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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014551

Secondary Accession Numbers

HMDB14551

Metabolite Identification

Common Name

Ardeparin

Description

Ardeparin, marketed under the US trade name Normiflo, is a low molecular weight heparin (LMWH) anticoagulant used for the prevention of postoperative venous thrombosis. Ardeparin is derived via peroxide degradation of heparin extracted from porcine intestinal mucosa. Its molecular weight ranges from 2000 to 15,000 with an average molecular weight of 5500 to 6500. Normiflo was withdrawn from the US market in March 2000.

Structure

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

772
  Mrv0541 02231214392D          

 70 73  0  0  1  0            999 V2000
    5.2224    2.7597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3674   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1924   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  2  0  0  0  0
  1 27  2  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  2  0  0  0  0
  2 30  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  3 33  2  0  0  0  0
  3 34  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  4 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  2  0  0  0  0
  5 42  2  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 48  1  0  0  0  0
  7 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 56  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 53  1  0  0  0  0
 10 55  1  0  0  0  0
 11 46  1  0  0  0  0
 12 58  1  0  0  0  0
 12 63  1  0  0  0  0
 13 56  1  0  0  0  0
 13 65  1  0  0  0  0
 14 52  1  0  0  0  0
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 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 67  1  0  0  0  0
 23 66  1  0  0  0  0
 25 66  2  0  0  0  0
 32 68  1  0  0  0  0
 35 68  2  0  0  0  0
 37 69  2  0  0  0  0
 43 45  1  0  0  0  0
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 44 69  1  0  0  0  0
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 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

HMDB0257589
     RDKit          3D
Heparin sodium salt, from porcine intestinal mucosa
112115  0  0  0  0  0  0  0  0999 V2000
    7.4656   -0.3564   -5.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -1.0260   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -2.1811   -4.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.4243   -3.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647   -1.0749   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -0.3439   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775    0.4814   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.3143    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.8435   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.6473    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    2.6495    1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    3.5462    2.6221 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7430    2.8622    3.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    3.5245    3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    5.0991    2.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.2049   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.5678    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -0.4652    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.5994    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.8237    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    2.1475    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    2.7501    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8218    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.2545    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    0.0148    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.0629    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    1.3075    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.5505    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    2.9744    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    3.1346   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    0.5877    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    0.8685   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.1799   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    2.4143   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.7776    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764    3.3977   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295    3.7768    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    3.5655   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0781    1.7370    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4228    2.0780    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0954    0.3403    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747   -0.5427    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905    0.1709   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    0.5941   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -0.6293   -2.5925 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.9785   -0.2421   -3.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2444   -0.7809   -3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107   -2.0412   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.7792    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.7926   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -2.5404   -1.6000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5031   -2.9908   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -3.7981   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -1.5127   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -1.0540    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.2714    2.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.8928    3.0184 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1526   -3.8951    1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -3.1025    3.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -3.1529    4.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -1.5252    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -2.6546    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.6745    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.8653    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.8851    1.6415 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1467   -3.7135    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -5.3418    1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -3.5722    2.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -1.4433   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -2.2100    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.9729   -6.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.0309   -5.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.5855   -5.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.5156   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -2.0632   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -1.1113   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971    0.1529   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.5677   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    2.0725    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.9581    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    5.3880    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    0.1358   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1595   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.7903   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.4892    2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3760    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.0992    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7753    3.2364    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68110  1  0
 69111  1  0
 70112  1  0
M  END

772
  Mrv0541 02231214392D          

 70 73  0  0  1  0            999 V2000
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 65 68  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

> <INCHI_KEY>
HTTJABKRGRZYRN-UHFFFAOYSA-N

> <FORMULA>
C26H42N2O37S5

> <MOLECULAR_WEIGHT>
1134.928

> <EXACT_MASS>
1134.006993818

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37121931259014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-8.346764036666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
-2.366429813085472

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7919991556295782

> <JCHEM_POLAR_SURFACE_AREA>
610.4900000000001

> <JCHEM_REFRACTIVITY>
195.90819999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enoxaparin sodium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257589
     RDKit          3D
Heparin sodium salt, from porcine intestinal mucosa
112115  0  0  0  0  0  0  0  0999 V2000
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    8.2690   -2.1811   -4.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.4243   -3.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4775    0.4814   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7855    0.8435   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.6473    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 772                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748   5.151   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       7.081   2.071   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      17.751  -2.549   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       4.414  -2.549   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      23.086  -4.089   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      12.416   0.531   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.750   2.841   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.415  -0.239   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.751   2.071   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.085  -0.239   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.415   2.841   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.086   0.531   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.748  -2.549   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.417  -1.779   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.750  -0.239   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.085   2.841   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.747  -1.779   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.416  -2.549   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.747  -4.859   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.419   2.841   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.415  -6.399   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.086  -2.549   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.751   5.151   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.415   5.921   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.083   5.151   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.519   6.485   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.978   3.818   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.747   1.301   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.311   3.405   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.851   0.738   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      19.085  -3.319   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.416  -4.089   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.981  -3.882   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.521  -1.215   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.082  -6.399   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.080  -3.319   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.419   4.381   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.184  -3.882   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.644  -1.215   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      23.086  -5.629   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.626  -4.089   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.546  -4.089   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      11.082   4.381   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      21.752   4.381   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.082   2.841   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.748   2.071   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.748   0.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.416   2.071   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.082  -0.239   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.083   2.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.083   0.531   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.417  -0.239   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.751   0.531   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.417   2.841   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.418   0.531   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.418   2.071   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.752  -0.239   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.752   2.841   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.082  -1.779   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.081  -4.089   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.086   2.071   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.415  -4.859   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.748  -4.089   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.417   4.381   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.752  -1.779   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.082  -4.859   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.086   5.151   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      23.086   6.691   0.000  0.00  0.00           C+0
CONECT    1   24   26   27   43                                             
CONECT    2   11   28   29   30                                             
CONECT    3   14   31   33   34                                             
CONECT    4   17   36   38   39                                             
CONECT    5   22   40   41   42                                             
CONECT    6   48   49                                                       
CONECT    7   48   50                                                       
CONECT    8   47   56                                                       
CONECT    9   53   54                                                       
CONECT   10   53   55                                                       
CONECT   11    2   46                                                       
CONECT   12   58   63                                                       
CONECT   13   56   65                                                       
CONECT   14    3   52                                                       
CONECT   15   51                                                            
CONECT   16   57                                                            
CONECT   17    4   61                                                       
CONECT   18   60                                                            
CONECT   19   62                                                            
CONECT   20   63                                                            
CONECT   21   64                                                            
CONECT   22    5   67                                                       
CONECT   23   66                                                            
CONECT   24    1                                                            
CONECT   25   66                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32   68                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35   68                                                            
CONECT   36    4                                                            
CONECT   37   69                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    1   45                                                       
CONECT   44   59   69                                                       
CONECT   45   43   46   48                                                  
CONECT   46   11   45   47                                                  
CONECT   47    8   46   49                                                  
CONECT   48    6    7   45                                                  
CONECT   49    6   47   60                                                  
CONECT   50    7   51   54                                                  
CONECT   51   15   50   52                                                  
CONECT   52   14   51   53                                                  
CONECT   53    9   10   52                                                  
CONECT   54    9   50   66                                                  
CONECT   55   10   57   58                                                  
CONECT   56    8   13   61                                                  
CONECT   57   16   55   59                                                  
CONECT   58   12   55   67                                                  
CONECT   59   44   57   63                                                  
CONECT   60   18   49                                                       
CONECT   61   17   56   62                                                  
CONECT   62   19   61   64                                                  
CONECT   63   12   20   59                                                  
CONECT   64   21   62   65                                                  
CONECT   65   13   64   68                                                  
CONECT   66   23   25   54                                                  
CONECT   67   22   58                                                       
CONECT   68   32   35   65                                                  
CONECT   69   37   44   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

