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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:21:18 UTC

Update Date

2021-09-26 22:58:20 UTC

HMDB ID

HMDB0248185

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alpha-Acarbose

Description

Alpha-Acarbose, also known as α-acarbose or bay g 5421, belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review very few articles have been published on Alpha-Acarbose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-acarbose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alpha-Acarbose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171522302D          

 44 47  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0248185
     RDKit          3D
Alpha-Acarbose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.5271   -2.5942    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -2.3486    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -1.3045    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.2629   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -0.6033   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.2995   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.5363    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.7498    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.6084    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.3217    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.1407   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.2661   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6607   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    0.0366    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.9634    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -1.4749    2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    1.0812    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7711    2.8408    1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557    2.3208   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    3.6179   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    1.4319   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    0.4816   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    0.2011   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.2230   -2.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.7347   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.8187   -2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5022   -0.1978   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.4744   -1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -0.8631   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -2.0561   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -1.6575   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -0.5523    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    0.7829   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    1.8210    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    3.1929    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    3.1885   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    1.4518    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.6232    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477    0.5323    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582   -0.0184    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859   -0.5561    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6569   -0.3979   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.9225    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -3.4828    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7680   -1.8093    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.4859    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1826    1.1360    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    3.6127    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.4161   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    4.1503   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.0829   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5376    1.2491   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.6611   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.2078   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -2.5937   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.4012   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1304   -3.1441   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -2.1376   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -0.6228    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    0.9925   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008    3.7008    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    3.7043    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    3.5800   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.9609    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    2.3861    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    1.1975    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9881   -0.4585    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132   -1.5293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    0.4131   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
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 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 20 22  1  0
 22 23  1  0
 11 24  1  0
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  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 32  2  1  0
 43 34  1  0
 26  6  1  0
 22 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
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  8 52  1  0
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  9 54  1  0
 11 55  1  0
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 20 63  1  0
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 35 78  1  0
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 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END

  Mrv1533004171522302D          

 44 47  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248185

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3

> <INCHI_KEY>
XUFXOAAUWZOOIT-UHFFFAOYSA-N

> <FORMULA>
C25H43NO18

> <MOLECULAR_WEIGHT>
645.608

> <EXACT_MASS>
645.248013549

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.23775137638111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.005879372132583

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225573021156594

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595061345334

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acarbose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248185
     RDKit          3D
Alpha-Acarbose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.5271   -2.5942    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9976   -1.3045    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.2629   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -0.6033   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6150    1.4319   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    0.4816   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0755   -0.8631   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8692    3.1885   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    1.4518    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.6232    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5662   -0.4998    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.8093    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.4859    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.3390    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    1.1360    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    3.6127    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.4161   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    4.1503   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.0829   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.6836   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.2491   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.6611   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.2078   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9678   -2.1376   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 44 87  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0248185
HETATM    1  C1  UNL     1      -3.527  -2.594   1.679  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.916  -2.349   0.336  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.998  -1.305   0.484  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.238  -1.263  -0.691  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.057  -0.603  -0.578  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.060  -1.300  -0.968  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.916  -1.536   0.257  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.444  -0.750   1.460  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.592   0.608   1.354  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.240  -1.322   0.057  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.661  -0.141  -0.456  1.00  0.00           C  
HETATM   12  O5  UNL     1       5.035  -0.266  -0.729  1.00  0.00           O  
HETATM   13  C8  UNL     1       5.814   0.661  -0.084  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.813   0.037   0.882  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.139  -0.963   1.794  1.00  0.00           C  
HETATM   16  O6  UNL     1       7.108  -1.475   2.657  1.00  0.00           O  
HETATM   17  O7  UNL     1       7.387   1.081   1.584  1.00  0.00           O  
HETATM   18  C11 UNL     1       8.270   1.760   0.765  1.00  0.00           C  
HETATM   19  O8  UNL     1       8.771   2.841   1.521  1.00  0.00           O  
HETATM   20  C12 UNL     1       7.656   2.321  -0.477  1.00  0.00           C  
HETATM   21  O9  UNL     1       7.198   3.618  -0.250  1.00  0.00           O  
HETATM   22  C13 UNL     1       6.615   1.432  -1.099  1.00  0.00           C  
HETATM   23  O10 UNL     1       7.226   0.482  -1.934  1.00  0.00           O  
HETATM   24  C14 UNL     1       2.949   0.201  -1.712  1.00  0.00           C  
HETATM   25  O11 UNL     1       3.871   0.223  -2.787  1.00  0.00           O  
HETATM   26  C15 UNL     1       1.838  -0.735  -2.102  1.00  0.00           C  
HETATM   27  O12 UNL     1       2.395  -1.819  -2.826  1.00  0.00           O  
HETATM   28  C16 UNL     1      -2.137  -0.518  -1.657  1.00  0.00           C  
HETATM   29  O13 UNL     1      -1.502  -0.198  -2.852  1.00  0.00           O  
HETATM   30  C17 UNL     1      -3.273  -1.474  -1.975  1.00  0.00           C  
HETATM   31  O14 UNL     1      -4.076  -0.863  -2.901  1.00  0.00           O  
HETATM   32  C18 UNL     1      -3.918  -2.056  -0.773  1.00  0.00           C  
HETATM   33  N1  UNL     1      -5.194  -1.658  -0.379  1.00  0.00           N  
HETATM   34  C19 UNL     1      -5.539  -0.552   0.353  1.00  0.00           C  
HETATM   35  C20 UNL     1      -5.278   0.783  -0.232  1.00  0.00           C  
HETATM   36  C21 UNL     1      -5.722   1.821   0.536  1.00  0.00           C  
HETATM   37  C22 UNL     1      -5.512   3.193   0.045  1.00  0.00           C  
HETATM   38  O15 UNL     1      -4.869   3.188  -1.169  1.00  0.00           O  
HETATM   39  C23 UNL     1      -6.388   1.452   1.813  1.00  0.00           C  
HETATM   40  O16 UNL     1      -6.959   2.623   2.321  1.00  0.00           O  
HETATM   41  C24 UNL     1      -7.548   0.532   1.396  1.00  0.00           C  
HETATM   42  O17 UNL     1      -8.158  -0.018   2.518  1.00  0.00           O  
HETATM   43  C25 UNL     1      -7.086  -0.556   0.501  1.00  0.00           C  
HETATM   44  O18 UNL     1      -7.657  -0.398  -0.759  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.585  -2.922   1.630  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.011  -3.483   2.162  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.332  -1.782   2.412  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.277  -3.229   0.104  1.00  0.00           H  
HETATM   49  H5  UNL     1      -1.129  -2.304  -1.115  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.677  -2.310  -1.307  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.817  -2.620   0.581  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.029  -1.049   2.379  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.394  -0.955   1.734  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.091   1.028   2.096  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.600   0.720   0.244  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.140   1.320   0.523  1.00  0.00           H  
HETATM   57  H13 UNL     1       7.566  -0.500   0.272  1.00  0.00           H  
HETATM   58  H14 UNL     1       5.768  -1.809   1.187  1.00  0.00           H  
HETATM   59  H15 UNL     1       5.300  -0.486   2.332  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.016  -1.339   2.339  1.00  0.00           H  
HETATM   61  H17 UNL     1       9.183   1.136   0.538  1.00  0.00           H  
HETATM   62  H18 UNL     1       9.007   3.613   0.927  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.484   2.416  -1.239  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.189   4.150  -1.105  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.927   2.083  -1.692  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.083   0.684  -2.888  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.538   1.249  -1.623  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.315  -0.661  -2.815  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.216  -0.208  -2.833  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.763  -2.594  -2.748  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.517   0.401  -1.175  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.134   0.727  -2.820  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.724  -2.270  -2.592  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.577  -0.194  -3.399  1.00  0.00           H  
HETATM   75  H31 UNL     1      -4.130  -3.144  -1.125  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.968  -2.138  -0.910  1.00  0.00           H  
HETATM   77  H33 UNL     1      -5.126  -0.623   1.393  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.794   0.993  -1.174  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.501   3.701   0.015  1.00  0.00           H  
HETATM   80  H36 UNL     1      -4.831   3.704   0.788  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.479   3.580  -1.854  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.716   0.961   2.529  1.00  0.00           H  
HETATM   83  H39 UNL     1      -7.836   2.386   2.695  1.00  0.00           H  
HETATM   84  H40 UNL     1      -8.248   1.197   0.853  1.00  0.00           H  
HETATM   85  H41 UNL     1      -8.988  -0.459   2.205  1.00  0.00           H  
HETATM   86  H42 UNL     1      -7.413  -1.529   0.908  1.00  0.00           H  
HETATM   87  H43 UNL     1      -7.234   0.413  -1.163  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   32   48
CONECT    3    4
CONECT    4    5   28   49
CONECT    5    6
CONECT    6    7   26   50
CONECT    7    8   10   51
CONECT    8    9   52   53
CONECT    9   54
CONECT   10   11
CONECT   11   12   24   55
CONECT   12   13
CONECT   13   14   22   56
CONECT   14   15   17   57
CONECT   15   16   58   59
CONECT   16   60
CONECT   17   18
CONECT   18   19   20   61
CONECT   19   62
CONECT   20   21   22   63
CONECT   21   64
CONECT   22   23   65
CONECT   23   66
CONECT   24   25   26   67
CONECT   25   68
CONECT   26   27   69
CONECT   27   70
CONECT   28   29   30   71
CONECT   29   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   75
CONECT   33   34   76
CONECT   34   35   43   77
CONECT   35   36   36   78
CONECT   36   37   39
CONECT   37   38   79   80
CONECT   38   81
CONECT   39   40   41   82
CONECT   40   83
CONECT   41   42   43   84
CONECT   42   85
CONECT   43   44   86
CONECT   44   87
END

HMDB0248185
     RDKit          3D
Alpha-Acarbose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -3.5271   -2.5942    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -2.3486    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -1.3045    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -1.2629   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -0.6033   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.2995   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.5363    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.7498    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.6084    1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.3217    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.1407   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.2661   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6607   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    0.0366    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.9634    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -1.4749    2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    1.0812    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    1.7595    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711    2.8408    1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557    2.3208   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    3.6179   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    1.4319   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260    0.4816   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    0.2011   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.2230   -2.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -0.7347   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.8187   -2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -0.5181   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.1978   -2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.4744   -1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -0.8631   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -2.0561   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -1.6575   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -0.5523    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    0.7829   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    1.8210    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    3.1929    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    3.1885   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    1.4518    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.6232    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477    0.5323    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582   -0.0184    2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859   -0.5561    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6569   -0.3979   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.9225    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -3.4828    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.7823    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -3.2286    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -2.3043   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -2.3102   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.6205    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -1.0490    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939   -0.9545    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.0281    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.7201    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.3197    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662   -0.4998    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.8093    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   -0.4859    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.3390    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    1.1360    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    3.6127    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.4161   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    4.1503   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.0829   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.6836   -2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.2491   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.6611   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.2078   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -2.5937   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.4012   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.7271   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.2699   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774   -0.1936   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -3.1441   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -2.1376   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -0.6228    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939    0.9925   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008    3.7008    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310    3.7043    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    3.5800   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.9609    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    2.3861    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    1.1975    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9881   -0.4585    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132   -1.5293    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    0.4131   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32  2  1  0
 43 34  1  0
 26  6  1  0
 22 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Acarbose	Generator
Α-acarbose	Generator
Bay g 5421	HMDB
Glumida	HMDB
Prandase	HMDB
Precose	HMDB
Glucor	HMDB
Glucobay	HMDB

Chemical Formula

C₂₅H₄₃NO₁₈

Average Molecular Weight

645.608

Monoisotopic Molecular Weight

645.248013549

IUPAC Name

5-({5-[(3,4-dihydroxy-6-methyl-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-(hydroxymethyl)oxane-2,3,4-triol

Traditional Name

acarbose

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3

InChI Key

XUFXOAAUWZOOIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Oligosaccharide
Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclitol or derivatives
Oxane
1,2-aminoalcohol
Hemiacetal
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Acetal
Oxacycle
Secondary aliphatic amine
Polyol
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-7.6	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	321.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	236.737	30932474
DeepCCS	[M-H]-	234.342	30932474
DeepCCS	[M-2H]-	267.225	30932474
DeepCCS	[M+Na]+	242.65	30932474
AllCCS	[M+H]+	239.0	32859911
AllCCS	[M+H-H2O]+	238.4	32859911
AllCCS	[M+NH4]+	239.5	32859911
AllCCS	[M+Na]+	239.6	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	231.7	32859911
AllCCS	[M+HCOO]-	233.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alpha-Acarbose	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	4340.7	Standard polar	33892256
Alpha-Acarbose	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	4991.7	Standard non polar	33892256
Alpha-Acarbose	CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	5584.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alpha-Acarbose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 10V, Positive-QTOF	splash10-0f6t-0204209000-7d57cc67074b07ccd03b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 20V, Positive-QTOF	splash10-0uka-0619303000-e56c980cc818f02a6709	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 40V, Positive-QTOF	splash10-0002-0913000000-f1be4304e9aec6c82c90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 10V, Negative-QTOF	splash10-0006-0005029000-675da1aecb17e8b7ddeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 20V, Negative-QTOF	splash10-0udi-1109001000-e44086ecc78fe7dc7af6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alpha-Acarbose 40V, Negative-QTOF	splash10-0a4i-8911010000-02edaec0a99cada585e8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3632565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acarbose

METLIN ID

Not Available

PubChem Compound

4432690

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alpha-Acarbose (HMDB0248185)

MOL for HMDB0248185 (Alpha-Acarbose)

3D MOL for HMDB0248185 (Alpha-Acarbose)

3D SDF for HMDB0248185 (Alpha-Acarbose)

3D-SDF for HMDB0248185 (Alpha-Acarbose)

PDB for HMDB0248185 (Alpha-Acarbose)

3D PDB for HMDB0248185 (Alpha-Acarbose)

SMILES for HMDB0248185 (Alpha-Acarbose)

INCHI for HMDB0248185 (Alpha-Acarbose)

Structure for HMDB0248185 (Alpha-Acarbose)

3D Structure for HMDB0248185 (Alpha-Acarbose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra