MiMeDB: Showing metabocard for Maltotriose (MMDBc0000301)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 17:47:11 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000301

Metabolite Identification

Common Name

Maltotriose

Description

Maltotriose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Maltotriose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltotriose is a common oligosaccharide metabolite found in human urine after maltose ingestion or infusion (PMID: 6645121 ). Maltotriose is increased in glycogen storage disease II (OMIM: 232300 ) due to a mutation of the enzyme alpha-1,4-glucosidase (EC 3.2.1.20) (PMID: 4286143 ).

Structure

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


  Mrv1652309042000202D          

 34 36  0  0  1  0            999 V2000
   -0.5647   -0.4434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5647    0.3752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6525   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1554    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8717   -0.4434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1554   -1.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -2.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5843   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1983   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3473   -2.1755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0597   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    2.5243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    1.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0560   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    0.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.5243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8230    2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 31 34  1  4  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0001262
     RDKit          3D
Maltotriose
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9991   -0.8036   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -1.2087   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.5219   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7913   -0.9177   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -0.3013    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2820    0.6837   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.4317   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286    0.4505   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8442   -0.5110   -2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.8243   -1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.1261   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.6660   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0517    1.0766   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.3996    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9801   -0.3141   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2402   -1.1964   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -2.2850   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.9509   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444   -0.9324    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -1.8442    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.4504    1.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9946    1.0776    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.3365    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2779    2.3291    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.8181    0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    3.0004   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.6374    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016    1.5609    2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    0.3505    1.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0748    1.7296    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.2700    1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3360   -1.0932    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -1.0205    0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2150   -0.8415    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -1.5270   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9228   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -2.2957   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.5691   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.0311    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.4979    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.4803   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.3265   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.4660   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -2.4259   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.1404    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.3265    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.5071   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.5508   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.5641   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -3.1359   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.2965    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.7441    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.3314    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    2.0361    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388    1.8054    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    3.1043    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    1.9659    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.7926   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.5242    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    2.4744    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.3048    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9805    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    0.5622    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.7573    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -2.1101    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -1.6076    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  1
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END


  Mrv1652309042000202D          

 34 36  0  0  1  0            999 V2000
   -0.5647   -0.4434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5647    0.3752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6525   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1554    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8717   -0.4434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1554   -1.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    0.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -2.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5843   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -1.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1983   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3473   -2.1755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0597   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    2.5243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    1.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0560   -2.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761   -1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0364    0.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.5243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8230    2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 31 34  1  4  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000301

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1

> <INCHI_KEY>
FYGDTMLNYKFZSV-DZOUCCHMSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65392495671412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961306122075309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21522272414523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maltotriose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001262
     RDKit          3D
Maltotriose
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9991   -0.8036   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -1.2087   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.5219   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7913   -0.9177   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -0.3013    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2820    0.6837   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.4317   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286    0.4505   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8442   -0.5110   -2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.8243   -1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.1261   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.6660   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0517    1.0766   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.3996    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9801   -0.3141   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2402   -1.1964   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -2.2850   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.9509   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444   -0.9324    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -1.8442    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.4504    1.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9946    1.0776    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.3365    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2779    2.3291    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.8181    0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    3.0004   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.6374    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016    1.5609    2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    0.3505    1.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0748    1.7296    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.2700    1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3360   -1.0932    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -1.0205    0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2150   -0.8415    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -1.5270   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9228   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -2.2957   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.5691   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.0311    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.4979    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.4803   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.3265   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.4660   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -2.4259   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.1404    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.3265    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.5071   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.5508   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.5641   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -3.1359   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.2965    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.7441    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.3314    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    2.0361    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388    1.8054    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    3.1043    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    1.9659    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.7926   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.5242    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    2.4744    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.3048    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9805    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    0.5622    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.7573    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -2.1101    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -1.6076    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  1
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.054  -0.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.054   0.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.085  -1.564   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.290  -1.599   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.290   1.479   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.384   1.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.433  -2.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.627  -0.828   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.290  -3.141   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.627   0.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.714   0.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.771  -1.755   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.433  -4.061   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.957  -1.599   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.018   2.002   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.115  -2.526   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.771  -4.832   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.103  -4.832   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.190   3.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.115  -4.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.445  -1.762   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.771  -6.374   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.190   4.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.535   2.413   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.438  -4.832   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.782  -2.526   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.535   5.490   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.853   5.483   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.865   3.177   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.535   0.863   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.865   4.712   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.403   4.655   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.202   2.413   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.202   5.490   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   17                                                  
CONECT   21   16   26                                                       
CONECT   22   17                                                            
CONECT   23   19   27   28                                                  
CONECT   24   19   29   30                                                  
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   23   31                                                       
CONECT   28   23   32                                                       
CONECT   29   24   33   31                                                  
CONECT   30   24                                                            
CONECT   31   27   34   29                                                  
CONECT   32   28                                                            
CONECT   33   29                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0001262
HETATM    1  O1  UNL     1       6.999  -0.804  -2.151  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.675  -1.209  -2.026  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.114  -0.522  -0.801  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.791  -0.918  -0.664  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.115  -0.301   0.342  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.282   0.684  -0.234  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.951   0.432  -0.017  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.229   0.450  -1.344  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.844  -0.511  -2.336  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.714  -1.824  -1.888  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.108   0.126  -1.226  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.744   0.666  -0.146  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.052   1.077  -0.486  1.00  0.00           O  
HETATM   14  C8  UNL     1      -4.019   0.400   0.202  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.980  -0.314  -0.744  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.240  -1.196  -1.721  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.653  -2.285  -1.133  1.00  0.00           O  
HETATM   18  O8  UNL     1      -5.988  -0.951  -0.088  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.944  -0.932   1.274  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.025  -1.844   1.820  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.779   0.450   1.864  1.00  0.00           C  
HETATM   22  O10 UNL     1      -6.995   1.078   2.092  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.947   1.336   0.987  1.00  0.00           C  
HETATM   24  O11 UNL     1      -4.278   2.329   1.633  1.00  0.00           O  
HETATM   25  C14 UNL     1      -1.072   1.818   0.501  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.351   3.000  -0.211  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.392   1.637   0.754  1.00  0.00           C  
HETATM   28  O13 UNL     1       0.702   1.561   2.099  1.00  0.00           O  
HETATM   29  C16 UNL     1       3.966   0.350   1.386  1.00  0.00           C  
HETATM   30  O14 UNL     1       4.075   1.730   1.097  1.00  0.00           O  
HETATM   31  C17 UNL     1       5.298  -0.270   1.597  1.00  0.00           C  
HETATM   32  O15 UNL     1       5.336  -1.093   2.743  1.00  0.00           O  
HETATM   33  C18 UNL     1       5.843  -1.021   0.430  1.00  0.00           C  
HETATM   34  O16 UNL     1       7.215  -0.842   0.348  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.596  -1.527  -1.854  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.147  -0.923  -2.941  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.647  -2.296  -1.831  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.248   0.569  -0.856  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.434  -1.031   0.826  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.780  -0.498   0.564  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.313   1.480  -1.746  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.893  -0.326  -2.553  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.286  -0.466  -3.301  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.801  -2.426  -2.665  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.859  -0.140   0.630  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.518  -0.326   0.877  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.439   0.507  -1.360  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.549  -0.551  -2.296  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.994  -1.564  -2.449  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.987  -3.136  -1.493  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.950  -1.296   1.643  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.433  -2.744   1.725  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.266   0.331   2.841  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.799   2.036   2.264  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.639   1.805   0.234  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.186   3.104   1.036  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.555   1.966   1.512  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.934   2.793  -1.003  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.915   2.524   0.340  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.733   2.474   2.463  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.416   0.305   2.354  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.607   1.980   0.284  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.023   0.562   1.831  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.585  -1.757   2.722  1.00  0.00           H  
HETATM   65  H31 UNL     1       5.597  -2.110   0.598  1.00  0.00           H  
HETATM   66  H32 UNL     1       7.720  -1.608   0.744  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   36   37
CONECT    3    4   33   38
CONECT    4    5
CONECT    5    6   29   39
CONECT    6    7
CONECT    7    8   27   40
CONECT    8    9   11   41
CONECT    9   10   42   43
CONECT   10   44
CONECT   11   12
CONECT   12   13   25   45
CONECT   13   14
CONECT   14   15   23   46
CONECT   15   16   18   47
CONECT   16   17   48   49
CONECT   17   50
CONECT   18   19
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55
CONECT   24   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   66
END

HMDB0001262
     RDKit          3D
Maltotriose
 66 68  0  0  0  0  0  0  0  0999 V2000
    6.9991   -0.8036   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -1.2087   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.5219   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7913   -0.9177   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -0.3013    0.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2820    0.6837   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.4317   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286    0.4505   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8442   -0.5110   -2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.8243   -1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.1261   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.6660   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0517    1.0766   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.3996    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9801   -0.3141   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2402   -1.1964   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -2.2850   -1.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877   -0.9509   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444   -0.9324    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -1.8442    1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.4504    1.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9946    1.0776    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.3365    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2779    2.3291    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.8181    0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    3.0004   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.6374    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016    1.5609    2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    0.3505    1.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0748    1.7296    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.2700    1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3360   -1.0932    2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -1.0205    0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2150   -0.8415    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -1.5270   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9228   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -2.2957   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.5691   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.0311    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.4979    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.4803   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.3265   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.4660   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -2.4259   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.1404    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -0.3265    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    0.5071   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.5508   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.5641   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -3.1359   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9496   -1.2965    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.7441    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.3314    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993    2.0361    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388    1.8054    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    3.1043    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    1.9659    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    2.7926   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.5242    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    2.4744    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.3048    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.9805    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    0.5622    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.7573    2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -2.1101    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -1.6076    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 27  7  1  0
 23 14  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  1
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  1
 14 46  1  1
 15 47  1  6
 16 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  1
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  1
 34 66  1  0
M  END

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol	ChEBI
alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-D-GLC	ChEBI
alpha-D-Glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-D-glucoose	ChEBI
Amylotriose	ChEBI
D-Maltotriose	ChEBI
Glcalpha1-4glcalpha1-4GLC	ChEBI
WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2/a4-b1_b4-C1	ChEBI
a-D-GLC-(1->4)-a-D-GLC-(1->4)-D-GLC	Generator
Α-D-GLC-(1->4)-α-D-GLC-(1->4)-D-GLC	Generator
a-D-Glucosyl-(1->4)-a-D-glucosyl-(1->4)-D-glucoose	Generator
Α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-D-glucoose	Generator
4-O-(4-O-Hexopyranosylhexopyranosyl)hexose	HMDB
D-(+)-Maltotriose	HMDB
delta-(+)-Maltotriose	HMDB
O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose	HMDB

Molecular Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371

Monoisotopic Mass

504.169034976

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

maltotriose

CAS Registry Number

1109-28-0

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1

InChI Key

FYGDTMLNYKFZSV-DZOUCCHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	554 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-6.5	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Lysosome

Biospecimen Locations

Blood
Feces
Kidney
Liver
Placenta
Prostate

Tissue Locations

Kidney
Liver
Placenta
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193433	Alpha-amylase 2B	Unknown	P19961	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018608	Maltotetraose	Maltotriose	Maltodextrin phosphorylase	Phosphorylation	PathBank	31602464
MMDBr0018609	Maltotriose	D-Glucose	Maltodextrin glucosidase	Carbohydrate hydrolysis	PathBank	31602464
MMDBr0018610	D-Maltose	D-Glucose	4-alpha-glucanotransferase	Transfers a segment of a (1->4)-alpha-D-glucan	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Bacteroidetes	141	Human feces; Human ; Human urine; Human saliva; Human stool; Human appendix biopsy; Human gastric fluid; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	554	Human ; Human mucosa; Human feces; Human stool; Human urine; Human saliva; Human supragingival plaque; Human subgingival plaque; Human sputum; Human pleural fluid plaque; Pig ; Cattle	Microbial culture; Metabolic reconstruction; Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Microbial culture; Unknown
Bacteria/Eubacteria	Thermotogae	1		Microbial culture
Bacteria/Eubacteria	Actinobacteria	188	Human ; Human feces; Human mucosa; Human stool; Human saliva; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria/Eubacteria	Chloroflexi	1		Microbial culture
Bacteria/Eubacteria	Spirochaetes	1		Microbial culture
Bacteria/Eubacteria	Proteobacteria	194	Human feces; Human sputum; Pig ; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Microbial culture; Metabolic reconstruction
Eukaryota	Parabasalia	1		Microbial culture
Archaea	Euryarchaeota	3	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Actinobacteria	24	Human ; Human feces; Human mucosa; Human stool; Human saliva; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque	Microbial culture; Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	32	Human ; Human mucosa; Human feces; Human stool; Human urine; Human saliva; Human supragingival plaque; Human subgingival plaque; Human sputum; Human pleural fluid plaque; Pig ; Cattle	Microbial culture; Metabolic reconstruction; Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria/Eubacteria	Fusobacteria	25	Human feces; Human	Metabolic reconstruction
Bacteria	Proteobacteria	10	Human feces; Human sputum; Pig ; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Microbial culture; Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Blood	Detected and Quantified	257.0	218.0	uM	Adult (>18 years old)	Both	Peritoneal dialysis	HMDB	15796147
Human Kidney	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified				Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0001262

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

140999

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Brown BI, Brown DH: The subcellular distribution of enzymes in type II glycogenosis and the occurrence of an oligo-alpha-1,4-glucan glucohydrolase in human tissues. Biochim Biophys Acta. 1965 Oct 25;110(1):124-33. doi: 10.1016/s0926-6593(65)80101-1. [PubMed:4286143 ]
Yuge O, Morio M, Fukui T, Fujii K, Kikuchi H, Takahashi S: Maltotriose and maltotetraose excreted in urine following intravenous administration of maltose to human volunteers. Jpn J Surg. 1983 Jul;13(4):296-303. doi: 10.1007/BF02469510. [PubMed:6645121 ]
Lingstrom P, Birkhed D, Granfeldt Y, Bjorck I: pH measurements of human dental plaque after consumption of starchy foods using the microtouch and the sampling method. Caries Res. 1993;27(5):394-401. doi: 10.1159/000261570. [PubMed:8242677 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Maltotriose (MMDBc0000301)

MOL for #<Metabolite:0x00007f922c369b40>

3D MOL for #<Metabolite:0x00007f922c369b40>

3D SDF for #<Metabolite:0x00007f922c369b40>

3D-SDF for #<Metabolite:0x00007f922c369b40>

PDB for #<Metabolite:0x00007f922c369b40>

3D PDB for #<Metabolite:0x00007f922c369b40>

SMILES for #<Metabolite:0x00007f922c369b40>

INCHI for #<Metabolite:0x00007f922c369b40>

Structure for #<Metabolite:0x00007f922c369b40>

3D Structure for #<Metabolite:0x00007f922c369b40>