COMPND    HMDB0257589
HETATM    1  C1  UNL     1       7.466  -0.356  -5.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.730  -1.026  -4.328  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.269  -2.181  -4.378  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.405  -0.424  -3.084  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.665  -1.075  -1.831  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.647  -0.344  -0.950  1.00  0.00           C  
HETATM    7  O2  UNL     1       9.478   0.481  -1.702  1.00  0.00           O  
HETATM    8  O3  UNL     1       8.039   0.314   0.109  1.00  0.00           O  
HETATM    9  C5  UNL     1       6.785   0.843  -0.205  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.375   1.647   1.021  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.324   2.649   1.285  1.00  0.00           O  
HETATM   12  S1  UNL     1       6.917   3.546   2.622  1.00  0.00           S  
HETATM   13  O5  UNL     1       5.743   2.862   3.305  1.00  0.00           O  
HETATM   14  O6  UNL     1       8.043   3.525   3.621  1.00  0.00           O  
HETATM   15  O7  UNL     1       6.446   5.099   2.254  1.00  0.00           O  
HETATM   16  C7  UNL     1       5.766  -0.205  -0.464  1.00  0.00           C  
HETATM   17  O8  UNL     1       5.044  -0.568   0.669  1.00  0.00           O  
HETATM   18  C8  UNL     1       3.700  -0.465   0.387  1.00  0.00           C  
HETATM   19  O9  UNL     1       3.133   0.599   1.141  1.00  0.00           O  
HETATM   20  C9  UNL     1       1.882   0.824   0.493  1.00  0.00           C  
HETATM   21  C10 UNL     1       1.431   2.147   0.920  1.00  0.00           C  
HETATM   22  O10 UNL     1       0.432   2.750   0.442  1.00  0.00           O  
HETATM   23  O11 UNL     1       2.128   2.822   1.924  1.00  0.00           O  
HETATM   24  C11 UNL     1       0.923  -0.254   0.899  1.00  0.00           C  
HETATM   25  O12 UNL     1      -0.330   0.015   0.492  1.00  0.00           O  
HETATM   26  C12 UNL     1      -1.345   0.063   1.398  1.00  0.00           C  
HETATM   27  O13 UNL     1      -1.940   1.308   1.444  1.00  0.00           O  
HETATM   28  C13 UNL     1      -2.645   1.551   0.231  1.00  0.00           C  
HETATM   29  C14 UNL     1      -3.016   2.974   0.044  1.00  0.00           C  
HETATM   30  O14 UNL     1      -3.674   3.135  -1.174  1.00  0.00           O  
HETATM   31  C15 UNL     1      -3.827   0.588   0.259  1.00  0.00           C  
HETATM   32  O15 UNL     1      -4.809   0.868  -0.650  1.00  0.00           O  
HETATM   33  C16 UNL     1      -5.981   1.180  -0.020  1.00  0.00           C  
HETATM   34  O16 UNL     1      -6.508   2.414  -0.345  1.00  0.00           O  
HETATM   35  C17 UNL     1      -7.548   2.778   0.460  1.00  0.00           C  
HETATM   36  C18 UNL     1      -8.676   3.398  -0.278  1.00  0.00           C  
HETATM   37  O17 UNL     1      -9.729   3.777   0.288  1.00  0.00           O  
HETATM   38  O18 UNL     1      -8.563   3.566  -1.642  1.00  0.00           O  
HETATM   39  C19 UNL     1      -8.078   1.737   1.382  1.00  0.00           C  
HETATM   40  O19 UNL     1      -9.423   2.078   1.670  1.00  0.00           O  
HETATM   41  C20 UNL     1      -8.095   0.340   0.845  1.00  0.00           C  
HETATM   42  O20 UNL     1      -7.675  -0.543   1.853  1.00  0.00           O  
HETATM   43  C21 UNL     1      -7.091   0.171  -0.292  1.00  0.00           C  
HETATM   44  O21 UNL     1      -7.750   0.594  -1.449  1.00  0.00           O  
HETATM   45  S2  UNL     1      -7.839  -0.629  -2.593  1.00  0.00           S  
HETATM   46  O22 UNL     1      -6.979  -0.242  -3.759  1.00  0.00           O  
HETATM   47  O23 UNL     1      -9.244  -0.781  -3.119  1.00  0.00           O  
HETATM   48  O24 UNL     1      -7.311  -2.041  -1.855  1.00  0.00           O  
HETATM   49  C22 UNL     1      -3.229  -0.779   0.110  1.00  0.00           C  
HETATM   50  O25 UNL     1      -4.157  -1.793  -0.100  1.00  0.00           O  
HETATM   51  S3  UNL     1      -3.950  -2.540  -1.600  1.00  0.00           S  
HETATM   52  O26 UNL     1      -2.503  -2.991  -1.726  1.00  0.00           O  
HETATM   53  O27 UNL     1      -4.770  -3.798  -1.616  1.00  0.00           O  
HETATM   54  O28 UNL     1      -4.307  -1.513  -2.852  1.00  0.00           O  
HETATM   55  C23 UNL     1      -2.343  -1.054   1.293  1.00  0.00           C  
HETATM   56  N2  UNL     1      -3.159  -1.271   2.438  1.00  0.00           N  
HETATM   57  S4  UNL     1      -3.113  -2.893   3.018  1.00  0.00           S  
HETATM   58  O29 UNL     1      -3.153  -3.895   1.901  1.00  0.00           O  
HETATM   59  O30 UNL     1      -4.386  -3.103   3.817  1.00  0.00           O  
HETATM   60  O31 UNL     1      -1.847  -3.153   4.087  1.00  0.00           O  
HETATM   61  C24 UNL     1       1.494  -1.525   0.250  1.00  0.00           C  
HETATM   62  O32 UNL     1       0.801  -2.655   0.620  1.00  0.00           O  
HETATM   63  C25 UNL     1       2.912  -1.675   0.763  1.00  0.00           C  
HETATM   64  O33 UNL     1       3.489  -2.865   0.341  1.00  0.00           O  
HETATM   65  S5  UNL     1       3.754  -3.885   1.642  1.00  0.00           S  
HETATM   66  O34 UNL     1       5.147  -3.714   2.119  1.00  0.00           O  
HETATM   67  O35 UNL     1       3.511  -5.342   1.268  1.00  0.00           O  
HETATM   68  O36 UNL     1       2.673  -3.572   2.913  1.00  0.00           O  
HETATM   69  C26 UNL     1       6.443  -1.443  -1.043  1.00  0.00           C  
HETATM   70  O37 UNL     1       6.858  -2.210   0.037  1.00  0.00           O  
HETATM   71  H1  UNL     1       7.780  -0.973  -6.485  1.00  0.00           H  
HETATM   72  H2  UNL     1       6.397  -0.031  -5.693  1.00  0.00           H  
HETATM   73  H3  UNL     1       8.066   0.585  -5.696  1.00  0.00           H  
HETATM   74  H4  UNL     1       6.967   0.516  -3.133  1.00  0.00           H  
HETATM   75  H5  UNL     1       8.152  -2.063  -2.102  1.00  0.00           H  
HETATM   76  H6  UNL     1       9.310  -1.111  -0.480  1.00  0.00           H  
HETATM   77  H7  UNL     1      10.397   0.153  -1.779  1.00  0.00           H  
HETATM   78  H8  UNL     1       6.811   1.568  -1.031  1.00  0.00           H  
HETATM   79  H9  UNL     1       5.368   2.073   0.913  1.00  0.00           H  
HETATM   80  H10 UNL     1       6.387   0.958   1.882  1.00  0.00           H  
HETATM   81  H11 UNL     1       5.761   5.388   2.906  1.00  0.00           H  
HETATM   82  H12 UNL     1       5.054   0.136  -1.266  1.00  0.00           H  
HETATM   83  H13 UNL     1       3.519  -0.159  -0.670  1.00  0.00           H  
HETATM   84  H14 UNL     1       2.090   0.790  -0.619  1.00  0.00           H  
HETATM   85  H15 UNL     1       2.147   2.489   2.883  1.00  0.00           H  
HETATM   86  H16 UNL     1       1.037  -0.376   2.013  1.00  0.00           H  
HETATM   87  H17 UNL     1      -0.864  -0.099   2.406  1.00  0.00           H  
HETATM   88  H18 UNL     1      -1.959   1.240  -0.587  1.00  0.00           H  
HETATM   89  H19 UNL     1      -3.775   3.236   0.836  1.00  0.00           H  
HETATM   90  H20 UNL     1      -2.138   3.619   0.100  1.00  0.00           H  
HETATM   91  H21 UNL     1      -3.490   2.424  -1.819  1.00  0.00           H  
HETATM   92  H22 UNL     1      -4.241   0.694   1.292  1.00  0.00           H  
HETATM   93  H23 UNL     1      -5.831   1.149   1.079  1.00  0.00           H  
HETATM   94  H24 UNL     1      -7.145   3.603   1.129  1.00  0.00           H  
HETATM   95  H25 UNL     1      -9.237   3.970  -2.256  1.00  0.00           H  
HETATM   96  H26 UNL     1      -7.588   1.783   2.404  1.00  0.00           H  
HETATM   97  H27 UNL     1      -9.697   1.476   2.419  1.00  0.00           H  
HETATM   98  H28 UNL     1      -9.113   0.031   0.542  1.00  0.00           H  
HETATM   99  H29 UNL     1      -7.756  -1.495   1.551  1.00  0.00           H  
HETATM  100  H30 UNL     1      -6.710  -0.849  -0.350  1.00  0.00           H  
HETATM  101  H31 UNL     1      -7.384  -2.789  -2.469  1.00  0.00           H  
HETATM  102  H32 UNL     1      -2.607  -0.730  -0.841  1.00  0.00           H  
HETATM  103  H33 UNL     1      -3.464  -1.152  -3.229  1.00  0.00           H  
HETATM  104  H34 UNL     1      -1.853  -2.033   1.064  1.00  0.00           H  
HETATM  105  H35 UNL     1      -4.151  -1.002   2.299  1.00  0.00           H  
HETATM  106  H36 UNL     1      -1.497  -2.280   4.370  1.00  0.00           H  
HETATM  107  H37 UNL     1       1.558  -1.340  -0.825  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.191  -3.007  -0.091  1.00  0.00           H  
HETATM  109  H39 UNL     1       2.811  -1.727   1.883  1.00  0.00           H  
HETATM  110  H40 UNL     1       3.196  -3.346   3.726  1.00  0.00           H  
HETATM  111  H41 UNL     1       5.728  -1.983  -1.689  1.00  0.00           H  
HETATM  112  H42 UNL     1       6.918  -3.175  -0.199  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3    3    4
CONECT    4    5   74
CONECT    5    6   69   75
CONECT    6    7    8   76
CONECT    7   77
CONECT    8    9
CONECT    9   10   16   78
CONECT   10   11   79   80
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   81
CONECT   16   17   69   82
CONECT   17   18
CONECT   18   19   63   83
CONECT   19   20
CONECT   20   21   24   84
CONECT   21   22   22   23
CONECT   23   85
CONECT   24   25   61   86
CONECT   25   26
CONECT   26   27   55   87
CONECT   27   28
CONECT   28   29   31   88
CONECT   29   30   89   90
CONECT   30   91
CONECT   31   32   49   92
CONECT   32   33
CONECT   33   34   43   93
CONECT   34   35
CONECT   35   36   39   94
CONECT   36   37   37   38
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   43   98
CONECT   42   99
CONECT   43   44  100
CONECT   44   45
CONECT   45   46   46   47   47
CONECT   45   48
CONECT   48  101
CONECT   49   50   55  102
CONECT   50   51
CONECT   51   52   52   53   53
CONECT   51   54
CONECT   54  103
CONECT   55   56  104
CONECT   56   57  105
CONECT   57   58   58   59   59
CONECT   57   60
CONECT   60  106
CONECT   61   62   63  107
CONECT   62  108
CONECT   63   64  109
CONECT   64   65
CONECT   65   66   66   67   67
CONECT   65   68
CONECT   68  110
CONECT   69   70  111
CONECT   70  112
END

HMDB0257589
     RDKit          3D
Heparin sodium salt, from porcine intestinal mucosa
112115  0  0  0  0  0  0  0  0999 V2000
    7.4656   -0.3564   -5.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -1.0260   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690   -2.1811   -4.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.4243   -3.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647   -1.0749   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -0.3439   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775    0.4814   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.3143    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.8435   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746    1.6473    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    2.6495    1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    3.5462    2.6221 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.7430    2.8622    3.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    3.5245    3.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    5.0991    2.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.2049   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.5678    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -0.4652    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    0.5994    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.8237    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    2.1475    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    2.7501    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.8218    1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.2545    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    0.0148    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.0629    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    1.3075    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.5505    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    2.9744    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    3.1346   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    0.5877    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    0.8685   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.1799   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    2.4143   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5478    2.7776    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6764    3.3977   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7295    3.7768    0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5627    3.5655   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0781    1.7370    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4228    2.0780    1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0954    0.3403    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6747   -0.5427    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905    0.1709   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    0.5941   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -0.6293   -2.5925 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.9785   -0.2421   -3.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2444   -0.7809   -3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107   -2.0412   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.7792    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.7926   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -2.5404   -1.6000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5031   -2.9908   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -3.7981   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070   -1.5127   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -1.0540    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -1.2714    2.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.8928    3.0184 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.1526   -3.8951    1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -3.1025    3.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -3.1529    4.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -1.5252    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -2.6546    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.6745    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.8653    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.8851    1.6415 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1467   -3.7135    2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -5.3418    1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -3.5722    2.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -1.4433   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -2.2100    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.9729   -6.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.0309   -5.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.5855   -5.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    0.5156   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -2.0632   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -1.1113   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971    0.1529   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    1.5677   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    2.0725    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.9581    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    5.3880    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    0.1358   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1595   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    0.7903   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.4892    2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3760    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.0992    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.2395   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.2364    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    3.6190    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    2.4236   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406    0.6938    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    1.1487    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    3.6035    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2368    3.9698   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5884    1.7827    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967    1.4762    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1131    0.0312    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557   -1.4949    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -0.8495   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -2.7886   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.7295   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.1517   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -2.0335    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -1.0016    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -2.2799    4.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -1.3404   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906   -3.0066   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.7271    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -3.3461    3.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.9833   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -3.1748   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂N₂O₃₇S₅

Average Molecular Weight

1134.928

Monoisotopic Molecular Weight

1134.006993818

IUPAC Name

3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

Traditional Name

enoxaparin sodium

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O

InChI Identifier

InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChI Key

HTTJABKRGRZYRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Acylaminosugar
Fatty acyl glycoside
N-acyl-alpha-hexosamine
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Sulfuric acid ester
Sulfuric acid monoamide
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Primary alcohol
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	10.8 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.8 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-8.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	610.49 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	195.91 m³·mol⁻¹	ChemAxon
Polarizability	93.37 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	301.999	30932474
DeepCCS	[M-H]-	300.275	30932474
DeepCCS	[M-2H]-	334.308	30932474
DeepCCS	[M+Na]+	308.328	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	267.9	32859911
AllCCS	[M+Na]+	267.6	32859911
AllCCS	[M-H]-	307.1	32859911
AllCCS	[M+Na-2H]-	311.5	32859911
AllCCS	[M+HCOO]-	316.3	32859911

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 - Ardeparin 10V, Positive-QTOF	splash10-0uy0-9725100231-65ddf1b7fcae7b084149	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 20V, Positive-QTOF	splash10-0udr-9167120552-fc1d0054afcb85da9af3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 40V, Positive-QTOF	splash10-0udi-1629001300-6075d5df834a3cbd76be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 10V, Negative-QTOF	splash10-0k92-9416200208-f640928f45fc194d0ee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 20V, Negative-QTOF	splash10-0udj-7547049020-0ff57aa34a84c45888ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 40V, Negative-QTOF	splash10-0zfr-9335130020-f9b66c86afff2ed154c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 10V, Positive-QTOF	splash10-014r-3900020010-9ca047752a517a118855	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 20V, Positive-QTOF	splash10-05n0-9530020000-978c3d54e586ee15989d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 40V, Positive-QTOF	splash10-03yi-8915020630-83cbbbf506b73e14d02d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 10V, Negative-QTOF	splash10-0uei-5900000000-d98646f770555f0bd4e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 20V, Negative-QTOF	splash10-000t-9310000020-eabce0f07b81f3d04fee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ardeparin 40V, Negative-QTOF	splash10-0pc1-9110000010-d0028ea3c48683531c5a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ardeparin Action Pathway		Not Available
Enoxaparin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00407	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00407	21059682	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

751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ardeparin sodium

METLIN ID

Not Available

PubChem Compound

772

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Enzyme Details

7. Heparin cofactor 2

General function:: Involved in heparin binding
Specific function:: Peptides at the N-terminal of HC-II have chemotactic activity for both monocytes and neutrophils
Gene Name:: SERPIND1
Uniprot ID:: P05546
Molecular weight:: 57070.2

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Mousa SA: The low molecular weight heparin, tinzaparin, in thrombosis and beyond. Cardiovasc Drug Rev. 2002 Fall;20(3):199-216. [PubMed:12397367 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

8. Antithrombin-III

General function:: Involved in serine-type endopeptidase inhibitor activity
Specific function:: Most important serine protease inhibitor in plasma that regulates the blood coagulation cascade. AT-III inhibits thrombin as well as factors IXa, Xa and XIa. Its inhibitory activity is greatly enhanced in the presence of heparin
Gene Name:: SERPINC1
Uniprot ID:: P01008
Molecular weight:: 52601.9

References

Mousa SA: The low molecular weight heparin, tinzaparin, in thrombosis and beyond. Cardiovasc Drug Rev. 2002 Fall;20(3):199-216. [PubMed:12397367 ]
Lin P, Sinha U, Betz A: Antithrombin binding of low molecular weight heparins and inhibition of factor Xa. Biochim Biophys Acta. 2001 Apr 3;1526(1):105-13. [PubMed:11287128 ]
Shaughnessy SG, Young E, Deschamps P, Hirsh J: The effects of low molecular weight and standard heparin on calcium loss from fetal rat calvaria. Blood. 1995 Aug 15;86(4):1368-73. [PubMed:7632944 ]

Showing metabocard for Ardeparin (HMDB0014551)

MOL for HMDB0014551 (Ardeparin)

3D MOL for HMDB0014551 (Ardeparin)

3D SDF for HMDB0014551 (Ardeparin)

3D-SDF for HMDB0014551 (Ardeparin)

PDB for HMDB0014551 (Ardeparin)

3D PDB for HMDB0014551 (Ardeparin)

SMILES for HMDB0014551 (Ardeparin)

INCHI for HMDB0014551 (Ardeparin)

Structure for HMDB0014551 (Ardeparin)

3D Structure for HMDB0014551 (Ardeparin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References

References