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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (34) Show 34 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:45:00 UTC

HMDB ID

HMDB0001394

Secondary Accession Numbers

HMDB0005027
HMDB0015356
HMDB01394
HMDB05027
HMDB15356

Metabolite Identification

Common Name

Heparin

Description

Heparin is a highly acidic heterogeneous mucopolysaccharide consisting of a variably sulfated repeating disaccharide unit. The most common repeating unit is a trisulfated disaccharide composed of a 2-O-sulfated iduronic acid and 6-O-sulfated, N-sulfated glucosamine, IdoA(2S)-GlcNS(6S). Heparin is formed from equal parts sulfated D-glucosamine and D-glucuronic acid with sulfaminic bridges. The molecular weight ranges from six to twenty thousand. Heparin occurs in and is obtained from liver, lungs, and mast cells of vertebrates. Its function is unknown, but it is used to prevent blood clotting, in vivo and in vitro, in the form of many different salts. Enoxaparin is a low molecular weight heparin. It is used to prevent and treat deep vein thrombosis or pulmonary embolism, and is given as a subcutaneous injection. Enoxaparin binds to and accelerates the activity of antithrombin III. By activating antithrombin III, enoxaparin preferentially potentiates the inhibition of coagulation factors Xa and IIa. Factor Xa catalyzes the conversion of prothrombin to thrombin, so enoxaparin's inhibition of this process results in decreased thrombin and ultimately the prevention of fibrin clot formation. Low molecular weight heparins are less effective at inactivating factor IIa due to their shorter length compared to unfractionated heparin.

Structure

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


  Mrv1652305271900142D          
 
 37 38  0  0  1  0            999 V2000
   12.8736  -11.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5914  -11.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8736  -10.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8527  -11.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3004  -11.1530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5914  -12.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5914   -9.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557   -9.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316  -12.3345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3004  -10.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9741  -11.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424  -10.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316  -13.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183  -11.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3213   -9.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947  -11.9149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183  -13.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7694  -14.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004  -12.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1902  -12.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1902  -11.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0239  -11.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004  -13.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183  -14.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871  -11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -12.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871  -11.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -15.0251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -15.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6652  -15.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065  -15.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911   -9.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6174  -10.3235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6130  -11.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6130   -9.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923  -10.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795  -13.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7 10  1  0  0  0  0
 19 23  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 12 33  1  0  0  0  0
 23 37  1  6  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  15  10   7   3   8  12  33  36  35  34   1   4   9  14  19
M  SAL   1 15  25  27  26  13  18  28  31  30  29  17  24   2   6   5  11
M  SAL   1  5  16  22  21  20  23
M  SDI   1  4    9.2300  -13.8325    8.7300  -12.9780
M  SDI   1  4   16.0475   -9.2454   16.0525  -10.2354
M  SBL   1  2  33  38
M  SMT   1 n
M  END

HMDB0001394
     RDKit          3D
Heparin
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.6630   -1.3965    3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.3579    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.7698    3.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.9150    1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0494   -1.7361    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.7367    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338   -1.0589   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.2731   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0999    0.3105   -1.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.7570   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    2.2323   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.8328   -2.3678 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5570    3.9527   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    4.3290   -3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.7486   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.4681   -1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.4419   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725   -1.4858   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.7342    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9511   -1.7536    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.1780    2.1691 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1890   -2.3104    3.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1584    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.4425    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -1.2737    0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3196   -1.7376    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.2386   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2570    0.9883   -0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.1219   -1.3470 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6848    3.4458   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    1.6389   -2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.1596   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.2467   -0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3471   -2.4235   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.3807    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7115   -0.0792    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.2062    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -3.0223    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.1130    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4517    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.3380   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.8677   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.3257   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.6433   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.4826   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -2.2551   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.1349    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -2.5999    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.8987    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.1471   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.7203    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.0851   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    2.9588   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8282   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.0806   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -2.0363    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.2313    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 25  8  1  0
  3 37  1  0
  4 38  1  1
  6 39  1  1
  8 40  1  1
  9 41  1  6
 10 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  1
 20 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 32 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  6
 36 57  1  0
M  END


  Mrv1652305271900142D          
 
 37 38  0  0  1  0            999 V2000
   12.8736  -11.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5914  -11.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8736  -10.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8527  -11.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3004  -11.1530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5914  -12.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5914   -9.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557   -9.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316  -12.3345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3004  -10.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9741  -11.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424  -10.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316  -13.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183  -11.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3213   -9.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947  -11.9149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183  -13.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7694  -14.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004  -12.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1902  -12.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1902  -11.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0239  -11.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004  -13.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1183  -14.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871  -11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737  -12.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871  -11.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -15.0251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -15.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6652  -15.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065  -15.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911   -9.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6174  -10.3235    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6130  -11.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6130   -9.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923  -10.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3795  -13.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7 10  1  0  0  0  0
 19 23  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 12 33  1  0  0  0  0
 23 37  1  6  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15  15  10   7   3   8  12  33  36  35  34   1   4   9  14  19
M  SAL   1 15  25  27  26  13  18  28  31  30  29  17  24   2   6   5  11
M  SAL   1  5  16  22  21  20  23
M  SDI   1  4    9.2300  -13.8325    8.7300  -12.9780
M  SDI   1  4   16.0475   -9.2454   16.0525  -10.2354
M  SBL   1  2  33  38
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0001394

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]O[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1

> <INCHI_KEY>
OHJKXVLJWUPWQG-PNRHKHKDSA-N

> <FORMULA>
(C12H19NO19S3)nH2O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.45

> <ALOGPS_LOGS>
-1.96

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

$$$$

HMDB0001394
     RDKit          3D
Heparin
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.6630   -1.3965    3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.3579    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.7698    3.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.9150    1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0494   -1.7361    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.7367    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338   -1.0589   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.2731   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0999    0.3105   -1.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.7570   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    2.2323   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.8328   -2.3678 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5570    3.9527   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    4.3290   -3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.7486   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.4681   -1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.4419   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725   -1.4858   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.7342    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9511   -1.7536    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.1780    2.1691 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1890   -2.3104    3.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1584    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.4425    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -1.2737    0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3196   -1.7376    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.2386   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2570    0.9883   -0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.1219   -1.3470 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6848    3.4458   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    1.6389   -2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.1596   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.2467   -0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3471   -2.4235   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.3807    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7115   -0.0792    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.2062    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -3.0223    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.1130    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4517    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.3380   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.8677   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.3257   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.6433   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.4826   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -2.2551   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.1349    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -2.5999    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.8987    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.1471   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.7203    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.0851   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    2.9588   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8282   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.0806   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -2.0363    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.2313    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 25  8  1  0
  3 37  1  0
  4 38  1  1
  6 39  1  1
  8 40  1  1
  9 41  1  6
 10 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  1
 20 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 32 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  6
 36 57  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C     n     1      24.031 -20.819   0.000  0.00  0.00           C+0
HETATM    2  C     n     1      25.371 -21.593   0.000  0.00  0.00           C+0
HETATM    3  C     n     1      24.031 -19.279   0.000  0.00  0.00           C+0
HETATM    4  O     n     1      22.125 -21.934   0.000  0.00  0.00           O+0
HETATM    5  C     n     1      26.694 -20.819   0.000  0.00  0.00           C+0
HETATM    6  O     n     1      25.371 -23.132   0.000  0.00  0.00           O+0
HETATM    7  O     n     1      25.371 -18.514   0.000  0.00  0.00           O+0
HETATM    8  C     n     1      22.691 -18.514   0.000  0.00  0.00           C+0
HETATM    9  C     n     1      20.219 -23.024   0.000  0.00  0.00           C+0
HETATM   10  C     n     1      26.694 -19.279   0.000  0.00  0.00           C+0
HETATM   11  N     n     1      27.952 -22.250   0.000  0.00  0.00           N+0
HETATM   12  O     n     1      21.359 -19.279   0.000  0.00  0.00           O+0
HETATM   13  C     n     1      20.219 -24.564   0.000  0.00  0.00           C+0
HETATM   14  O     n     1      18.887 -22.259   0.000  0.00  0.00           O+0
HETATM   15  O     n     1      28.600 -18.189   0.000  0.00  0.00           O+0
HETATM   16  S     n     1      30.230 -22.241   0.000  0.00  0.00           S+0
HETATM   17  C     n     1      18.887 -25.338   0.000  0.00  0.00           C+0
HETATM   18  O     n     1      21.970 -26.405   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      17.547 -23.024   0.000  0.00  0.00           C+0
HETATM   20  O     n     1      30.222 -23.781   0.000  0.00  0.00           O+0
HETATM   21  O     n     1      30.222 -20.702   0.000  0.00  0.00           O+0
HETATM   22  O     n     1      31.778 -22.241   0.000  0.00  0.00           O+0
HETATM   23  C     n     1      17.547 -24.564   0.000  0.00  0.00           C+0
HETATM   24  O     n     1      18.887 -26.878   0.000  0.00  0.00           O+0
HETATM   25  C     n     1      16.216 -22.259   0.000  0.00  0.00           C+0
HETATM   26  O     n     1      14.884 -23.024   0.000  0.00  0.00           O+0
HETATM   27  O     n     1      16.216 -20.719   0.000  0.00  0.00           O+0
HETATM   28  S     n     1      21.970 -28.047   0.000  0.00  0.00           S+0
HETATM   29  O     n     1      21.970 -29.689   0.000  0.00  0.00           O+0
HETATM   30  O     n     1      23.642 -28.046   0.000  0.00  0.00           O+0
HETATM   31  O     n     1      20.359 -28.047   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      31.903 -18.172   0.000  0.00  0.00           H+0
HETATM   33  S     n     1      19.819 -19.271   0.000  0.00  0.00           S+0
HETATM   34  O     n     1      19.811 -20.811   0.000  0.00  0.00           O+0
HETATM   35  O     n     1      19.811 -17.731   0.000  0.00  0.00           O+0
HETATM   36  O     n     1      18.279 -19.263   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.642 -25.679   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3   12                                                       
CONECT    9    4   13   14                                                  
CONECT   10    5   15    7                                                  
CONECT   11    5   16                                                       
CONECT   12    8   33                                                       
CONECT   13    9   17   18                                                  
CONECT   14    9   19                                                       
CONECT   15   10   32                                                       
CONECT   16   11   20   21   22                                             
CONECT   17   13   23   24                                                  
CONECT   18   13   28                                                       
CONECT   19   14   25   23                                                  
CONECT   20   16                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17   19   37                                                  
CONECT   24   17                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   18   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   15                                                            
CONECT   33   34   35   36   12                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   23                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    HMDB0001394
HETATM    1  O1  UNL     1      -4.663  -1.397   3.550  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.546  -1.358   2.975  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.494  -0.770   3.658  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.318  -1.915   1.603  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.049  -1.736   1.255  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.672  -0.737   0.413  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.534  -1.059  -0.346  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.571  -0.273  -0.048  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.100   0.311  -1.330  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.540   1.757  -1.175  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.837   2.232  -2.462  1.00  0.00           O  
HETATM   12  S1  UNL     1       2.336   3.833  -2.368  1.00  0.00           S  
HETATM   13  O6  UNL     1       3.557   3.953  -1.475  1.00  0.00           O  
HETATM   14  O7  UNL     1       2.643   4.329  -3.750  1.00  0.00           O  
HETATM   15  O8  UNL     1       1.088   4.749  -1.713  1.00  0.00           O  
HETATM   16  O9  UNL     1       2.105  -0.468  -1.895  1.00  0.00           O  
HETATM   17  C7  UNL     1       3.278  -0.442  -1.151  1.00  0.00           C  
HETATM   18  O10 UNL     1       4.072  -1.486  -1.629  1.00  0.00           O  
HETATM   19  C8  UNL     1       3.018  -0.734   0.323  1.00  0.00           C  
HETATM   20  N1  UNL     1       3.951  -1.754   0.810  1.00  0.00           N  
HETATM   21  S2  UNL     1       4.862  -1.178   2.169  1.00  0.00           S  
HETATM   22  O11 UNL     1       5.189  -2.310   3.101  1.00  0.00           O  
HETATM   23  O12 UNL     1       4.007  -0.158   2.856  1.00  0.00           O  
HETATM   24  O13 UNL     1       6.275  -0.442   1.626  1.00  0.00           O  
HETATM   25  C9  UNL     1       1.628  -1.274   0.443  1.00  0.00           C  
HETATM   26  O14 UNL     1       1.320  -1.738   1.701  1.00  0.00           O  
HETATM   27  C10 UNL     1      -2.709  -0.239  -0.527  1.00  0.00           C  
HETATM   28  O15 UNL     1      -3.257   0.988  -0.113  1.00  0.00           O  
HETATM   29  S3  UNL     1      -3.267   2.122  -1.347  1.00  0.00           S  
HETATM   30  O16 UNL     1      -3.685   3.446  -0.815  1.00  0.00           O  
HETATM   31  O17 UNL     1      -4.284   1.639  -2.367  1.00  0.00           O  
HETATM   32  O18 UNL     1      -1.771   2.160  -2.088  1.00  0.00           O  
HETATM   33  C11 UNL     1      -3.859  -1.247  -0.676  1.00  0.00           C  
HETATM   34  O19 UNL     1      -3.347  -2.423  -1.173  1.00  0.00           O  
HETATM   35  C12 UNL     1      -4.405  -1.381   0.735  1.00  0.00           C  
HETATM   36  O20 UNL     1      -4.712  -0.079   1.160  1.00  0.00           O  
HETATM   37  H1  UNL     1      -2.289   0.206   3.458  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.518  -3.022   1.728  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.361   0.113   1.056  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.318   0.452   0.725  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.281   0.338  -2.112  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.407   1.868  -0.495  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.656   2.326  -0.825  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.457   5.643  -1.462  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.857   0.483  -1.289  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.440  -2.255  -1.776  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.153   0.135   0.970  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.431  -2.600   1.147  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.082  -0.899   1.982  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.561  -2.147  -0.268  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.270  -2.720   1.763  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.353  -0.085  -1.566  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.640   2.959  -2.652  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.583  -0.828  -1.372  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.107  -3.081  -0.472  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.278  -2.036   0.742  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.591   0.231   0.789  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   37
CONECT    4    5   35   38
CONECT    5    6
CONECT    6    7   27   39
CONECT    7    8
CONECT    8    9   25   40
CONECT    9   10   16   41
CONECT   10   11   42   43
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   44
CONECT   16   17
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   25   47
CONECT   20   21   48
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   49
CONECT   25   26   50
CONECT   26   51
CONECT   27   28   33   52
CONECT   28   29
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   53
CONECT   33   34   35   54
CONECT   34   55
CONECT   35   36   56
CONECT   36   57
END

HMDB0001394
     RDKit          3D
Heparin
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.6630   -1.3965    3.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.3579    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.7698    3.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.9150    1.6029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0494   -1.7361    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.7367    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338   -1.0589   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -0.2731   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0999    0.3105   -1.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    1.7570   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    2.2323   -2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.8328   -2.3678 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5570    3.9527   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    4.3290   -3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    4.7486   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.4681   -1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.4419   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725   -1.4858   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.7342    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9511   -1.7536    0.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.1780    2.1691 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1890   -2.3104    3.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1584    2.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.4425    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -1.2737    0.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3196   -1.7376    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -0.2386   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2570    0.9883   -0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    2.1219   -1.3470 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6848    3.4458   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    1.6389   -2.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.1596   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.2467   -0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3471   -2.4235   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.3807    0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7115   -0.0792    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.2062    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -3.0223    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.1130    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4517    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.3380   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.8677   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.3257   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.6433   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.4826   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -2.2551   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.1349    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -2.5999    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -0.8987    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.1471   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.7203    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.0851   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    2.9588   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.8282   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.0806   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -2.0363    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.2313    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  4  1  0
 25  8  1  0
  3 37  1  0
  4 38  1  1
  6 39  1  1
  8 40  1  1
  9 41  1  6
 10 42  1  0
 10 43  1  0
 15 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  1
 20 48  1  0
 24 49  1  0
 25 50  1  6
 26 51  1  0
 27 52  1  6
 32 53  1  0
 33 54  1  6
 34 55  1  0
 35 56  1  6
 36 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Heparin	HMDB
Clivarine	HMDB
Heparin sodium	HMDB
Arteven	HMDB
Bemiparin	HMDB
Certoparin	HMDB
Clexane	HMDB
Dalteparin	HMDB
Enoxaparin	HMDB
Eparina	HMDB
Fraxiparin	HMDB
Heparin sulfate	HMDB
Heparin sulphate	HMDB
Heparinate	HMDB
Heparinic acid	HMDB
Heparinsodiumsalt	HMDB
Thromboliquine	HMDB

Chemical Formula

(C₁₂H₁₉NO₁₉S₃)nH₂O

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

9005-49-6

SMILES

[H]O[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O

InChI Identifier

InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1

InChI Key

OHJKXVLJWUPWQG-PNRHKHKDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide sulfates

Alternative Parents

Substituents

Disaccharide sulfate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Sulfuric acid monoamide
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Tissue

Connective tissue

Adipose Tissue (HMDB: HMDB0001394)

Epithelium

Epidermis (HMDB: HMDB0001394)

Muscle tissue

Skeletal Muscle (HMDB: HMDB0001394)

Stratum Corneum (HMDB: HMDB0001394)

Cell

Hematocyte

Platelet (HMDB: HMDB0001394)

Tissue substructure

Cellular element

Platelet (HMDB: HMDB0001394)

Organ

Gland

Endocrine gland

Adrenal Gland (HMDB: HMDB0001394)
Thyroid Gland (HMDB: HMDB0001394)

Organ substructure

Adrenal Cortex (HMDB: HMDB0001394)

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Quail (FooDB: FOOD00541)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Guinea hen (FooDB: FOOD00373)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Caprae

Domestic goat (FooDB: FOOD00529)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Heparin Action Pathway (PathBank: SMP0000274)

Protein pathway

Fc Epsilon Receptor I Signaling in Mast Cells (PathBank: SMP0000358)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

anticoagulant (HMDB: HMDB0001394)

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	-13.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	-2.4	ALOGPS
logS	-2	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.135	30932474
DeepCCS	[M-H]-	212.433	30932474
DeepCCS	[M-2H]-	246.47	30932474
DeepCCS	[M+Na]+	220.243	30932474

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 - Heparin 10V, Positive-QTOF	splash10-002b-0345970000-312d52dd4db42cd5c891	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 20V, Positive-QTOF	splash10-0597-0197730000-6632a535e1b1532284b8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 40V, Positive-QTOF	splash10-0a4u-1892000000-280004d4d5dee6884f95	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 10V, Negative-QTOF	splash10-00di-0223910000-07995d24a76c0396a7b6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 20V, Negative-QTOF	splash10-014v-5478690000-6170b2b390a60a9d9f92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 40V, Negative-QTOF	splash10-002k-9343000000-bb02a79ec256fcfac6d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 10V, Positive-QTOF	splash10-002b-0000090000-1802fdd4e84da9aeb735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 20V, Positive-QTOF	splash10-000t-8040940000-fdd6d51810092578d8f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 40V, Positive-QTOF	splash10-0059-4190000000-1ef31839f6be16941adb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 10V, Negative-QTOF	splash10-0006-0000090000-50c066d3b3dc031eee00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 20V, Negative-QTOF	splash10-0002-9320350000-b67f53cd25d0a531b7f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heparin 40V, Negative-QTOF	splash10-052b-9141300000-4839c7b06f4cddd9e646	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2018-05-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Adipose Tissue
Adrenal Cortex
Adrenal Gland
Bladder
Epidermis
Fibroblasts
Intestine
Kidney
Liver
Lung
Neuron
Pancreas
Placenta
Platelet
Prostate
Skeletal Muscle
Spleen
Testis
Thyroid Gland

Pathways

Name	SMPDB/PathBank	KEGG
Enoxaparin Action Pathway		Not Available
Heparin Action Pathway		Not Available
Fc Epsilon Receptor I Signaling in Mast Cells		Not Available
Ardeparin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Taking drug identified by DrugBank entry DB01225	21059682	details
Blood	Detected and Quantified	5.193 +/- 1.635 uM	Not Specified	Not Specified	Normal	7827107	details
Urine	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Taking drug identified by DrugBank entry DB01225	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

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

FDB022599

KNApSAcK ID

Not Available

Chemspider ID

7988167

KEGG Compound ID

C00374

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heparin

METLIN ID

Not Available

PubChem Compound

9812414

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

Kuberan, Balagurunathan; Beeler, David L.; Lawrence, Roger; Lech, Miroslaw; Rosenberg, Robert D. Rapid Two-Step Synthesis of Mitrin from Heparosan: A Replacement for Heparin. Journal of the American Chemical Society (2003), 125(41), 12424-12425.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Brunnee T, Reddigari SR, Shibayama Y, Kaplan AP, Silverberg M: Mast cell derived heparin activates the contact system: a link to kinin generation in allergic reactions. Clin Exp Allergy. 1997 Jun;27(6):653-63. [PubMed:9208186 ]
Betz G, Nowbakht P, Imboden R, Imanidis G: Heparin penetration into and permeation through human skin from aqueous and liposomal formulations in vitro. Int J Pharm. 2001 Oct 9;228(1-2):147-59. [PubMed:11576777 ]
Sun Y, Chai TC: Effects of dimethyl sulphoxide and heparin on stretch-activated ATP release by bladder urothelial cells from patients with interstitial cystitis. BJU Int. 2002 Sep;90(4):381-5. [PubMed:12175393 ]
Kandrotas RJ: Heparin pharmacokinetics and pharmacodynamics. Clin Pharmacokinet. 1992 May;22(5):359-74. [PubMed:1505142 ]
Delhumeau A, Moreau X, Chapotte C, Houi N, Bigorgne JC: Heparin-associated thrombocytopenia syndrome: an underestimated etiology of adrenal hemorrhage. Intensive Care Med. 1993;19(8):475-7. [PubMed:8294632 ]
Lortat-Jacob H, Brisson C, Guerret S, Morel G: Non-receptor-mediated tissue localization of human interferon-gamma: role of heparan sulfate/heparin-like molecules. Cytokine. 1996 Jul;8(7):557-66. [PubMed:8891437 ]
Harig F, Meier C, Hakami L, Strasser R, Bretzger J, Munch F, Vestweber-Wilmes E, Singer H, Weyand M, Cesnjevar R: Does the additional use of heparin-coated extracorporeal circuits (ECC) optimize the effect of modified ultrafiltration (MUF) in pediatric perfusion? Thorac Cardiovasc Surg. 2006 Apr;54(3):168-72. [PubMed:16639677 ]
Tonda R, Galan AM, Pino M, Hernandez MR, Ayats C, Pomar JL, Ordinas A, Escolar G: In vitro evaluation of platelet reactivity toward annuloplasty devices treated with heparin coating: studies under flow conditions. J Biomed Mater Res A. 2005 Oct 1;75(1):192-8. [PubMed:16044416 ]
Haram K, Bjorge L, Sandset PM: Successful preconceptional prophylactic treatment with combined acetyl salicylic acid and low-molecular heparin (Fragmin) in a case of antiphospholipid-antibody syndrome with prior life-threatening hemolysis, elevated liver enzymes and low-platelet syndrome: a case report. Acta Obstet Gynecol Scand. 2005 Dec;84(12):1213-4. [PubMed:16305714 ]
Harding SA, Din JN, Sarma J, Josephs DH, Fox KA, Newby DE: Promotion of proinflammatory interactions between platelets and monocytes by unfractionated heparin. Heart. 2006 Nov;92(11):1635-8. Epub 2006 May 18. [PubMed:16709700 ]
Christensen K, Larsson R, Emanuelsson H, Elgue G, Larsson A: Effects on blood compatibility in vitro by combining a direct P2Y12 receptor inhibitor and heparin coating of stents. Platelets. 2006 Aug;17(5):318-27. [PubMed:16928604 ]
Applebaum DM, Goldberg AP, Pykalisto OJ, Brunzell JD, Hazzard WR: Effect of estrogen on post-heparin lipolytic activity. Selective decline in hepatic triglyceride lipase. J Clin Invest. 1977 Apr;59(4):601-8. [PubMed:845252 ]
Yeh RW, Everett BM, Foo SY, Dorer DJ, Laposata M, Van Cott EM, Jang IK: Predictors for the development of elevated anti-heparin/platelet factor 4 antibody titers in patients undergoing cardiac catheterization. Am J Cardiol. 2006 Aug 1;98(3):419-21. Epub 2006 Jun 12. [PubMed:16860036 ]
Harel A, Fainaru M, Rubinstein M, Tal N, Schwartz M: Fish apolipoprotein-A-I has heparin binding activity: implication for nerve regeneration. J Neurochem. 1990 Oct;55(4):1237-43. [PubMed:2118944 ]
Bengtsson E, Aspberg A, Heinegard D, Sommarin Y, Spillmann D: The amino-terminal part of PRELP binds to heparin and heparan sulfate. J Biol Chem. 2000 Dec 29;275(52):40695-702. [PubMed:11007795 ]
Weaver JC, Vanbever R, Vaughan TE, Prausnitz MR: Heparin alters transdermal transport associated with electroporation. Biochem Biophys Res Commun. 1997 May 29;234(3):637-40. [PubMed:9175766 ]
Williams MS, Ng'alla LS: Heparin therapy leads to platelet activation and prolongation of PFA-100 closure time. J Cardiovasc Pharmacol Ther. 2005 Dec;10(4):273-80. [PubMed:16382263 ]

Only showing the first 10 proteins. There are 34 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Myeloperoxidase

General function:: Involved in peroxidase activity
Specific function:: Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:: MPO
Uniprot ID:: P05164
Molecular weight:: 83867.71

References

Rudolph TK, Rudolph V, Witte A, Klinke A, Szoecs K, Lau D, Heitzer T, Meinertz T, Baldus S: Liberation of vessel adherent myeloperoxidase by enoxaparin improves endothelial function. Int J Cardiol. 2010 Apr 1;140(1):42-7. doi: 10.1016/j.ijcard.2008.10.035. Epub 2008 Dec 2. [PubMed:19049846 ]

Enzyme Details

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. Basic fibroblast growth factor receptor 1

General function:: Involved in protein kinase activity
Specific function:: Receptor for basic fibroblast growth factor. Receptor for FGF23 in the presence of KL. A shorter form of the receptor could be a receptor for FGF1 (aFGF)
Gene Name:: FGFR1
Uniprot ID:: P11362
Molecular weight:: 91866.9

Enzyme Details

9. 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

Enzyme Details

10. 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

Only showing the first 10 proteins. There are 34 proteins in total.

Show all enzymes and transporters

Showing metabocard for Heparin (HMDB0001394)

MOL for HMDB0001394 (Heparin)

3D MOL for HMDB0001394 (Heparin)

3D SDF for HMDB0001394 (Heparin)

3D-SDF for HMDB0001394 (Heparin)

PDB for HMDB0001394 (Heparin)

3D PDB for HMDB0001394 (Heparin)

SMILES for HMDB0001394 (Heparin)

INCHI for HMDB0001394 (Heparin)

Structure for HMDB0001394 (Heparin)

3D Structure for HMDB0001394 (Heparin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References