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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:23:21 UTC

Update Date

2021-09-24 01:23:21 UTC

HMDB ID

HMDB0303370

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclosquamosin E

Description

1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one.

Structure

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


  Mrv0541 04121514232D          

 72 76  0  0  0  0            999 V2000
   12.8322   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464   -1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5679   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1392   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -0.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719    0.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443    1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592    2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    0.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -1.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -3.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485   -4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -6.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -6.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -6.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -3.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893   -4.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938   -5.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8234   -5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -6.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516   -7.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368   -7.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -8.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -6.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131   -5.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5997   -3.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095   -3.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   -4.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7605   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0293   -4.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819   -2.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107   -2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7823    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2630    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  2  0  0  0  0
  9 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END

HMDB0303370
     RDKit          3D
Cyclosquamosin E
137141  0  0  0  0  0  0  0  0999 V2000
   -7.9137    2.4012   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.7431    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318    2.7796    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    1.1396    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.4698    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.1369    0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.3121   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -1.2764   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -2.5124   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672   -3.2158   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.2238   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -4.3948   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -3.3849    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -4.6615    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -5.5866    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -5.0809   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -6.0624   -0.8601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -6.0481   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -7.1326   -1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -4.7782   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -3.9859   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -4.1201    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -4.1997    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -4.1708   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -5.3575   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -5.8179   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -5.6197    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.2611    1.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.1184    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -3.3815    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.7202    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.9861    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -1.5780    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.4740    3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281   -3.0163    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -2.6521    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451   -3.1841    2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5576   -0.8084    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5874    0.6168   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.8083   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8389   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9649   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    4.1285   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0986    1.7954   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.2309   -1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9886    4.1072   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    5.4410   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    5.8084    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    7.0780    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    8.0320    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    9.3057    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    7.6602   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    6.3832   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    3.0156    0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.3498    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    3.8563    2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    3.1567    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    4.5113    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    5.4256    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    2.6879    1.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.3919    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.9204    3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    3.2263   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.8362    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2860    1.6567   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7228    0.9610    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.4035    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789    3.1415    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    3.6894    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121514232D          

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> <DATABASE_ID>
HMDB0303370

> <DATABASE_NAME>
hmdb

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CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)

> <INCHI_KEY>
UJEMFVIJLNQIEH-UHFFFAOYSA-N

> <FORMULA>
C50H65N9O13

> <MOLECULAR_WEIGHT>
1000.12

> <EXACT_MASS>
999.470183189

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.10419621100664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.5405553340000009

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500941428428327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.024818151474847

