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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:30:28 UTC

Update Date

2021-09-26 23:05:16 UTC

HMDB ID

HMDB0252583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galactosylpyridinoline

Description

4-(2-amino-2-carboxylatoethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 4-(2-amino-2-carboxylatoethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Galactosylpyridinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galactosylpyridinoline 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


  Mrv1652309112112302D          

 41 42  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 N   0  3  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
    0.0000   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
M  CHG  2   6   1  40  -1
M  END

HMDB0252583
     RDKit          3D
Galactosylpyridinoline
 79 80  0  0  0  0  0  0  0  0999 V2000
    6.1969    0.1796    1.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.4336    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.1014    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.4200    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.0505   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    0.9590   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.7640   -1.4402 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5069    1.7194   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    1.5546   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    2.6708   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6714   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.7996   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    5.0727   -0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    3.6630   -2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    2.6265   -2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    4.7160   -3.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.3614   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.3370    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -0.6033    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.2055    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.1963    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    0.7787    2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.2751    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.3219    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.7848    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -3.8608    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.6143    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.4516    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.3644   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -1.3145   -1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -2.4418   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.1110   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -2.1434   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.1109    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.8059   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -4.1172    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -5.3460    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -3.6626    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    2.0210    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075    1.3273    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    3.3193   -0.0074 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2556   -0.5698    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.2817    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.1218    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    0.4941   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    2.0414   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.4125    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.2117    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    1.8783    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    1.6214   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.7766   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.7003    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.6105   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.6685   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.7576    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.7373   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    3.7536   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    5.7838   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    5.3469    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    4.9704   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.2249    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6785    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.2666    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7479    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.1547    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.8355    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -3.3421    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.0986   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -4.0826    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.8670   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -1.9366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5489   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.1772   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -1.6959   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -2.7421   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.6636    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -4.5659   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -4.1140    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -3.4653    0.0214 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
 32  5  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 21 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
 31 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 38 79  1  0
M  CHG  2   7   1  41  -1
M  END


  Mrv1652309112112302D          

 41 42  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 N   0  3  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
    0.0000   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
M  CHG  2   6   1  40  -1
M  END
> <DATABASE_ID>
HMDB0252583

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N4O13/c25-13(21(34)35)3-1-10-6-28(8-16(30)12(10)5-15(27)23(38)39)7-11(2-4-14(26)22(36)37)40-24-20(33)19(32)18(31)17(9-29)41-24/h6,8,11,13-15,17-20,24,29,31-33H,1-5,7,9,25-27H2,(H3-,30,34,35,36,37,38,39)

> <INCHI_KEY>
JSIZNMXPORTGJM-UHFFFAOYSA-N

> <FORMULA>
C24H38N4O13

> <MOLECULAR_WEIGHT>
590.583

> <EXACT_MASS>
590.2435373

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.178707054234806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-14.569244778855472

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.2534313782317517

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7447749250378095

> <JCHEM_PKA_STRONGEST_BASIC>
9.901801088804941

> <JCHEM_POLAR_SURFACE_AREA>
316.28

> <JCHEM_REFRACTIVITY>
147.2576

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252583
     RDKit          3D
Galactosylpyridinoline
 79 80  0  0  0  0  0  0  0  0999 V2000
    6.1969    0.1796    1.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.4336    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.1014    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.4200    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.0505   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    0.9590   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.7640   -1.4402 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5069    1.7194   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    1.5546   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    2.6708   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6714   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.7996   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    5.0727   -0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    3.6630   -2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    2.6265   -2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    4.7160   -3.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.3614   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.3370    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -0.6033    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.2055    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.1963    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    0.7787    2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.2751    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.3219    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.7848    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -3.8608    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.6143    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.4516    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.3644   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -1.3145   -1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -2.4418   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.1110   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -2.1434   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.1109    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.8059   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -4.1172    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -5.3460    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -3.6626    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    2.0210    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075    1.3273    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    3.3193   -0.0074 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2556   -0.5698    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.2817    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.1218    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    0.4941   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    2.0414   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.4125    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.2117    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    1.8783    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    1.6214   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.7766   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.7003    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.6105   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.6685   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.7576    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.7373   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    3.7536   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    5.7838   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    5.3469    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    4.9704   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.2249    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6785    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.2666    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7479    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.1547    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.8355    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -3.3421    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.0986   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -4.0826    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.8670   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -1.9366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5489   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.1772   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -1.6959   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -2.7421   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.6636    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -4.5659   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -4.1140    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -3.4653    0.0214 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
 32  5  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 21 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
 31 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 38 79  1  0
M  CHG  2   7   1  41  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O-1
HETATM   41  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28    4                                                            
CONECT   29    3   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0252583
HETATM    1  N1  UNL     1       6.197   0.180   1.753  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.813   1.434   1.142  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.794   1.101   0.055  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.594   0.420   0.668  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.556   0.050  -0.313  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.504   0.959  -0.529  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.545   0.764  -1.440  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -0.507   1.719  -1.676  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.736   1.555  -0.833  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.685   2.671  -1.270  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.980   2.671  -0.536  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.894   3.800  -0.974  1.00  0.00           C  
HETATM   13  N3  UNL     1      -4.257   5.073  -0.739  1.00  0.00           N  
HETATM   14  C11 UNL     1      -5.336   3.663  -2.367  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.916   2.626  -2.764  1.00  0.00           O  
HETATM   16  O2  UNL     1      -5.099   4.716  -3.248  1.00  0.00           O  
HETATM   17  O3  UNL     1      -2.392   0.361  -1.013  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.593  -0.337   0.174  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.923  -0.603   0.418  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.161  -1.205   1.625  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.173  -0.196   2.724  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.140   0.779   2.568  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.139  -2.275   1.962  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.811  -3.322   2.588  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.507  -2.785   0.686  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.677  -3.861   0.923  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.769  -1.614   0.068  1.00  0.00           C  
HETATM   28  O8  UNL     1      -0.603  -1.452   0.798  1.00  0.00           O  
HETATM   29  C18 UNL     1       0.629  -0.364  -2.156  1.00  0.00           C  
HETATM   30  C19 UNL     1       1.640  -1.315  -1.999  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.657  -2.442  -2.769  1.00  0.00           O  
HETATM   32  C20 UNL     1       2.646  -1.111  -1.045  1.00  0.00           C  
HETATM   33  C21 UNL     1       3.681  -2.143  -0.842  1.00  0.00           C  
HETATM   34  C22 UNL     1       3.395  -3.111   0.270  1.00  0.00           C  
HETATM   35  N4  UNL     1       2.141  -3.806  -0.049  1.00  0.00           N  
HETATM   36  C23 UNL     1       4.508  -4.117   0.382  1.00  0.00           C  
HETATM   37  O10 UNL     1       4.321  -5.346   0.197  1.00  0.00           O  
HETATM   38  O11 UNL     1       5.781  -3.663   0.701  1.00  0.00           O  
HETATM   39  C24 UNL     1       6.983   2.021   0.459  1.00  0.00           C  
HETATM   40  O12 UNL     1       8.007   1.327   0.300  1.00  0.00           O  
HETATM   41  O13 UNL     1       6.970   3.319  -0.007  1.00  0.00           O1-
HETATM   42  H1  UNL     1       6.256  -0.570   1.038  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.061   0.282   2.303  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.371   2.122   1.893  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.308   0.494  -0.695  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.403   2.041  -0.409  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.854  -0.413   1.316  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.143   1.212   1.346  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.448   1.878   0.066  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.836   1.621  -2.737  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.112   2.777  -1.624  1.00  0.00           H  
HETATM   52  H11 UNL     1      -1.496   1.700   0.263  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.890   2.611  -2.355  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.189   3.668  -1.123  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.851   2.758   0.558  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.579   1.737  -0.752  1.00  0.00           H  
HETATM   57  H16 UNL     1      -5.786   3.754  -0.306  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.576   5.784  -1.424  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.392   5.347   0.255  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.200   4.970  -3.594  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.192   0.225   1.044  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.178  -1.678   1.558  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.174   0.267   2.824  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.339  -0.748   3.696  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.334   1.155   3.468  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.362  -1.835   2.608  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.726  -3.342   2.211  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.283  -3.099  -0.041  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.657  -4.083   1.878  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.531  -1.867  -0.968  1.00  0.00           H  
HETATM   71  H30 UNL     1       0.152  -1.937   0.400  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.144  -0.549  -2.909  1.00  0.00           H  
HETATM   73  H32 UNL     1       2.298  -3.177  -2.758  1.00  0.00           H  
HETATM   74  H33 UNL     1       4.690  -1.696  -0.579  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.915  -2.742  -1.748  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.310  -2.664   1.271  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.363  -4.566  -0.717  1.00  0.00           H  
HETATM   78  H37 UNL     1       1.697  -4.114   0.830  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.494  -3.465   0.021  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3   39   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6   32
CONECT    6    7   49
CONECT    7    8   29   29
CONECT    8    9   50   51
CONECT    9   10   17   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   14   57
CONECT   13   58   59
CONECT   14   15   15   16
CONECT   16   60
CONECT   17   18
CONECT   18   19   27   61
CONECT   19   20
CONECT   20   21   23   62
CONECT   21   22   63   64
CONECT   22   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   70
CONECT   28   71
CONECT   29   30   72
CONECT   30   31   32   32
CONECT   31   73
CONECT   32   33
CONECT   33   34   74   75
CONECT   34   35   36   76
CONECT   35   77   78
CONECT   36   37   37   38
CONECT   38   79
CONECT   39   40   40   41
END

HMDB0252583
     RDKit          3D
Galactosylpyridinoline
 79 80  0  0  0  0  0  0  0  0999 V2000
    6.1969    0.1796    1.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127    1.4336    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.1014    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.4200    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.0505   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    0.9590   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    0.7640   -1.4402 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5069    1.7194   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    1.5546   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    2.6708   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6714   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.7996   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    5.0727   -0.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363    3.6630   -2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    2.6265   -2.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    4.7160   -3.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.3614   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.3370    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -0.6033    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.2055    1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.1963    2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    0.7787    2.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.2751    1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -3.3219    2.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -2.7848    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -3.8608    0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.6143    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -1.4516    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.3644   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -1.3145   -1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -2.4418   -2.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.1110   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -2.1434   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.1109    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.8059   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -4.1172    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -5.3460    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -3.6626    0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    2.0210    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075    1.3273    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    3.3193   -0.0074 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2556   -0.5698    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.2817    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.1218    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081    0.4941   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    2.0414   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.4125    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.2117    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    1.8783    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    1.6214   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    2.7766   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    1.7003    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    2.6105   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    3.6685   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.7576    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.7373   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    3.7536   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    5.7838   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    5.3469    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    4.9704   -3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.2249    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6785    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.2666    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.7479    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.1547    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.8355    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -3.3421    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.0986   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -4.0826    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -1.8670   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -1.9366    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5489   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.1772   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -1.6959   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -2.7421   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -2.6636    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -4.5659   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -4.1140    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941   -3.4653    0.0214 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  7 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
 32  5  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 21 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
 31 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 38 79  1  0
M  CHG  2   7   1  41  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈N₄O₁₃

Average Molecular Weight

590.583

Monoisotopic Molecular Weight

590.2435373

IUPAC Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

Traditional Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentyl)-5-hydroxypyridin-1-ium

CAS Registry Number

Not Available

SMILES

NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C24H38N4O13/c25-13(21(34)35)3-1-10-6-28(8-16(30)12(10)5-15(27)23(38)39)7-11(2-4-14(26)22(36)37)40-24-20(33)19(32)18(31)17(9-29)41-24/h6,8,11,13-15,17-20,24,29,31-33H,1-5,7,9,25-27H2,(H3-,30,34,35,36,37,38,39)

InChI Key

JSIZNMXPORTGJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Hydroxypyridine
Aralkylamine
Monosaccharide
Oxane
Pyridine
Pyridinium
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic salt
Alcohol
Organic zwitterion
Carbonyl group
Primary amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-3.7	ALOGPS
logP	-15	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.74	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	316.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	147.26 m³·mol⁻¹	ChemAxon
Polarizability	58.18 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 Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.776	30932474
DeepCCS	[M-H]-	224.402	30932474
DeepCCS	[M-2H]-	257.642	30932474
DeepCCS	[M+Na]+	232.632	30932474
AllCCS	[M+H]+	228.5	32859911
AllCCS	[M+H-H2O]+	227.5	32859911
AllCCS	[M+NH4]+	229.5	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	212.0	32859911
AllCCS	[M+Na-2H]-	212.4	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactosylpyridinoline	NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O	5340.9	Standard polar	33892256
Galactosylpyridinoline	NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O	4401.2	Standard non polar	33892256
Galactosylpyridinoline	NC(CCC(C[N+]1=CC(O)=C(CC(N)C(O)=O)C(CCC(N)C([O-])=O)=C1)OC1OC(CO)C(O)C(O)C1O)C(O)=O	5215.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galactosylpyridinoline,4TMS,isomer #192	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	4649.8	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #192	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	4544.9	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #192	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	7595.9	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #195	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	4683.0	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #195	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	4580.4	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #195	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(N)C(=O)O)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(=O)O[Si](C)(C)C	7636.4	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #281	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4846.1	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #281	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4644.2	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #281	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	7650.9	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #300	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4858.3	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #300	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4705.1	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #300	C[Si](C)(C)OC(=O)C(N)CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	7704.3	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #304	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)O	4997.7	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #304	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)O	4775.9	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #304	C[Si](C)(C)NC(CCC(C[N+]1=CC(O)=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)C(=O)[O-])=C1)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)O	7434.4	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC(CCC(N)C(=O)O)C[N+]2=CC(CCC(N)C(=O)[O-])=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4894.7	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC(CCC(N)C(=O)O)C[N+]2=CC(CCC(N)C(=O)[O-])=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4756.2	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC(CCC(N)C(=O)O)C[N+]2=CC(CCC(N)C(=O)[O-])=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	7888.3	Standard polar	33892256
Galactosylpyridinoline,4TMS,isomer #98	C[Si](C)(C)OC(=O)C(CC1=C(CCC(N)C(=O)[O-])C=[N+](CC(CCC(N)C(=O)O)OC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4881.9	Semi standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #98	C[Si](C)(C)OC(=O)C(CC1=C(CCC(N)C(=O)[O-])C=[N+](CC(CCC(N)C(=O)O)OC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4764.4	Standard non polar	33892256
Galactosylpyridinoline,4TMS,isomer #98	C[Si](C)(C)OC(=O)C(CC1=C(CCC(N)C(=O)[O-])C=[N+](CC(CCC(N)C(=O)O)OC2OC(CO)C(O)C(O)C2O)C=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7893.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactosylpyridinoline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

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

11239142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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)

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 Galactosylpyridinoline (HMDB0252583)

MOL for HMDB0252583 (Galactosylpyridinoline)

3D MOL for HMDB0252583 (Galactosylpyridinoline)

3D SDF for HMDB0252583 (Galactosylpyridinoline)

3D-SDF for HMDB0252583 (Galactosylpyridinoline)

PDB for HMDB0252583 (Galactosylpyridinoline)

3D PDB for HMDB0252583 (Galactosylpyridinoline)

SMILES for HMDB0252583 (Galactosylpyridinoline)

INCHI for HMDB0252583 (Galactosylpyridinoline)

Structure for HMDB0252583 (Galactosylpyridinoline)

3D Structure for HMDB0252583 (Galactosylpyridinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra