PKVRCIRHQMSYJX-UHFFFAOYSA-N

> <FORMULA>
C39H43N3O11S

> <MOLECULAR_WEIGHT>
761.84

> <EXACT_MASS>
761.261830391

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15869513046621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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>
2.04

> <JCHEM_LOGP>
4.065619982249195

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.058887401321646

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.260495493071566

> <JCHEM_PKA_STRONGEST_BASIC>
7.390137947193457

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.921

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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

$$$$

HMDB0251695
     RDKit          3D
ecteinascidin 743
 97105  0  0  0  0  0  0  0  0999 V2000
    6.4273    1.1873   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.1860   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -1.0743   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.6443   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.5095    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.8515    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.2952   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -2.4261   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -2.9132   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -3.8675    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.2220    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.8452    2.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.0203    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.2118    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.1877   -0.7168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.9155   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    2.3147   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    3.4013   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    3.0907   -2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.9394   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.6033   -4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.0735   -2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    4.7020   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    5.7869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.8895    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1895   -2.3160    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -3.3515   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -4.6017   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -3.1744   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -4.2150   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -5.2022   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.0160   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.8528   -2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.9838   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.2517   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.0556    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3177    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    1.7553   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    4.3025    2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    5.7120    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    6.0550    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    1.8103   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4277    1.4017   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.4213   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -4.3719   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -3.8888   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -4.6026    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -4.4677    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7450    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -3.2987    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.6719    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.3330    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.1178   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9283   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    3.4692   -4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.6876   -4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.5443   -4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    5.5133   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.7837   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    5.8140   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.7361    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    1.6975    3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.0668    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.1200    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.6741    3.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    1.6445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.4781    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -0.5130    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -2.4616    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -5.2751   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -4.3834   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -5.1257    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -5.0041   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -5.1977   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -6.2036   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.5865   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.5968   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.0118   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.1823   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.5545   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.9116   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    5.9371    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    6.2834    3.5111 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
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 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
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 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
 50 51  1  0
 26 52  1  0
 52 53  1  0
 53 54  1  0
  8  3  1  0
 31 13  1  0
 49 33  1  0
 13  5  1  0
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 54 25  1  0
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  1 55  1  0
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 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-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       6.554  -5.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.390  -6.484   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.758  -5.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.225  -4.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.763  -4.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.594  -3.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.133  -3.156   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.887  -1.716   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.718  -0.420   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.256  -0.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.349  -1.645   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.641  -0.277   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.518  -2.941   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.922  -6.017   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.929  -7.194   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.215  -4.649   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.974  -5.561   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.434  -5.570   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.183  -4.673   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.699  -3.211   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.159  -3.220   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.062  -4.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.558  -4.508   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.795  -5.846   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.287  -5.535   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.117  -4.004   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.520  -3.369   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.988  -1.902   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.950  -0.764   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.492  -1.573   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.959  -0.106   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.464   0.224   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.931   1.691   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.501  -0.915   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.529  -2.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.892  -2.115   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.043  -3.647   0.000  0.00  0.00           C+0
HETATM   54  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   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   36                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   15   20                                                  
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   10   37                                                  
CONECT   37   36                                                            
CONECT   38   33   39   51                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   13   38                                                  
CONECT   52    6   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

COMPND    HMDB0251695
HETATM    1  C1  UNL     1       6.427   1.187  -1.630  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.762  -0.186  -1.647  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.960  -1.074  -0.937  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.858  -0.644  -0.225  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.046  -1.509   0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.312  -2.852   0.515  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.428  -3.295  -0.206  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.223  -2.426  -0.907  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.336  -2.913  -1.618  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.479  -3.868   1.250  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.476  -3.222   2.141  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.746  -1.845   2.428  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.869  -1.020   1.244  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.589  -1.212   0.413  1.00  0.00           C  
HETATM   15  S1  UNL     1       1.455   0.188  -0.717  1.00  0.00           S  
HETATM   16  C12 UNL     1      -0.202   0.915  -0.715  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.210   2.315  -0.224  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.037   3.401  -1.071  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.148   3.091  -2.414  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.454   2.939  -2.855  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.773   2.603  -4.284  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.444   3.073  -2.091  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.047   4.702  -0.609  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.146   5.787  -1.602  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.236   4.889   0.729  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.411   3.819   1.592  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.398   2.507   1.114  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.580   1.346   2.001  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.726   0.940   2.688  1.00  0.00           C  
HETATM   30  O5  UNL     1       1.761   1.107   1.771  1.00  0.00           O  
HETATM   31  C24 UNL     1       2.911   0.389   1.620  1.00  0.00           C  
HETATM   32  O6  UNL     1       4.004   0.953   1.809  1.00  0.00           O  
HETATM   33  N2  UNL     1      -1.202   0.212   1.426  1.00  0.00           N  
HETATM   34  C25 UNL     1      -2.491  -0.029   2.043  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.411   0.326   3.400  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.590   0.802   1.440  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.802  -0.096   1.278  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.434  -1.161   0.310  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.189  -2.316   0.314  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.909  -3.352  -0.556  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.713  -4.602  -0.564  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.842  -3.174  -1.427  1.00  0.00           C  
HETATM   43  O8  UNL     1      -3.554  -4.215  -2.308  1.00  0.00           O  
HETATM   44  C33 UNL     1      -2.649  -5.202  -1.879  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.092  -2.016  -1.425  1.00  0.00           C  
HETATM   46  O9  UNL     1      -2.027  -1.853  -2.301  1.00  0.00           O  
HETATM   47  C35 UNL     1      -3.373  -0.984  -0.554  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.547   0.252  -0.575  1.00  0.00           C  
HETATM   49  C37 UNL     1      -1.193   0.056   0.028  1.00  0.00           C  
HETATM   50  N3  UNL     1      -3.215   1.318   0.147  1.00  0.00           N  
HETATM   51  C38 UNL     1      -4.357   1.755  -0.627  1.00  0.00           C  
HETATM   52  O10 UNL     1      -0.578   4.302   2.875  1.00  0.00           O  
HETATM   53  C39 UNL     1      -0.816   5.712   2.771  1.00  0.00           C  
HETATM   54  O11 UNL     1      -0.294   6.055   1.478  1.00  0.00           O  
HETATM   55  H1  UNL     1       7.225   1.810  -2.087  1.00  0.00           H  
HETATM   56  H2  UNL     1       6.417   1.500  -0.544  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.428   1.402  -2.015  1.00  0.00           H  
HETATM   58  H4  UNL     1       4.679   0.421  -0.281  1.00  0.00           H  
HETATM   59  H5  UNL     1       5.627  -4.372  -0.176  1.00  0.00           H  
HETATM   60  H6  UNL     1       7.562  -3.889  -1.622  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.031  -4.603   0.532  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.184  -4.468   1.876  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.361  -3.745   3.113  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.470  -3.299   1.648  1.00  0.00           H  
HETATM   65  H11 UNL     1       3.470  -1.672   3.130  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.724  -1.333   1.090  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.745  -2.118  -0.204  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.530   0.928  -1.775  1.00  0.00           H  
HETATM   69  H15 UNL     1       2.395   3.469  -4.653  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.392   1.688  -4.354  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.860   2.544  -4.901  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.999   5.513  -2.250  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.217   6.784  -1.156  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.756   5.814  -2.278  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.228   1.736   2.847  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.889   1.697   3.516  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.607  -0.067   3.100  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.744  -1.120   2.048  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.277   0.674   3.734  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.909   1.645   2.091  1.00  0.00           H  
HETATM   81  H27 UNL     1      -5.686   0.478   0.960  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.024  -0.513   2.279  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.028  -2.462   0.994  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.324  -5.275  -1.334  1.00  0.00           H  
HETATM   85  H31 UNL     1      -6.795  -4.383  -0.769  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.652  -5.126   0.400  1.00  0.00           H  
HETATM   87  H33 UNL     1      -2.255  -5.004  -0.864  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.767  -5.198  -2.556  1.00  0.00           H  
HETATM   89  H35 UNL     1      -3.126  -6.204  -1.852  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.795  -2.587  -2.949  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.425   0.597  -1.632  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.898  -1.012  -0.198  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.958   2.182  -1.576  1.00  0.00           H  
HETATM   94  H40 UNL     1      -4.912   2.555  -0.116  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.015   0.912  -0.917  1.00  0.00           H  
HETATM   96  H42 UNL     1      -1.890   5.937   2.842  1.00  0.00           H  
HETATM   97  H43 UNL     1      -0.220   6.283   3.511  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   58
CONECT    5    6    6   13
CONECT    6    7   10
CONECT    7    8    8   59
CONECT    8    9
CONECT    9   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65
CONECT   13   14   31
CONECT   14   15   66   67
CONECT   15   16
CONECT   16   17   49   68
CONECT   17   18   27   27
CONECT   18   19   23   23
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   69   70   71
CONECT   23   24   25
CONECT   24   72   73   74
CONECT   25   26   26   54
CONECT   26   27   52
CONECT   27   28
CONECT   28   29   33   75
CONECT   29   30   76   77
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   49
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   50   80
CONECT   37   38   81   82
CONECT   38   39   39   47
CONECT   39   40   83
CONECT   40   41   42   42
CONECT   41   84   85   86
CONECT   42   43   45
CONECT   43   44
CONECT   44   87   88   89
CONECT   45   46   47   47
CONECT   46   90
CONECT   47   48
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51
CONECT   51   93   94   95
CONECT   52   53
CONECT   53   54   96   97
END

HMDB0251695
     RDKit          3D
ecteinascidin 743
 97105  0  0  0  0  0  0  0  0999 V2000
    6.4273    1.1873   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.1860   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -1.0743   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.6443   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.5095    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.8515    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.2952   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -2.4261   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -2.9132   -1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -3.8675    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.2220    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.8452    2.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.0203    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.2118    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.1877   -0.7168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.9155   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    2.3147   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    3.4013   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    3.0907   -2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.9394   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.6033   -4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.0735   -2.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    4.7020   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    5.7869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.8895    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    3.8194    1.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    2.5073    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.3465    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.9401    2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    1.1071    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.3891    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.9527    1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.2119    1.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.0290    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.3259    3.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    0.8024    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -0.0963    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -1.1607    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -2.3160    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -3.3515   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -4.6017   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -3.1744   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -4.2150   -2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -5.2022   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.0160   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.8528   -2.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -0.9838   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.2517   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.0556    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.3177    0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    1.7553   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    4.3025    2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    5.7120    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939    6.0550    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    1.8103   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    1.4995   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    1.4017   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.4213   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -4.3719   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -3.8888   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -4.6026    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -4.4677    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7450    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -3.2987    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.6719    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -1.3330    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.1178   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9283   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    3.4692   -4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.6876   -4.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.5443   -4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    5.5133   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    6.7837   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    5.8140   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.7361    2.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    1.6975    3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.0668    3.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.1200    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.6741    3.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    1.6445    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    0.4781    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -0.5130    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0276   -2.4616    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -5.2751   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -4.3834   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -5.1257    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -5.0041   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -5.1977   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -6.2036   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -2.5865   -2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    0.5968   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -1.0118   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    2.1823   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    2.5545   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.9116   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    5.9371    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    6.2834    3.5111 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
 50 51  1  0
 26 52  1  0
 52 53  1  0
 53 54  1  0
  8  3  1  0
 31 13  1  0
 49 33  1  0
 13  5  1  0
 49 16  1  0
 27 17  2  0
 50 36  1  0
 54 25  1  0
 47 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 46 90  1  0
 48 91  1  0
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6',12-Trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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
Yondelis	MeSH
Trabectedin	MeSH

Chemical Formula

C₃₉H₄₃N₃O₁₁S

Average Molecular Weight

761.84

Monoisotopic Molecular Weight

761.261830391

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCNC22CSC3C4C5N(C)C(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/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3

InChI Key

PKVRCIRHQMSYJX-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
Alkyl aryl ether
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Piperazine
1,4-diazinane
Hemiaminal
Lactone
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Acetal
Alkanolamine
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Ether
Dialkylthioether
Thioether
Polyol
Secondary amine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	2.04	ALOGPS
logP	4.07	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	7.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	196.92 m³·mol⁻¹	ChemAxon
Polarizability	78.16 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]-	283.994	30932474
DeepCCS	[M+Na]+	258.549	30932474
AllCCS	[M+H]+	262.3	32859911
AllCCS	[M+H-H2O]+	262.2	32859911
AllCCS	[M+NH4]+	262.3	32859911
AllCCS	[M+Na]+	262.3	32859911
AllCCS	[M-H]-	230.3	32859911
AllCCS	[M+Na-2H]-	233.0	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ecteinascidin 743	COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	6082.6	Standard polar	33892256
ecteinascidin 743	COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	5576.5	Standard non polar	33892256
ecteinascidin 743	COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O	5934.0	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 - Ecteinascidin 743 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ecteinascidin 743 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 743 10V, Positive-QTOF	splash10-03di-0000000900-cf19b0cf6f95b02564a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 743 20V, Positive-QTOF	splash10-03di-0000000900-cc1bed1a8a5c6d1c5bc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 743 40V, Positive-QTOF	splash10-008c-0200008900-0d12bde8ba7cd82ad261	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 743 10V, Negative-QTOF	splash10-03di-0000000900-67a65f7d86c7e45d62d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 743 20V, Negative-QTOF	splash10-03di-0200010900-b585cd2f5ca6cc52e9cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ecteinascidin 743 40V, Negative-QTOF	splash10-02al-0720086900-01670b2fafd4c35facda	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

3199

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 743 (HMDB0251695)

MOL for HMDB0251695 (Ecteinascidin 743)

3D MOL for HMDB0251695 (Ecteinascidin 743)

3D SDF for HMDB0251695 (Ecteinascidin 743)

3D-SDF for HMDB0251695 (Ecteinascidin 743)

PDB for HMDB0251695 (Ecteinascidin 743)

3D PDB for HMDB0251695 (Ecteinascidin 743)

SMILES for HMDB0251695 (Ecteinascidin 743)

INCHI for HMDB0251695 (Ecteinascidin 743)

Structure for HMDB0251695 (Ecteinascidin 743)

3D Structure for HMDB0251695 (Ecteinascidin 743)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra