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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 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

HMDB0014508

Secondary Accession Numbers

HMDB14508

Metabolite Identification

Common Name

Sucralfate

Description

Sucralfate is only found in individuals that have used or taken this drug. It is a basic aluminum complex of sulfated sucrose. [PubChem]Although sucralfate's mechanism is not entirely understood, there are several factors that most likely contribute to its action. Sucralfate, with its strong negative charge, binds to exposed positively-charged proteins at the base of ulcers. In this way, it coats the ulcer and forms a physical barrier that protects the ulcer surface from further injury by acid and pepsin. It directly inhibits pepsin (an enzyme that breaks apart proteins) in the presence of stomach acid and binds bile salts coming from the liver via the bile thus protecting the stomach lining from injury caused by the bile acids. Sucralfate may increase prostaglandin production. Prostaglandins are known to protect the lining of the stomach and may also bind epithelial growth factor and fibroblast growth factor, both of which enhance the growth and repair mechanism of the stomach lining.

Structure

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


  Mrv0541 02231214372D          

 78 79  0  0  1  0            999 V2000
    1.3850    3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    4.2190    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    4.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    4.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.8666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3770    3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    2.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2064    1.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6965    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.9186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.9837    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    0.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    1.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    0.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5992    0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -0.0455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -1.2452    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518   -2.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689   -1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    0.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8186   -0.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -1.4473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571   -1.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -2.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -3.1776    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -3.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1860   -0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -2.6070    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -3.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -3.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375    1.9938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    2.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    1.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419    1.8430    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    3.0575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7180    3.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    4.0165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190    4.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952    4.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0083    4.6984    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7064    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    5.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    3.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6890    4.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    5.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    5.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    7.1653    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    7.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776    2.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5317    1.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 57 58  1  0  0  0  0
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 61 64  1  0  0  0  0
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 65 67  1  0  0  0  0
 59 68  1  0  0  0  0
 10 68  1  0  0  0  0
 68 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
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 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 58 77  1  0  0  0  0
 58 78  1  0  0  0  0
M  END

HMDB0014508
     RDKit          3D
Sucralfate
106107  0  0  0  0  0  0  0  0999 V2000
    4.8946    3.2850   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    2.9184   -0.2135 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1810    2.4596    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.7482    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2194   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.1286   -1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1611    0.7660   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.0153   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9640    1.0001   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    1.2090    0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3005    2.7332   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    2.5938   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.8498   -2.2858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5686    3.4212   -1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.3391   -2.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    3.5656   -3.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    2.4530   -5.0335 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -4.2272    2.9694   -6.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    0.6739   -4.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.3871    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.3855    2.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3855    1.1273    3.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    2.5974    4.4689 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0124    3.6250    4.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    3.1745    3.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    2.3215    6.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.6712    6.2060 Al  0  0  0  0  0  3  0  0  0  0  0  0
    1.3110    0.0017    6.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    2.8292    5.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    0.3852    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2333    0.4243    2.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077    1.7175    2.6485 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5418    3.0575    2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    1.7138    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    1.7513    4.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898    0.0497    4.4006 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -8.2897   -0.5511    3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -1.2129    5.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.5265    0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0829   -0.6888    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.7232    0.3478 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6797   -1.1508    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -2.7304   -0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -2.6187    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -4.4180    1.4468 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -3.3276   -4.9816   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -5.5026    2.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.1328   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9388   -1.9872   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.6262    0.7196 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9310   -2.4861    1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.9187    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -4.2316    0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -4.5378    0.7330 Al  0  0  0  0  0  3  0  0  0  0  0  0
    3.9324   -3.2500    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -6.2718    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.6327   -2.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1617    0.7200   -2.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.1233   -4.4353 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6685    0.0894   -5.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.5072   -4.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    1.2516   -5.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.4077   -6.8330 Al  0  0  0  0  0  3  0  0  0  0  0  0
    2.0315    3.0982   -7.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -0.0159   -7.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.5196   -2.3678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4044   -1.8875   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.7526   -3.6168 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2784   -3.7845   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8986   -4.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.5503   -3.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -5.1878   -4.3709 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -0.4624   -6.4374   -3.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -5.2229   -6.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    4.3317    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.9046    2.3717 Al  0  0  0  0  0  3  0  0  0  0  0  0
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 77105  1  0
 78106  1  0
M  END


  Mrv0541 02231214372D          

 78 79  0  0  1  0            999 V2000
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 65 66  1  0  0  0  0
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 58 77  1  0  0  0  0
 58 78  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1

> <INCHI_KEY>
MNQYNQBOVCBZIQ-JQOFMKNESA-A

> <FORMULA>
C11H28Al8O51S8

> <MOLECULAR_WEIGHT>
1448.682

> <EXACT_MASS>
1447.588619666

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
105.21644103261247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4S,5R,6R)-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]-2-{[(2R,3S,4S,5R)-3,4,5-tris({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-2-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxolan-2-yl]oxy}oxan-3-yl]oxy}sulfonyl)oxy]alumanediol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-5.604899999999999

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.959583816406283

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533897691635719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.045053234572781

> <JCHEM_POLAR_SURFACE_AREA>
772.1700000000006

> <JCHEM_REFRACTIVITY>
175.0943

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucralfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014508
     RDKit          3D
Sucralfate
106107  0  0  0  0  0  0  0  0999 V2000
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    4.8158    2.9184   -0.2135 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1810    2.4596    0.2044 O   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    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   67  O   UNK     0     -13.915  10.042   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.795   7.069   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.886   8.677   0.000  0.00  0.00           O+0
HETATM   70  S   UNK     0      -6.882  10.296   0.000  0.00  0.00           S+0
HETATM   71  O   UNK     0      -8.415  10.447   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.420  10.786   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -7.115  11.851   0.000  0.00  0.00           O+0
HETATM   74 Al   UNK     0      -7.504  13.375   0.000  0.00  0.00          Al+0
HETATM   75  O   UNK     0      -8.787  14.206   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -6.649  14.627   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -14.145   4.421   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -14.059   2.347   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   68                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   34   14   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   12   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   77   78                                                  
CONECT   59   52   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   59   10   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   58                                                            
CONECT   78   58                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

COMPND    HMDB0014508
HETATM    1  O1  UNL     1       4.895   3.285  -1.678  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.816   2.918  -0.213  1.00  0.00           S  
HETATM    3  O2  UNL     1       6.181   2.460   0.204  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.643   1.748   0.047  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.310   1.219  -1.195  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.222   0.129  -1.054  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.161   0.766  -0.493  1.00  0.00           O  
HETATM    8  C3  UNL     1      -0.041   0.015  -0.339  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.964   1.000  -0.634  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.851   1.209   0.424  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.301   2.733  -0.018  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.106   2.594  -1.412  1.00  0.00           O  
HETATM   13  S2  UNL     1      -3.479   2.850  -2.286  1.00  0.00           S  
HETATM   14  O7  UNL     1      -4.569   3.421  -1.468  1.00  0.00           O  
HETATM   15  O8  UNL     1      -3.961   1.339  -2.623  1.00  0.00           O  
HETATM   16  O9  UNL     1      -3.300   3.566  -3.739  1.00  0.00           O  
HETATM   17 AL1  UNL     1      -4.069   2.453  -5.033  1.00  0.00          AL  
HETATM   18  O10 UNL     1      -4.227   2.969  -6.754  1.00  0.00           O  
HETATM   19  O11 UNL     1      -4.317   0.674  -4.618  1.00  0.00           O  
HETATM   20  O12 UNL     1      -1.074   1.387   1.546  1.00  0.00           O  
HETATM   21  C6  UNL     1      -2.040   1.385   2.592  1.00  0.00           C  
HETATM   22  O13 UNL     1      -1.386   1.127   3.796  1.00  0.00           O  
HETATM   23  S3  UNL     1      -0.930   2.597   4.469  1.00  0.00           S  
HETATM   24  O14 UNL     1      -2.012   3.625   4.360  1.00  0.00           O  
HETATM   25  O15 UNL     1       0.272   3.175   3.757  1.00  0.00           O  
HETATM   26  O16 UNL     1      -0.615   2.322   6.087  1.00  0.00           O  
HETATM   27 AL2  UNL     1       1.091   1.671   6.206  1.00  0.00          AL  
HETATM   28  O17 UNL     1       1.311   0.002   6.945  1.00  0.00           O  
HETATM   29  O18 UNL     1       2.475   2.829   5.940  1.00  0.00           O  
HETATM   30  C7  UNL     1      -3.032   0.385   2.210  1.00  0.00           C  
HETATM   31  O19 UNL     1      -4.233   0.424   2.810  1.00  0.00           O  
HETATM   32  S4  UNL     1      -5.208   1.718   2.649  1.00  0.00           S  
HETATM   33  O20 UNL     1      -4.542   3.057   2.663  1.00  0.00           O  
HETATM   34  O21 UNL     1      -6.135   1.714   1.471  1.00  0.00           O  
HETATM   35  O22 UNL     1      -6.228   1.751   4.028  1.00  0.00           O  
HETATM   36 AL3  UNL     1      -6.790   0.050   4.401  1.00  0.00          AL  
HETATM   37  O23 UNL     1      -8.290  -0.551   3.508  1.00  0.00           O  
HETATM   38  O24 UNL     1      -5.673  -1.213   5.121  1.00  0.00           O  
HETATM   39  C8  UNL     1      -3.085   0.526   0.654  1.00  0.00           C  
HETATM   40  O25 UNL     1      -3.083  -0.689   0.077  1.00  0.00           O  
HETATM   41  S5  UNL     1      -4.327  -1.723   0.348  1.00  0.00           S  
HETATM   42  O26 UNL     1      -5.680  -1.151   0.438  1.00  0.00           O  
HETATM   43  O27 UNL     1      -4.329  -2.730  -0.781  1.00  0.00           O  
HETATM   44  O28 UNL     1      -4.086  -2.619   1.773  1.00  0.00           O  
HETATM   45 AL4  UNL     1      -3.995  -4.418   1.447  1.00  0.00          AL  
HETATM   46  O29 UNL     1      -3.328  -4.982  -0.158  1.00  0.00           O  
HETATM   47  O30 UNL     1      -3.770  -5.503   2.927  1.00  0.00           O  
HETATM   48  C9  UNL     1      -0.039  -1.133  -1.303  1.00  0.00           C  
HETATM   49  O31 UNL     1       0.939  -1.987  -0.738  1.00  0.00           O  
HETATM   50  S6  UNL     1       0.511  -2.626   0.720  1.00  0.00           S  
HETATM   51  O32 UNL     1      -0.931  -2.486   1.039  1.00  0.00           O  
HETATM   52  O33 UNL     1       1.249  -1.919   1.853  1.00  0.00           O  
HETATM   53  O34 UNL     1       0.898  -4.232   0.777  1.00  0.00           O  
HETATM   54 AL5  UNL     1       2.685  -4.538   0.733  1.00  0.00          AL  
HETATM   55  O35 UNL     1       3.932  -3.250   0.381  1.00  0.00           O  
HETATM   56  O36 UNL     1       3.262  -6.272   0.911  1.00  0.00           O  
HETATM   57  C10 UNL     1       0.494  -0.633  -2.593  1.00  0.00           C  
HETATM   58  O37 UNL     1       0.162   0.720  -2.810  1.00  0.00           O  
HETATM   59  S7  UNL     1       0.128   1.123  -4.435  1.00  0.00           S  
HETATM   60  O38 UNL     1      -0.669   0.089  -5.144  1.00  0.00           O  
HETATM   61  O39 UNL     1      -0.462   2.507  -4.534  1.00  0.00           O  
HETATM   62  O40 UNL     1       1.711   1.252  -5.012  1.00  0.00           O  
HETATM   63 AL6  UNL     1       1.734   1.408  -6.833  1.00  0.00          AL  
HETATM   64  O41 UNL     1       2.031   3.098  -7.545  1.00  0.00           O  
HETATM   65  O42 UNL     1       2.427  -0.016  -7.774  1.00  0.00           O  
HETATM   66  C11 UNL     1       2.063  -0.520  -2.368  1.00  0.00           C  
HETATM   67  O43 UNL     1       2.404  -1.887  -2.221  1.00  0.00           O  
HETATM   68  S8  UNL     1       2.201  -2.753  -3.617  1.00  0.00           S  
HETATM   69  O44 UNL     1       3.278  -3.784  -3.703  1.00  0.00           O  
HETATM   70  O45 UNL     1       2.272  -1.899  -4.843  1.00  0.00           O  
HETATM   71  O46 UNL     1       0.707  -3.550  -3.595  1.00  0.00           O  
HETATM   72 AL7  UNL     1       0.759  -5.188  -4.371  1.00  0.00          AL  
HETATM   73  O47 UNL     1      -0.462  -6.437  -3.765  1.00  0.00           O  
HETATM   74  O48 UNL     1       1.127  -5.223  -6.194  1.00  0.00           O  
HETATM   75  O49 UNL     1       4.468   4.332   0.632  1.00  0.00           O  
HETATM   76 AL8  UNL     1       4.046   3.905   2.372  1.00  0.00          AL  
HETATM   77  O50 UNL     1       3.688   5.242   3.550  1.00  0.00           O  
HETATM   78  O51 UNL     1       4.458   2.252   2.998  1.00  0.00           O  
HETATM   79  H1  UNL     1       4.170   0.871  -1.761  1.00  0.00           H  
HETATM   80  H2  UNL     1       2.794   2.041  -1.739  1.00  0.00           H  
HETATM   81  H3  UNL     1       2.715  -0.576  -0.293  1.00  0.00           H  
HETATM   82  H4  UNL     1      -0.122  -0.274   0.746  1.00  0.00           H  
HETATM   83  H5  UNL     1      -3.334   2.853   0.191  1.00  0.00           H  
HETATM   84  H6  UNL     1      -1.653   3.423   0.498  1.00  0.00           H  
HETATM   85  H7  UNL     1      -3.365   2.751  -7.216  1.00  0.00           H  
HETATM   86  H8  UNL     1      -3.682   0.085  -5.108  1.00  0.00           H  
HETATM   87  H9  UNL     1      -2.335   2.452   2.591  1.00  0.00           H  
HETATM   88  H10 UNL     1       1.798  -0.534   6.283  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.270   2.320   5.677  1.00  0.00           H  
HETATM   90  H12 UNL     1      -2.587  -0.625   2.361  1.00  0.00           H  
HETATM   91  H13 UNL     1      -8.503   0.013   2.723  1.00  0.00           H  
HETATM   92  H14 UNL     1      -4.727  -1.065   4.903  1.00  0.00           H  
HETATM   93  H15 UNL     1      -4.060   1.056   0.461  1.00  0.00           H  
HETATM   94  H16 UNL     1      -2.387  -5.273   0.006  1.00  0.00           H  
HETATM   95  H17 UNL     1      -2.932  -6.001   2.803  1.00  0.00           H  
HETATM   96  H18 UNL     1      -1.031  -1.598  -1.317  1.00  0.00           H  
HETATM   97  H19 UNL     1       3.921  -2.550   1.070  1.00  0.00           H  
HETATM   98  H20 UNL     1       2.513  -6.925   0.906  1.00  0.00           H  
HETATM   99  H21 UNL     1       0.355  -1.231  -3.487  1.00  0.00           H  
HETATM  100  H22 UNL     1       3.001   3.289  -7.566  1.00  0.00           H  
HETATM  101  H23 UNL     1       3.203  -0.422  -7.296  1.00  0.00           H  
HETATM  102  H24 UNL     1       2.465  -0.072  -3.261  1.00  0.00           H  
HETATM  103  H25 UNL     1      -0.578  -6.310  -2.771  1.00  0.00           H  
HETATM  104  H26 UNL     1       0.375  -5.623  -6.688  1.00  0.00           H  
HETATM  105  H27 UNL     1       3.170   5.992   3.154  1.00  0.00           H  
HETATM  106  H28 UNL     1       3.988   1.547   2.465  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   75
CONECT    4    5
CONECT    5    6   79   80
CONECT    6    7   66   81
CONECT    7    8
CONECT    8    9   48   82
CONECT    9   10
CONECT   10   11   20   39
CONECT   11   12   83   84
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17
CONECT   17   18   19
CONECT   18   85
CONECT   19   86
CONECT   20   21
CONECT   21   22   30   87
CONECT   22   23
CONECT   23   24   24   25   25
CONECT   23   26
CONECT   26   27
CONECT   27   28   29
CONECT   28   88
CONECT   29   89
CONECT   30   31   39   90
CONECT   31   32
CONECT   32   33   33   34   34
CONECT   32   35
CONECT   35   36
CONECT   36   37   38
CONECT   37   91
CONECT   38   92
CONECT   39   40   93
CONECT   40   41
CONECT   41   42   42   43   43
CONECT   41   44
CONECT   44   45
CONECT   45   46   47
CONECT   46   94
CONECT   47   95
CONECT   48   49   57   96
CONECT   49   50
CONECT   50   51   51   52   52
CONECT   50   53
CONECT   53   54
CONECT   54   55   56
CONECT   55   97
CONECT   56   98
CONECT   57   58   66   99
CONECT   58   59
CONECT   59   60   60   61   61
CONECT   59   62
CONECT   62   63
CONECT   63   64   65
CONECT   64  100
CONECT   65  101
CONECT   66   67  102
CONECT   67   68
CONECT   68   69   69   70   70
CONECT   68   71
CONECT   71   72
CONECT   72   73   74
CONECT   73  103
CONECT   74  104
CONECT   75   76
CONECT   76   77   78
CONECT   77  105
CONECT   78  106
END

HMDB0014508
     RDKit          3D
Sucralfate
106107  0  0  0  0  0  0  0  0999 V2000
    4.8946    3.2850   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    2.9184   -0.2135 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1810    2.4596    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.7482    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2194   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.1286   -1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1611    0.7660   -0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.0153   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9640    1.0001   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    1.2090    0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3005    2.7332   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    2.5938   -1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    2.8498   -2.2858 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5686    3.4212   -1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.3391   -2.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    3.5656   -3.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    2.4530   -5.0335 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -4.2272    2.9694   -6.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168    0.6739   -4.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.3871    1.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.3855    2.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3855    1.1273    3.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    2.5974    4.4689 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.0124    3.6250    4.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    3.1745    3.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    2.3215    6.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.6712    6.2060 Al  0  0  0  0  0  3  0  0  0  0  0  0
    1.3110    0.0017    6.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    2.8292    5.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    0.3852    2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2333    0.4243    2.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077    1.7175    2.6485 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.5418    3.0575    2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    1.7138    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282    1.7513    4.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898    0.0497    4.4006 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -8.2897   -0.5511    3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -1.2129    5.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    0.5265    0.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0829   -0.6888    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273   -1.7232    0.3478 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6797   -1.1508    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -2.7304   -0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -2.6187    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -4.4180    1.4468 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -3.3276   -4.9816   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -5.5026    2.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.1328   -1.3033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9388   -1.9872   -0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.6262    0.7196 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9310   -2.4861    1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.9187    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -4.2316    0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -4.5378    0.7330 Al  0  0  0  0  0  3  0  0  0  0  0  0
    3.9324   -3.2500    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -6.2718    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.6327   -2.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1617    0.7200   -2.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.1233   -4.4353 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6685    0.0894   -5.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.5072   -4.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    1.2516   -5.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.4077   -6.8330 Al  0  0  0  0  0  3  0  0  0  0  0  0
    2.0315    3.0982   -7.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -0.0159   -7.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.5196   -2.3678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4044   -1.8875   -2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.7526   -3.6168 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2784   -3.7845   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8986   -4.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.5503   -3.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -5.1878   -4.3709 Al  0  0  0  0  0  3  0  0  0  0  0  0
   -0.4624   -6.4374   -3.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -5.2229   -6.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    4.3317    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.9046    2.3717 Al  0  0  0  0  0  3  0  0  0  0  0  0
    3.6884    5.2417    3.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    2.2524    2.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    0.8706   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    2.0413   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.5762   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.2743    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    2.8533    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    3.4230    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    2.7510   -7.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.0852   -5.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    2.4519    2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -0.5340    6.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    2.3197    5.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.6255    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030    0.0126    2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.0652    4.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    1.0565    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -5.2727    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -6.0014    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -1.5985   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -2.5497    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -6.9247    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.2314   -3.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    3.2895   -7.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -0.4223   -7.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.0722   -3.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -6.3098   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -5.6228   -6.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    5.9923    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    1.5473    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
  8 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 48 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
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 62 63  1  0
 63 64  1  0
 63 65  1  0
 57 66  1  0
 66 67  1  0
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 68 69  2  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
  2 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 66  6  1  0
 39 10  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  1
  8 82  1  1
 11 83  1  0
 11 84  1  0
 18 85  1  0
 19 86  1  0
 21 87  1  1
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 29 89  1  0
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 38 92  1  0
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 55 97  1  0
 56 98  1  0
 57 99  1  6
 64100  1  0
 65101  1  0
 66102  1  6
 73103  1  0
 74104  1  0
 77105  1  0
 78106  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sucralfic acid	Generator
Octaaluminium(3+) ion (2R,3S,4S,5R)-2,4-bis(sulfonatooxy)-5-[(sulfonatooxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfuric acid hexadecahydroxide	HMDB
Octaaluminium(3+) ion (2R,3S,4S,5R)-2,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulphate hexadecahydroxide	HMDB
Octaaluminium(3+) ion (2R,3S,4S,5R)-2,4-bis(sulphonatooxy)-5-[(sulphonatooxy)methyl]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulphonatooxy)-6-[(sulphonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulphuric acid hexadecahydroxide	HMDB

Chemical Formula

C₁₁H₂₈Al₈O₅₁S₈

Average Molecular Weight

1448.682

Monoisotopic Molecular Weight

1447.588619666

IUPAC Name

[({[(2S,3R,4S,5R,6R)-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]-2-{[(2R,3S,4S,5R)-3,4,5-tris({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-2-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxolan-2-yl]oxy}oxan-3-yl]oxy}sulfonyl)oxy]alumanediol

Traditional Name

sucralfate

CAS Registry Number

54182-58-0

SMILES

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

InChI Identifier

InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1

InChI Key

MNQYNQBOVCBZIQ-JQOFMKNESA-A

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
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Alkyl sulfate
Organic sulfuric acid or derivatives
Tetrahydrofuran
Organic metal salt
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic salt
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014508)
Membrane (HMDB: HMDB0014508)

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	0.71 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-5.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	772.17 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	175.09 m³·mol⁻¹	ChemAxon
Polarizability	105.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted 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 - Sucralfate 10V, Positive-QTOF	splash10-00di-0000900000-0a63ec8fa7718f549bb5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 20V, Positive-QTOF	splash10-00di-0000900000-0a63ec8fa7718f549bb5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 40V, Positive-QTOF	splash10-00di-0000900000-0a63ec8fa7718f549bb5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 10V, Negative-QTOF	splash10-00di-0000900000-dde31d12cbd57e7ed550	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 20V, Negative-QTOF	splash10-00di-0000900000-dde31d12cbd57e7ed550	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 40V, Negative-QTOF	splash10-00di-0000900000-dde31d12cbd57e7ed550	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 10V, Negative-QTOF	splash10-0a4j-0002900000-7e8e1f4948c5171d5576	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 20V, Negative-QTOF	splash10-0f6t-9106400000-81f62e51524947b992b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 40V, Negative-QTOF	splash10-0002-9103000000-181c748209ddfad00f85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 10V, Positive-QTOF	splash10-0002-0000900000-7d5ce242467e772930ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 20V, Positive-QTOF	splash10-0a5a-5902200000-88c96fb1b9a91fbf235a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralfate 40V, Positive-QTOF	splash10-03e9-9006100000-a9f515ae3f7bdaeccd57	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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 DB00364	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00364	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00364

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26329506

KEGG Compound ID

C07314

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sucralfate

METLIN ID

Not Available

PubChem Compound

Not Available

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)

Download (PDF)

General References

Rees WD: Mechanisms of gastroduodenal protection by sucralfate. Am J Med. 1991 Aug 8;91(2A):58S-63S. [PubMed:1715673 ]

Enzymes

Enzyme Details

1. Fibrinogen gamma chain

General function:: Involved in receptor binding
Specific function:: Fibrinogen has a double function:yielding monomers that polymerize into fibrin and acting as a cofactor in platelet aggregation
Gene Name:: FGG
Uniprot ID:: P02679
Molecular weight:: 51511.3

References

Terao N, Yoshida N, Nagashima R: Sucralfate, a basic aluminum salt of sucrose sulfate. III. Inhibition of peptic hydrolysis of fibrinogen by sucrose sulfate. Arzneimittelforschung. 1980;30(1):76-8. [PubMed:6892775 ]

Enzyme Details

2. Heparin-binding growth factor 2

General function:: Involved in growth factor activity
Specific function:: The heparin-binding growth factors are angiogenic agents in vivo and are potent mitogens for a variety of cell types in vitro. There are differences in the tissue distribution and concentration of these 2 growth factors
Gene Name:: FGF2
Uniprot ID:: P09038
Molecular weight:: 30769.7

References

Szabo S: The mode of action of sucralfate: the 1 x 1 x 1 mechanism of action. Scand J Gastroenterol Suppl. 1991;185:7-12. [PubMed:1957124 ]
Tarnawski A, Tanoue K, Santos AM, Sarfeh IJ: Cellular and molecular mechanisms of gastric ulcer healing. Is the quality of mucosal scar affected by treatment? Scand J Gastroenterol Suppl. 1995;210:9-14. [PubMed:8578218 ]
Szabo S, Kusstatscher S, Sakoulas G, Sandor Z, Vincze A, Jadus M: Growth factors: new 'endogenous drugs' for ulcer healing. Scand J Gastroenterol Suppl. 1995;210:15-8. [PubMed:8578198 ]
Konturek SJ: Role of growth factors in gastroduodenal protection and healing of peptic ulcers. Gastroenterol Clin North Am. 1990 Mar;19(1):41-65. [PubMed:1970337 ]
Korman MG, Bolin TD, Szabo S, Hunt RH, Marks IN, Glise H: Sucralfate: the Bangkok review. J Gastroenterol Hepatol. 1994 Jul-Aug;9(4):412-5. [PubMed:7948825 ]

Enzyme Details

3. Pro-epidermal growth factor

General function:: Involved in calcium ion binding
Specific function:: EGF stimulates the growth of various epidermal and epithelial tissues in vivo and in vitro and of some fibroblasts in cell culture. Magnesiotropic hormone that stimulates magnesium reabsorption in the renal distal convoluted tubule via engagement of EGFR and activation of the magnesium channel TRPM6
Gene Name:: EGF
Uniprot ID:: P01133
Molecular weight:: 133993.1

References

Tarnawski A, Tanoue K, Santos AM, Sarfeh IJ: Cellular and molecular mechanisms of gastric ulcer healing. Is the quality of mucosal scar affected by treatment? Scand J Gastroenterol Suppl. 1995;210:9-14. [PubMed:8578218 ]
Szabo S: The mode of action of sucralfate: the 1 x 1 x 1 mechanism of action. Scand J Gastroenterol Suppl. 1991;185:7-12. [PubMed:1957124 ]
Konturek SJ: Role of growth factors in gastroduodenal protection and healing of peptic ulcers. Gastroenterol Clin North Am. 1990 Mar;19(1):41-65. [PubMed:1970337 ]

Showing metabocard for Sucralfate (HMDB0014508)

MOL for HMDB0014508 (Sucralfate)

3D MOL for HMDB0014508 (Sucralfate)

3D SDF for HMDB0014508 (Sucralfate)

3D-SDF for HMDB0014508 (Sucralfate)

PDB for HMDB0014508 (Sucralfate)

3D PDB for HMDB0014508 (Sucralfate)

SMILES for HMDB0014508 (Sucralfate)

INCHI for HMDB0014508 (Sucralfate)

Structure for HMDB0014508 (Sucralfate)

3D Structure for HMDB0014508 (Sucralfate)

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References