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759226

> <JCHEM_POLAR_SURFACE_AREA>
334.0299999999999

> <JCHEM_REFRACTIVITY>
258.39050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303370
     RDKit          3D
Cyclosquamosin E
137141  0  0  0  0  0  0  0  0999 V2000
   -7.9137    2.4012   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.7431    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318    2.7796    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    1.1396    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.4698    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.1369    0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.3121   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -1.2764   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -2.5124   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672   -3.2158   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.2238   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -4.3948   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -3.3849    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -4.6615    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -5.5866    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -5.0809   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -6.0624   -0.8601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -6.0481   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -7.1326   -1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -4.7782   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -3.9859   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -4.1201    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -4.1997    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -4.1708   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -5.3575   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -5.8179   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -5.6197    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.2611    1.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.1184    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -3.3815    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.7202    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.9861    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -1.5780    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.4740    3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281   -3.0163    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -2.6521    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451   -3.1841    2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -1.7692    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.2365    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.0580    1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.3707    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.8084    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.7912   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.6168   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.8083   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8389   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9649   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    4.1285   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    5.2608   -3.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    3.1339   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.9861   -3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.0897   -1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7954   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.2309   -1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    3.1399   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.1072   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    5.4410   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    5.8084    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    7.0780    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    8.0320    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    9.3057    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    7.6602   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    6.3832   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    3.0156    0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.3498    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    3.8563    2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    3.1567    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    4.5113    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    5.4256    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    2.6879    1.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.3919    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.9204    3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    3.2263   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.8362    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2860    1.6567   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7228    0.9610    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.4035    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789    3.1415    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    3.6894    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    1.9995   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.4437   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -0.3433    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.2779    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1442    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -3.5489   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -2.7430   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804   -1.9037   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856   -1.3835   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -5.3351   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.1238   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -4.5767    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -2.9978    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -4.2461   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -5.6293   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -6.8174   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -4.1975   -2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -4.9811   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -3.2434   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -3.2626   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -5.1011   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -6.1963   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -6.8554   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -5.0924   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -6.3560    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -5.6507    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.8236    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -1.0701    3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.0863    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -2.7837    4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -3.7317    3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   -4.0310    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -1.5041    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.5357    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -1.1410    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.7097    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.2451   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    0.4002   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    2.6799    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    4.7350   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    6.0109   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    3.2595   -4.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    1.2169   -3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.7256   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9892    3.7520   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    4.2247   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51122  1  0
 52123  1  0
 55124  1  0
 56125  1  0
 56126  1  0
 58127  1  0
 59128  1  0
 61129  1  0
 62130  1  0
 63131  1  0
 64132  1  0
 67133  1  0
 68134  1  0
 68135  1  0
 69136  1  0
 70137  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      23.953  -3.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.980  -2.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.327  -1.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.660  -1.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.313  -2.159   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.993  -1.366   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.545   0.072   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.066   0.313   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.575   1.268   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.054   1.027   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.553   2.483   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.563   3.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.041   2.777   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.031   1.614   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.711   2.407   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.737   3.947   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.364   1.661   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.337   0.121   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.816  -0.120   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.847   1.076   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.264  -1.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.827  -2.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.908  -3.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.828  -4.092   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.234  -2.755   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.224  -3.917   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.828  -4.568   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.725  -5.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.715  -6.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.203  -6.242   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.193  -7.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.681  -7.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.180  -5.655   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.668  -5.361   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.190  -4.492   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.702  -4.786   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.237  -5.667   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.210  -7.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.864  -7.953   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.531  -8.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.504  -9.539   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.157 -10.286   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.130 -11.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.784 -12.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.464 -11.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.117 -12.527   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.490 -10.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.837  -9.493   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.877  -7.253   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      15.847  -8.449   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.295  -9.887   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.368  -8.208   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.337  -9.405   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.785 -10.843   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.755 -12.039   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.203 -13.477   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.682 -13.718   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.130 -15.156   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.713 -12.522   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.264 -11.084   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      17.919  -6.770   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      19.431  -7.064   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.933  -8.520   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      20.441  -5.902   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.953  -6.195   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      22.455  -7.651   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      19.940  -4.446   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      21.286  -3.699   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      22.607  -4.492   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      20.127   2.706   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.158   3.903   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.648   2.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   70                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   28   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   40   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   52   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
CONECT   70    9   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

COMPND    HMDB0303370
HETATM    1  C1  UNL     1      -7.914   2.401  -0.461  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.050   1.743   0.626  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.832   2.780   1.670  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.822   1.140   0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.897   0.470   0.981  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.753  -0.137   0.275  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.915  -1.312  -0.542  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.372  -1.276  -1.688  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.666  -2.512  -0.101  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.367  -3.216  -1.240  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.351  -2.224  -1.868  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.140  -4.395  -0.690  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.803  -3.385   0.645  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.360  -4.662   0.293  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.402  -5.587   1.176  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.829  -5.081  -1.030  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.780  -6.062  -0.860  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.570  -6.048  -1.590  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.026  -7.133  -1.956  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.111  -4.778  -1.954  1.00  0.00           C  
HETATM   21  N4  UNL     1       0.251  -3.986  -0.754  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.277  -4.120   0.206  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.903  -4.200   1.431  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.717  -4.171  -0.137  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.125  -5.358  -0.942  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.430  -5.818  -0.274  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.034  -5.620   1.192  1.00  0.00           C  
HETATM   28  N5  UNL     1       3.474  -4.261   1.124  1.00  0.00           N  
HETATM   29  C20 UNL     1       3.516  -3.118   1.987  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.444  -3.381   3.242  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.631  -1.720   1.502  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.612  -0.986   2.382  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.969  -1.578   2.339  1.00  0.00           C  
HETATM   34  C24 UNL     1       6.466  -2.474   3.253  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.728  -3.016   3.181  1.00  0.00           C  
HETATM   36  C26 UNL     1       8.552  -2.652   2.144  1.00  0.00           C  
HETATM   37  O6  UNL     1       9.845  -3.184   2.039  1.00  0.00           O  
HETATM   38  C27 UNL     1       8.103  -1.769   1.218  1.00  0.00           C  
HETATM   39  C28 UNL     1       6.845  -1.236   1.299  1.00  0.00           C  
HETATM   40  N6  UNL     1       2.340  -1.058   1.483  1.00  0.00           N  
HETATM   41  C29 UNL     1       1.720  -0.371   0.433  1.00  0.00           C  
HETATM   42  O7  UNL     1       0.558  -0.808   0.092  1.00  0.00           O  
HETATM   43  C30 UNL     1       2.226   0.791  -0.329  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.587   0.617  -0.915  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.066   1.808  -1.664  1.00  0.00           C  
HETATM   46  C33 UNL     1       4.712   2.839  -0.962  1.00  0.00           C  
HETATM   47  C34 UNL     1       5.196   3.965  -1.585  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.063   4.128  -2.944  1.00  0.00           C  
HETATM   49  O8  UNL     1       5.543   5.261  -3.608  1.00  0.00           O  
HETATM   50  C36 UNL     1       4.434   3.134  -3.656  1.00  0.00           C  
HETATM   51  C37 UNL     1       3.941   1.986  -3.021  1.00  0.00           C  
HETATM   52  N7  UNL     1       1.312   1.090  -1.410  1.00  0.00           N  
HETATM   53  C38 UNL     1       0.099   1.795  -1.327  1.00  0.00           C  
HETATM   54  O9  UNL     1      -0.961   1.231  -1.794  1.00  0.00           O  
HETATM   55  C39 UNL     1      -0.121   3.140  -0.755  1.00  0.00           C  
HETATM   56  C40 UNL     1       0.989   4.107  -1.070  1.00  0.00           C  
HETATM   57  C41 UNL     1       0.767   5.441  -0.496  1.00  0.00           C  
HETATM   58  C42 UNL     1       1.205   5.808   0.761  1.00  0.00           C  
HETATM   59  C43 UNL     1       0.969   7.078   1.237  1.00  0.00           C  
HETATM   60  C44 UNL     1       0.288   8.032   0.479  1.00  0.00           C  
HETATM   61  O10 UNL     1       0.075   9.306   1.005  1.00  0.00           O  
HETATM   62  C45 UNL     1      -0.145   7.660  -0.769  1.00  0.00           C  
HETATM   63  C46 UNL     1       0.093   6.383  -1.246  1.00  0.00           C  
HETATM   64  N8  UNL     1      -0.392   3.016   0.646  1.00  0.00           N  
HETATM   65  C47 UNL     1      -1.609   3.350   1.273  1.00  0.00           C  
HETATM   66  O11 UNL     1      -1.550   3.856   2.439  1.00  0.00           O  
HETATM   67  C48 UNL     1      -2.958   3.157   0.680  1.00  0.00           C  
HETATM   68  C49 UNL     1      -3.529   4.511   0.222  1.00  0.00           C  
HETATM   69  O12 UNL     1      -3.555   5.426   1.247  1.00  0.00           O  
HETATM   70  N9  UNL     1      -3.816   2.688   1.740  1.00  0.00           N  
HETATM   71  C50 UNL     1      -4.280   1.392   1.973  1.00  0.00           C  
HETATM   72  O13 UNL     1      -4.176   0.920   3.161  1.00  0.00           O  
HETATM   73  H1  UNL     1      -7.365   3.226  -0.954  1.00  0.00           H  
HETATM   74  H2  UNL     1      -8.792   2.836   0.050  1.00  0.00           H  
HETATM   75  H3  UNL     1      -8.286   1.657  -1.188  1.00  0.00           H  
HETATM   76  H4  UNL     1      -7.723   0.961   1.065  1.00  0.00           H  
HETATM   77  H5  UNL     1      -6.416   2.404   2.630  1.00  0.00           H  
HETATM   78  H6  UNL     1      -7.879   3.142   1.960  1.00  0.00           H  
HETATM   79  H7  UNL     1      -6.341   3.689   1.296  1.00  0.00           H  
HETATM   80  H8  UNL     1      -5.251   2.000  -0.431  1.00  0.00           H  
HETATM   81  H9  UNL     1      -6.128   0.444  -0.797  1.00  0.00           H  
HETATM   82  H10 UNL     1      -5.457  -0.343   1.464  1.00  0.00           H  
HETATM   83  H11 UNL     1      -2.805   0.278   0.363  1.00  0.00           H  
HETATM   84  H12 UNL     1      -5.499  -2.144   0.562  1.00  0.00           H  
HETATM   85  H13 UNL     1      -4.717  -3.549  -2.046  1.00  0.00           H  
HETATM   86  H14 UNL     1      -6.839  -2.743  -2.731  1.00  0.00           H  
HETATM   87  H15 UNL     1      -7.080  -1.904  -1.100  1.00  0.00           H  
HETATM   88  H16 UNL     1      -5.786  -1.383  -2.323  1.00  0.00           H  
HETATM   89  H17 UNL     1      -5.966  -5.335  -1.215  1.00  0.00           H  
HETATM   90  H18 UNL     1      -7.221  -4.124  -0.676  1.00  0.00           H  
HETATM   91  H19 UNL     1      -5.830  -4.577   0.381  1.00  0.00           H  
HETATM   92  H20 UNL     1      -3.468  -2.998   1.578  1.00  0.00           H  
HETATM   93  H21 UNL     1      -2.416  -4.246  -1.611  1.00  0.00           H  
HETATM   94  H22 UNL     1      -3.629  -5.629  -1.615  1.00  0.00           H  
HETATM   95  H23 UNL     1      -1.938  -6.817  -0.161  1.00  0.00           H  
HETATM   96  H24 UNL     1      -0.474  -4.198  -2.699  1.00  0.00           H  
HETATM   97  H25 UNL     1       1.089  -4.981  -2.434  1.00  0.00           H  
HETATM   98  H26 UNL     1      -0.498  -3.243  -0.594  1.00  0.00           H  
HETATM   99  H27 UNL     1       3.025  -3.263  -0.698  1.00  0.00           H  
HETATM  100  H28 UNL     1       3.426  -5.101  -1.979  1.00  0.00           H  
HETATM  101  H29 UNL     1       2.433  -6.196  -0.865  1.00  0.00           H  
HETATM  102  H30 UNL     1       4.669  -6.855  -0.516  1.00  0.00           H  
HETATM  103  H31 UNL     1       5.199  -5.092  -0.572  1.00  0.00           H  
HETATM  104  H32 UNL     1       3.265  -6.356   1.461  1.00  0.00           H  
HETATM  105  H33 UNL     1       4.938  -5.651   1.820  1.00  0.00           H  
HETATM  106  H34 UNL     1       4.057  -1.824   0.473  1.00  0.00           H  
HETATM  107  H35 UNL     1       4.280  -1.070   3.460  1.00  0.00           H  
HETATM  108  H36 UNL     1       4.728   0.086   2.138  1.00  0.00           H  
HETATM  109  H37 UNL     1       5.860  -2.784   4.102  1.00  0.00           H  
HETATM  110  H38 UNL     1       8.092  -3.732   3.929  1.00  0.00           H  
HETATM  111  H39 UNL     1      10.034  -4.031   1.533  1.00  0.00           H  
HETATM  112  H40 UNL     1       8.793  -1.504   0.405  1.00  0.00           H  
HETATM  113  H41 UNL     1       6.515  -0.536   0.549  1.00  0.00           H  
HETATM  114  H42 UNL     1       1.835  -1.141   2.427  1.00  0.00           H  
HETATM  115  H43 UNL     1       2.279   1.710   0.305  1.00  0.00           H  
HETATM  116  H44 UNL     1       3.588  -0.245  -1.638  1.00  0.00           H  
HETATM  117  H45 UNL     1       4.390   0.400  -0.185  1.00  0.00           H  
HETATM  118  H46 UNL     1       4.803   2.680   0.113  1.00  0.00           H  
HETATM  119  H47 UNL     1       5.686   4.735  -1.014  1.00  0.00           H  
HETATM  120  H48 UNL     1       6.004   6.011  -3.154  1.00  0.00           H  
HETATM  121  H49 UNL     1       4.328   3.260  -4.723  1.00  0.00           H  
HETATM  122  H50 UNL     1       3.460   1.217  -3.618  1.00  0.00           H  
HETATM  123  H51 UNL     1       1.574   0.726  -2.362  1.00  0.00           H  
HETATM  124  H52 UNL     1      -1.041   3.606  -1.226  1.00  0.00           H  
HETATM  125  H53 UNL     1       1.989   3.752  -0.843  1.00  0.00           H  
HETATM  126  H54 UNL     1       0.966   4.225  -2.195  1.00  0.00           H  
HETATM  127  H55 UNL     1       1.729   5.069   1.342  1.00  0.00           H  
HETATM  128  H56 UNL     1       1.316   7.365   2.233  1.00  0.00           H  
HETATM  129  H57 UNL     1       0.814   9.999   0.810  1.00  0.00           H  
HETATM  130  H58 UNL     1      -0.683   8.387  -1.388  1.00  0.00           H  
HETATM  131  H59 UNL     1      -0.284   6.172  -2.247  1.00  0.00           H  
HETATM  132  H60 UNL     1       0.362   2.650   1.281  1.00  0.00           H  
HETATM  133  H61 UNL     1      -2.939   2.546  -0.220  1.00  0.00           H  
HETATM  134  H62 UNL     1      -4.549   4.294  -0.147  1.00  0.00           H  
HETATM  135  H63 UNL     1      -2.977   4.893  -0.673  1.00  0.00           H  
HETATM  136  H64 UNL     1      -4.407   5.964   1.227  1.00  0.00           H  
HETATM  137  H65 UNL     1      -4.119   3.455   2.423  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    4   76
CONECT    3   77   78   79
CONECT    4    5   80   81
CONECT    5    6   71   82
CONECT    6    7   83
CONECT    7    8    8    9
CONECT    9   10   13   84
CONECT   10   11   12   85
CONECT   11   86   87   88
CONECT   12   89   90   91
CONECT   13   14   92
CONECT   14   15   15   16
CONECT   16   17   93   94
CONECT   17   18   95
CONECT   18   19   19   20
CONECT   20   21   96   97
CONECT   21   22   98
CONECT   22   23   23   24
CONECT   24   25   28   99
CONECT   25   26  100  101
CONECT   26   27  102  103
CONECT   27   28  104  105
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   40  106
CONECT   32   33  107  108
CONECT   33   34   34   39
CONECT   34   35  109
CONECT   35   36   36  110
CONECT   36   37   38
CONECT   37  111
CONECT   38   39   39  112
CONECT   39  113
CONECT   40   41  114
CONECT   41   42   42   43
CONECT   43   44   52  115
CONECT   44   45  116  117
CONECT   45   46   46   51
CONECT   46   47  118
CONECT   47   48   48  119
CONECT   48   49   50
CONECT   49  120
CONECT   50   51   51  121
CONECT   51  122
CONECT   52   53  123
CONECT   53   54   54   55
CONECT   55   56   64  124
CONECT   56   57  125  126
CONECT   57   58   58   63
CONECT   58   59  127
CONECT   59   60   60  128
CONECT   60   61   62
CONECT   61  129
CONECT   62   63   63  130
CONECT   63  131
CONECT   64   65  132
CONECT   65   66   66   67
CONECT   67   68   70  133
CONECT   68   69  134  135
CONECT   69  136
CONECT   70   71  137
CONECT   71   72   72
END

HMDB0303370
     RDKit          3D
Cyclosquamosin E
137141  0  0  0  0  0  0  0  0999 V2000
   -7.9137    2.4012   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.7431    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318    2.7796    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    1.1396    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.4698    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.1369    0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152   -1.3121   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -1.2764   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -2.5124   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672   -3.2158   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -2.2238   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -4.3948   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -3.3849    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -4.6615    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -5.5866    1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292   -5.0809   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -6.0624   -0.8601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -6.0481   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -7.1326   -1.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -4.7782   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -3.9859   -0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -4.1201    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -4.1997    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -4.1708   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -5.3575   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -5.8179   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -5.6197    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -4.2611    1.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -3.1184    1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -3.3815    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.7202    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.9861    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -1.5780    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.4740    3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281   -3.0163    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -2.6521    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451   -3.1841    2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -1.7692    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -1.2365    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.0580    1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.3707    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.8084    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.7912   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.6168   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.8083   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    2.8389   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9649   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    4.1285   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    5.2608   -3.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    3.1339   -3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.9861   -3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.0897   -1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.7954   -1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    1.2309   -1.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    3.1399   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.1072   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    5.4410   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    5.8084    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    7.0780    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    8.0320    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    9.3057    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    7.6602   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    6.3832   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    3.0156    0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.3498    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    3.8563    2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    3.1567    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    4.5113    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    5.4256    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    2.6879    1.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.3919    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.9204    3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653    3.2263   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    2.8362    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2860    1.6567   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7228    0.9610    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158    2.4035    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789    3.1415    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409    3.6894    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    1.9995   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    0.4437   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -0.3433    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.2779    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.1442    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -3.5489   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -2.7430   -2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804   -1.9037   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856   -1.3835   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -5.3351   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -4.1238   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -4.5767    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -2.9978    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -4.2461   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -5.6293   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -6.8174   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -4.1975   -2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -4.9811   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977   -3.2434   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -3.2626   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -5.1011   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -6.1963   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694   -6.8554   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -5.0924   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -6.3560    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -5.6507    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.8236    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -1.0701    3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.0863    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -2.7837    4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -3.7317    3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   -4.0310    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -1.5041    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.5357    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -1.1410    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.7097    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.2451   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    0.4002   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    2.6799    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    4.7350   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    6.0109   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    3.2595   -4.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    1.2169   -3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.7256   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    3.6063   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.7520   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    4.2247   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    5.0687    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    7.3655    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    9.9994    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    8.3873   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    6.1725   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    2.6504    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    2.5458   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    4.2935   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    4.8932   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    5.9643    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    3.4552    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₀H₆₅N₉O₁₃

Average Molecular Weight

1000.12

Monoisotopic Molecular Weight

999.470183189

IUPAC Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

Traditional Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C

InChI Identifier

InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)

InChI Key

UJEMFVIJLNQIEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303370)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	-0.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	334.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	258.39 m³·mol⁻¹	ChemAxon
Polarizability	99.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	305.786	32859911
AllCCS	[M+H-H2O]+	306.338	32859911
AllCCS	[M+Na]+	305.065	32859911
AllCCS	[M+NH4]+	305.232	32859911
AllCCS	[M-H]-	253.368	32859911
AllCCS	[M+Na-2H]-	258.879	32859911
AllCCS	[M+HCOO]-	264.906	32859911
DeepCCS	[M+H]+	312.252	30932474
DeepCCS	[M-H]-	310.529	30932474
DeepCCS	[M-2H]-	344.561	30932474
DeepCCS	[M+Na]+	318.581	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.6148 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4139.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	146.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	136.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	140.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	432.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	827.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	232.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1243.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	651.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2672.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	122.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	173.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 10V, Negative-QTOF	splash10-0fry-1000000049-f12de3d7291ba12b0ed0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 20V, Negative-QTOF	splash10-000x-8261009287-a569896e0a78b78618a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 40V, Negative-QTOF	splash10-06xx-9442011271-5835049078921fa9d029	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 10V, Positive-QTOF	splash10-0udi-9000000001-444e0743847b4f458556	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 20V, Positive-QTOF	splash10-0ue9-9100000027-01b457a19d851029479b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 40V, Positive-QTOF	splash10-0596-6400000009-da458087457bc9160c16	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 10V, Negative-QTOF	splash10-0002-0000000009-b3c8cdb8e392ecc3b164	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 20V, Negative-QTOF	splash10-0005-0000000297-e26ce24fee90c1f55548	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclosquamosin E 40V, Negative-QTOF	splash10-000t-2100000492-3ef25bff0fc6716ab111	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012182

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

73194488

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

Not Available

Showing metabocard for Cyclosquamosin E (HMDB0303370)

MOL for HMDB0303370 (Cyclosquamosin E)

3D MOL for HMDB0303370 (Cyclosquamosin E)

3D SDF for HMDB0303370 (Cyclosquamosin E)

3D-SDF for HMDB0303370 (Cyclosquamosin E)

PDB for HMDB0303370 (Cyclosquamosin E)

3D PDB for HMDB0303370 (Cyclosquamosin E)

SMILES for HMDB0303370 (Cyclosquamosin E)

INCHI for HMDB0303370 (Cyclosquamosin E)

Structure for HMDB0303370 (Cyclosquamosin E)

3D Structure for HMDB0303370 (Cyclosquamosin E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra