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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:33 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029923

Secondary Accession Numbers

HMDB29923

Metabolite Identification

Common Name

Xanthan

Description

Xanthan is an emulsion stabilizing and gelling agent Since xanthan gum is sometimes produced by a bacterium that is fed corn to grow, some people allergic to corn may also react to it[citation needed]. Yellow Phrygian Husk is a common source of bacterium in which xanthan gum is created. However, some xanthan gum is not corn-derived. Xanthan gum is a common ingredient in fake blood recipes, and in Gunge. Xanthan gum is a polysaccharide used as a food additive and rheology modifier. It is produced by fermentation of glucose or sucrose by the Xanthomonas campestris bacterium

Structure

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


  Mrv0541 05061304552D          

 67 72  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -0.7145    6.1875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    2.1434   -0.4125    0.0000 C   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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.0942    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
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  1  0  0  0  0
 32 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 28  1  0  0  0  0
 36  2  1  0  0  0  0
 36 35  1  0  0  0  0
 37  3  1  0  0  0  0
 38  4  1  0  0  0  0
 39  8  2  0  0  0  0
 40 14  1  0  0  0  0
 41 15  1  0  0  0  0
 42 16  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 19  1  0  0  0  0
 46 20  1  0  0  0  0
 47 21  1  0  0  0  0
 48 22  1  0  0  0  0
 49 30  2  0  0  0  0
 50 30  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53  5  1  0  0  0  0
 53  8  1  0  0  0  0
 54  6  1  0  0  0  0
 54 36  1  0  0  0  0
 55 10  1  0  0  0  0
 55 13  1  0  0  0  0
 56  9  1  0  0  0  0
 56 31  1  0  0  0  0
 57 11  1  0  0  0  0
 57 34  1  0  0  0  0
 58 12  1  0  0  0  0
 58 32  1  0  0  0  0
 59 25  1  0  0  0  0
 59 31  1  0  0  0  0
 60 27  1  0  0  0  0
 60 32  1  0  0  0  0
 61 26  1  0  0  0  0
 61 34  1  0  0  0  0
 62 28  1  0  0  0  0
 62 33  1  0  0  0  0
 63 29  1  0  0  0  0
 63 33  1  0  0  0  0
 64 23  1  0  0  0  0
 64 36  1  0  0  0  0
 65 24  1  0  0  0  0
 66  7  1  0  0  0  0
 67 65  1  0  0  0  0
M  END

HMDB0029923
     RDKit          3D
Xanthan
125130  0  0  0  0  0  0  0  0999 V2000
   -1.3685    0.2744   -7.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.1714   -6.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.6434   -5.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.4536   -5.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.8162   -4.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -3.2556   -4.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.6685   -2.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -3.0151   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.8131   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.9545   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731   -1.9475   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.5704   -2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -2.6994    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961   -2.4502    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255   -0.7185    0.2328 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -2.7223    1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -1.6516    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -2.1707    2.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   -2.7994    3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.9387    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    0.1769    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    1.3791    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.0642   -1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    3.2985   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    3.2408   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    4.5548   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    4.1868   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    5.4800   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    6.6568   -0.4534 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    3.5299    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    4.3568    2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    2.1933    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    1.5349    2.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -3.0354   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.1377   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.6773    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -2.2181    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -1.1592    2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.1453    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.1918    2.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.2071    0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -1.4291    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -0.6081    1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    0.1087    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    1.3919    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    2.1265    2.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    3.4058    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    4.1237    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    3.4358    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    4.3612    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    2.8893    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    2.2423    1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    3.0433   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    2.3005    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    1.4585    2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    0.1035    3.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.2420    4.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -0.6039    2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -0.3579    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.8416    1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -3.8067    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.6636    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -3.7793   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.7813   -3.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -3.2224   -3.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -3.4592   -4.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -3.0166   -5.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.0062   -7.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -0.1169   -8.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    1.3897   -7.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.1623   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -1.5574   -4.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -3.8839   -4.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -3.7431   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.9868   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983   -0.9032   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -3.3360   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -3.7830   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -3.1017    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173   -2.8237   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -0.2153    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9047    0.1970   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -0.9993    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -2.9485    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109   -1.3903    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -2.1110    4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.6846    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.2712    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.7582   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    2.7297    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304552D          

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M  END
> <DATABASE_ID>
HMDB0029923

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2C(O)C(CP)OC(CO)C2OC2OC(CO)C(OP)C(O)C2O)C(OC2OC(C(OC3OC4COC(C)(OC4C(O)C3O)C(O)=O)C(O)C2O)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)

> <INCHI_KEY>
KCOUXTVJDWNYJS-UHFFFAOYSA-N

> <FORMULA>
C36H58O29P2

> <MOLECULAR_WEIGHT>
1016.7758

> <EXACT_MASS>
1016.253898918

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
91.98555578750177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(acetyloxy)methyl]-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-(phosphanyloxy)oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-8.8183

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2845457817476333

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6183487270695265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.687504319038635

> <JCHEM_POLAR_SURFACE_AREA>
434.1900000000002

> <JCHEM_REFRACTIVITY>
202.93230000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(acetyloxy)methyl]-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-(phosphanyloxy)oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029923
     RDKit          3D
Xanthan
125130  0  0  0  0  0  0  0  0999 V2000
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   -2.1739   -1.8162   -4.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860  -3.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.850  -2.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.840  -3.222   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.377  -0.595   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0       8.002  15.400   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      -4.001  13.090   0.000  0.00  0.00           P+0
CONECT    1    8                                                            
CONECT    2   36                                                            
CONECT    3    9   37                                                       
CONECT    4   10   38                                                       
CONECT    5   11   53                                                       
CONECT    6   12   54                                                       
CONECT    7   13   66                                                       
CONECT    8    1   39   53                                                  
CONECT    9    3   24   56                                                  
CONECT   10    4   25   55                                                  
CONECT   11    5   14   57                                                  
CONECT   12    6   23   58                                                  
CONECT   13    7   15   55                                                  
CONECT   14   11   16   40                                                  
CONECT   15   13   26   41                                                  
CONECT   16   14   28   42                                                  
CONECT   17   20   23   43                                                  
CONECT   18   21   24   44                                                  
CONECT   19   22   27   45                                                  
CONECT   20   17   32   46                                                  
CONECT   21   18   31   47                                                  
CONECT   22   19   33   48                                                  
CONECT   23   12   17   64                                                  
CONECT   24    9   18   65                                                  
CONECT   25   10   26   59                                                  
CONECT   26   15   25   61                                                  
CONECT   27   19   29   60                                                  
CONECT   28   16   34   62                                                  
CONECT   29   27   30   63                                                  
CONECT   30   29   49   50                                                  
CONECT   31   21   56   59                                                  
CONECT   32   20   58   60                                                  
CONECT   33   22   62   63                                                  
CONECT   34   28   57   61                                                  
CONECT   35   36   51   52                                                  
CONECT   36    2   35   54   64                                             
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    8                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   30                                                            
CONECT   50   30                                                            
CONECT   51   35                                                            
CONECT   52   35                                                            
CONECT   53    5    8                                                       
CONECT   54    6   36                                                       
CONECT   55   10   13                                                       
CONECT   56    9   31                                                       
CONECT   57   11   34                                                       
CONECT   58   12   32                                                       
CONECT   59   25   31                                                       
CONECT   60   27   32                                                       
CONECT   61   26   34                                                       
CONECT   62   28   33                                                       
CONECT   63   29   33                                                       
CONECT   64   23   36                                                       
CONECT   65   24   67                                                       
CONECT   66    7                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0029923
HETATM    1  C1  UNL     1      -1.368   0.274  -7.508  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.856  -0.171  -6.165  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.465   0.643  -5.394  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.681  -1.454  -5.695  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.174  -1.816  -4.397  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.871  -3.256  -4.092  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.322  -3.669  -2.874  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.755  -3.015  -1.772  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.421  -1.813  -1.547  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.304  -1.955  -0.537  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.773  -1.948  -1.090  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.830  -2.570  -2.314  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.526  -2.699   0.010  1.00  0.00           C  
HETATM   14  C9  UNL     1      -6.996  -2.450   0.007  1.00  0.00           C  
HETATM   15  P1  UNL     1      -7.526  -0.718   0.233  1.00  0.00           P  
HETATM   16  O6  UNL     1      -4.903  -2.722   1.214  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.189  -1.652   1.648  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.144  -2.171   2.630  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.726  -2.799   3.717  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.383  -0.939   0.557  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.025   0.177   0.098  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.339   1.379   0.150  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.449   2.064  -1.026  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.886   3.298  -1.069  1.00  0.00           C  
HETATM   25  C15 UNL     1      -1.391   3.241  -0.869  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.881   4.555  -0.939  1.00  0.00           O  
HETATM   27  C16 UNL     1      -3.550   4.187  -0.032  1.00  0.00           C  
HETATM   28  O11 UNL     1      -3.112   5.480  -0.081  1.00  0.00           O  
HETATM   29  P2  UNL     1      -4.297   6.657  -0.453  1.00  0.00           P  
HETATM   30  C17 UNL     1      -3.354   3.530   1.328  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.864   4.357   2.300  1.00  0.00           O  
HETATM   32  C18 UNL     1      -4.055   2.193   1.239  1.00  0.00           C  
HETATM   33  O13 UNL     1      -4.022   1.535   2.473  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.286  -3.035  -1.757  1.00  0.00           C  
HETATM   35  O14 UNL     1       0.191  -2.138  -0.797  1.00  0.00           O  
HETATM   36  C20 UNL     1       0.762  -2.677   0.319  1.00  0.00           C  
HETATM   37  O15 UNL     1       0.242  -2.218   1.481  1.00  0.00           O  
HETATM   38  C21 UNL     1       0.846  -1.159   2.122  1.00  0.00           C  
HETATM   39  C22 UNL     1       0.698   0.145   1.438  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.148   1.192   2.014  1.00  0.00           O  
HETATM   41  O17 UNL     1       0.090   0.207   0.216  1.00  0.00           O  
HETATM   42  C23 UNL     1       2.313  -1.429   2.433  1.00  0.00           C  
HETATM   43  O18 UNL     1       3.096  -0.608   1.720  1.00  0.00           O  
HETATM   44  C24 UNL     1       4.112   0.109   2.336  1.00  0.00           C  
HETATM   45  O19 UNL     1       4.193   1.392   1.989  1.00  0.00           O  
HETATM   46  C25 UNL     1       5.241   2.127   2.367  1.00  0.00           C  
HETATM   47  C26 UNL     1       5.389   3.406   1.529  1.00  0.00           C  
HETATM   48  O20 UNL     1       6.427   4.124   2.095  1.00  0.00           O  
HETATM   49  C27 UNL     1       7.593   3.436   2.286  1.00  0.00           C  
HETATM   50  C28 UNL     1       8.612   4.361   2.907  1.00  0.00           C  
HETATM   51  C29 UNL     1       8.209   2.889   1.047  1.00  0.00           C  
HETATM   52  O21 UNL     1       9.271   2.242   1.205  1.00  0.00           O  
HETATM   53  O22 UNL     1       7.700   3.043  -0.223  1.00  0.00           O  
HETATM   54  O23 UNL     1       7.434   2.301   3.128  1.00  0.00           O  
HETATM   55  C30 UNL     1       6.601   1.458   2.415  1.00  0.00           C  
HETATM   56  C31 UNL     1       6.431   0.103   3.060  1.00  0.00           C  
HETATM   57  O24 UNL     1       5.784   0.242   4.290  1.00  0.00           O  
HETATM   58  C32 UNL     1       5.451  -0.604   2.096  1.00  0.00           C  
HETATM   59  O25 UNL     1       5.960  -0.358   0.831  1.00  0.00           O  
HETATM   60  C33 UNL     1       2.632  -2.842   1.810  1.00  0.00           C  
HETATM   61  O26 UNL     1       1.819  -3.807   2.340  1.00  0.00           O  
HETATM   62  C34 UNL     1       2.291  -2.664   0.311  1.00  0.00           C  
HETATM   63  O27 UNL     1       2.766  -3.779  -0.314  1.00  0.00           O  
HETATM   64  C35 UNL     1       0.349  -2.781  -3.072  1.00  0.00           C  
HETATM   65  O28 UNL     1       1.679  -3.222  -3.127  1.00  0.00           O  
HETATM   66  C36 UNL     1      -0.359  -3.459  -4.197  1.00  0.00           C  
HETATM   67  O29 UNL     1       0.061  -3.017  -5.428  1.00  0.00           O  
HETATM   68  H1  UNL     1      -0.332   0.006  -7.714  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.060  -0.117  -8.312  1.00  0.00           H  
HETATM   70  H3  UNL     1      -1.433   1.390  -7.538  1.00  0.00           H  
HETATM   71  H4  UNL     1      -1.623  -1.162  -3.655  1.00  0.00           H  
HETATM   72  H5  UNL     1      -3.242  -1.557  -4.381  1.00  0.00           H  
HETATM   73  H6  UNL     1      -2.322  -3.884  -4.880  1.00  0.00           H  
HETATM   74  H7  UNL     1      -2.085  -3.743  -0.927  1.00  0.00           H  
HETATM   75  H8  UNL     1      -3.203  -2.987  -0.097  1.00  0.00           H  
HETATM   76  H9  UNL     1      -5.098  -0.903  -1.179  1.00  0.00           H  
HETATM   77  H10 UNL     1      -5.442  -3.336  -2.352  1.00  0.00           H  
HETATM   78  H11 UNL     1      -5.441  -3.783  -0.367  1.00  0.00           H  
HETATM   79  H12 UNL     1      -7.430  -3.102   0.797  1.00  0.00           H  
HETATM   80  H13 UNL     1      -7.417  -2.824  -0.960  1.00  0.00           H  
HETATM   81  H14 UNL     1      -7.231  -0.215   1.561  1.00  0.00           H  
HETATM   82  H15 UNL     1      -6.905   0.197  -0.702  1.00  0.00           H  
HETATM   83  H16 UNL     1      -4.845  -0.999   2.214  1.00  0.00           H  
HETATM   84  H17 UNL     1      -2.568  -2.948   2.044  1.00  0.00           H  
HETATM   85  H18 UNL     1      -2.411  -1.390   2.897  1.00  0.00           H  
HETATM   86  H19 UNL     1      -3.901  -2.111   4.397  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.378  -0.685   0.900  1.00  0.00           H  
HETATM   88  H21 UNL     1      -2.318   1.271   0.558  1.00  0.00           H  
HETATM   89  H22 UNL     1      -3.088   3.758  -2.062  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.064   2.730   0.033  1.00  0.00           H  
HETATM   91  H24 UNL     1      -0.961   2.709  -1.744  1.00  0.00           H  
HETATM   92  H25 UNL     1      -0.525   4.792  -0.025  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.634   4.165  -0.242  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.436   6.459   0.432  1.00  0.00           H  
HETATM   95  H28 UNL     1      -3.828   8.007  -0.327  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.272   3.398   1.547  1.00  0.00           H  
HETATM   97  H30 UNL     1      -4.803   4.619   2.147  1.00  0.00           H  
HETATM   98  H31 UNL     1      -5.076   2.349   0.886  1.00  0.00           H  
HETATM   99  H32 UNL     1      -4.918   1.317   2.792  1.00  0.00           H  
HETATM  100  H33 UNL     1       0.003  -4.091  -1.464  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.554  -3.793   0.252  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.333  -1.069   3.098  1.00  0.00           H  
HETATM  103  H36 UNL     1       0.371   0.839  -0.504  1.00  0.00           H  
HETATM  104  H37 UNL     1       2.435  -1.557   3.485  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.965  -0.032   3.431  1.00  0.00           H  
HETATM  106  H39 UNL     1       5.085   2.521   3.414  1.00  0.00           H  
HETATM  107  H40 UNL     1       5.479   3.190   0.466  1.00  0.00           H  
HETATM  108  H41 UNL     1       4.451   3.972   1.674  1.00  0.00           H  
HETATM  109  H42 UNL     1       9.629   3.915   2.769  1.00  0.00           H  
HETATM  110  H43 UNL     1       8.620   5.355   2.445  1.00  0.00           H  
HETATM  111  H44 UNL     1       8.487   4.470   3.999  1.00  0.00           H  
HETATM  112  H45 UNL     1       8.331   2.947  -1.008  1.00  0.00           H  
HETATM  113  H46 UNL     1       6.991   1.256   1.394  1.00  0.00           H  
HETATM  114  H47 UNL     1       7.358  -0.453   3.187  1.00  0.00           H  
HETATM  115  H48 UNL     1       5.970   1.095   4.751  1.00  0.00           H  
HETATM  116  H49 UNL     1       5.441  -1.651   2.393  1.00  0.00           H  
HETATM  117  H50 UNL     1       6.147  -1.178   0.313  1.00  0.00           H  
HETATM  118  H51 UNL     1       3.664  -3.102   1.895  1.00  0.00           H  
HETATM  119  H52 UNL     1       2.134  -4.180   3.190  1.00  0.00           H  
HETATM  120  H53 UNL     1       2.710  -1.706   0.031  1.00  0.00           H  
HETATM  121  H54 UNL     1       3.510  -4.189   0.202  1.00  0.00           H  
HETATM  122  H55 UNL     1       0.343  -1.674  -3.248  1.00  0.00           H  
HETATM  123  H56 UNL     1       1.599  -4.227  -3.110  1.00  0.00           H  
HETATM  124  H57 UNL     1      -0.203  -4.571  -4.091  1.00  0.00           H  
HETATM  125  H58 UNL     1       0.581  -2.175  -5.319  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   71   72
CONECT    6    7   66   73
CONECT    7    8
CONECT    8    9   34   74
CONECT    9   10
CONECT   10   11   20   75
CONECT   11   12   13   76
CONECT   12   77
CONECT   13   14   16   78
CONECT   14   15   79   80
CONECT   15   81   82
CONECT   16   17
CONECT   17   18   20   83
CONECT   18   19   84   85
CONECT   19   86
CONECT   20   21   87
CONECT   21   22
CONECT   22   23   32   88
CONECT   23   24
CONECT   24   25   27   89
CONECT   25   26   90   91
CONECT   26   92
CONECT   27   28   30   93
CONECT   28   29
CONECT   29   94   95
CONECT   30   31   32   96
CONECT   31   97
CONECT   32   33   98
CONECT   33   99
CONECT   34   35   64  100
CONECT   35   36
CONECT   36   37   62  101
CONECT   37   38
CONECT   38   39   42  102
CONECT   39   40   40   41
CONECT   41  103
CONECT   42   43   60  104
CONECT   43   44
CONECT   44   45   58  105
CONECT   45   46
CONECT   46   47   55  106
CONECT   47   48  107  108
CONECT   48   49
CONECT   49   50   51   54
CONECT   50  109  110  111
CONECT   51   52   52   53
CONECT   53  112
CONECT   54   55
CONECT   55   56  113
CONECT   56   57   58  114
CONECT   57  115
CONECT   58   59  116
CONECT   59  117
CONECT   60   61   62  118
CONECT   61  119
CONECT   62   63  120
CONECT   63  121
CONECT   64   65   66  122
CONECT   65  123
CONECT   66   67  124
CONECT   67  125
END

HMDB0029923
     RDKit          3D
Xanthan
125130  0  0  0  0  0  0  0  0999 V2000
   -1.3685    0.2744   -7.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.1714   -6.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.6434   -5.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.4536   -5.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.8162   -4.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709   -3.2556   -4.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.6685   -2.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -3.0151   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.8131   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.9545   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731   -1.9475   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -2.5704   -2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -2.6994    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961   -2.4502    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255   -0.7185    0.2328 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -2.7223    1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -1.6516    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -2.1707    2.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255   -2.7994    3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
10H-9-Oxaanthracene	ChEBI
Dibenzo[a,e]pyran	ChEBI
Xanthene	ChEBI
Xanthenes	MeSH
9H-Xanthene	HMDB
Biozan R	HMDB, MeSH
Corn sugar gum	HMDB
e415	HMDB
Gum xanthan	HMDB
Xanthan gum	HMDB, MeSH
6-({6-[(acetyloxy)methyl]-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-(phosphanyloxy)oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-6-yl}oxy)-4,5-dihydroxyoxane-2-carboxylate	Generator, HMDB
Xanthan	MeSH

Chemical Formula

C₃₆H₅₈O₂₉P₂

Average Molecular Weight

1016.7758

Monoisotopic Molecular Weight

1016.253898918

IUPAC Name

6-({6-[(acetyloxy)methyl]-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-(phosphanyloxy)oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-[(acetyloxy)methyl]-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-(phosphanyloxy)oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3-({2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl}oxy)-4,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

11138-66-2

SMILES

CC(=O)OCC1OC(OC2C(O)C(CP)OC(CO)C2OC2OC(CO)C(OP)C(O)C2O)C(OC2OC(C(OC3OC4COC(C)(OC4C(O)C3O)C(O)=O)C(O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)

InChI Key

KCOUXTVJDWNYJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthene (CHEBI:10057 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029923)
Cytoplasm (HMDB: HMDB0029923)

Source

Exogenous

Exogenous (HMDB: HMDB0029923)

Food

Food (HMDB: HMDB0029923)

Endogenous

Endogenous (HMDB: HMDB0029923)

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
Water Solubility	111 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-8.8	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	434.19 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	202.93 m³·mol⁻¹	ChemAxon
Polarizability	91.99 Å³	ChemAxon
Number of Rings	6	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]+	282.861	30932474
DeepCCS	[M-H]-	280.607	30932474
DeepCCS	[M-2H]-	314.097	30932474
DeepCCS	[M+Na]+	288.601	30932474
AllCCS	[M+H]+	276.0	32859911
AllCCS	[M+H-H2O]+	276.9	32859911
AllCCS	[M+NH4]+	275.2	32859911
AllCCS	[M+Na]+	274.9	32859911
AllCCS	[M-H]-	299.8	32859911
AllCCS	[M+Na-2H]-	304.6	32859911
AllCCS	[M+HCOO]-	309.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.58 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9719 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	450.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2088.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	60.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	416.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	447.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	840.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	938.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	228.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1769.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	364.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	577.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	473.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	658.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 10V, Positive-QTOF	splash10-0a4j-2113542549-c8dd3e936835f19e1fd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 20V, Positive-QTOF	splash10-0a4i-0253962423-29f28f113a6aa92171d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 40V, Positive-QTOF	splash10-0a4i-1683951113-ab260b94d6f274915735	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 10V, Negative-QTOF	splash10-0a4j-9001410135-3630b3b0411d5f930f91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 20V, Negative-QTOF	splash10-0a4j-9122301215-fababf443d0e7e73ed0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 40V, Negative-QTOF	splash10-000i-9010200010-365c4ec1b155d12d35f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 10V, Positive-QTOF	splash10-014i-9110010157-b147f8c296bd6f5f7781	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 20V, Positive-QTOF	splash10-016u-3430030903-7f9774e946c2f9445814	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 40V, Positive-QTOF	splash10-004i-3910000000-1fc5ccecb800c61ff5c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 10V, Negative-QTOF	splash10-066r-9000000106-9ac1a50d4a70519d6dff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 20V, Negative-QTOF	splash10-0ar3-8311110129-f312c5757c40ab7dcfab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthan 40V, Negative-QTOF	splash10-0abc-9211072100-9facbc30af941b4c2ce9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

6840

KEGG Compound ID

C01464

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xanthene

METLIN ID

Not Available

PubChem Compound

7107

PDB ID

Not Available

ChEBI ID

10057

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

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

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

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

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

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

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

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

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

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

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

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

Showing metabocard for Xanthan (HMDB0029923)

MOL for HMDB0029923 (Xanthan)

3D MOL for HMDB0029923 (Xanthan)

3D SDF for HMDB0029923 (Xanthan)

3D-SDF for HMDB0029923 (Xanthan)

PDB for HMDB0029923 (Xanthan)

3D PDB for HMDB0029923 (Xanthan)

SMILES for HMDB0029923 (Xanthan)

INCHI for HMDB0029923 (Xanthan)

Structure for HMDB0029923 (Xanthan)

3D Structure for HMDB0029923 (Xanthan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes