MiMeDB: Showing metabocard for alpha-maltose (MMDBc0054340)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:07:51 UTC

Update Date

2024-04-30 20:52:40 UTC

Metabolite ID

MMDBc0054340

Metabolite Identification

Common Name

alpha-maltose

Description

Nonsweet nutritive food additive used as a reduced calorie fat replacement. Also used as a stabiliser, thickener and encapsulating agent in food products.Maltodextrin is a polysaccharide that is used as a food additive. It is hydrolysate produced from starch and is usually found as a creamy-white hygroscopic spraydried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavorless.

Structure

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


  Mrv1652309121723122D          

 23 24  0  0  0  0            999 V2000
    2.4161   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7016   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161   -4.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1305   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1305   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8450   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -4.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -4.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5595   -2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2740   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9884   -2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9884   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2940   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 15  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  8  16  17  18  19  20  21  22  23
M  SDI   1  4   -1.0754   -5.3920   -1.0754    0.3241
M  SDI   1  4    8.7065    0.3241    8.7065   -5.3920
M  SMT   1 n
M  END

HMDB0037138
     RDKit          3D
Maltodextrin
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.6219    0.3236    2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -1.0282    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.5084    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3714   -1.3792    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1357    0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2234   -0.1419   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5885   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4237   -0.3378    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4382    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.8652    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.4591    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.0735   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0392    0.1180   -0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.4752   -1.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4527    0.6303   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.6295   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6081    2.8817   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.5942   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    1.2546   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.4121   -1.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8297    0.2747   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.9518   -0.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6748   -1.8643   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.7768    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.6196    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.1650    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.6232    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.4960    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.0659    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.7978   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0587    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.0800    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.5831    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    1.9055    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.2939    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    2.5025   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.1569   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.6602   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    3.0518    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.3391   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.6393   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.2491   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.2802   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.0757    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -2.5683   -1.0494 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END


  Mrv1652309121723122D          

 23 24  0  0  0  0            999 V2000
    2.4161   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7016   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161   -4.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1305   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1305   -2.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8450   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -4.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -4.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5595   -2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2740   -2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9884   -2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9884   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2940   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 15  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  8  16  17  18  19  20  21  22  23
M  SDI   1  4   -1.0754   -5.3920   -1.0754    0.3241
M  SDI   1  4    8.7065    0.3241    8.7065   -5.3920
M  SMT   1 n
M  END
> <DATABASE_ID>
MMDBc0054340

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1

> <INCHI_KEY>
GUBGYTABKSRVRQ-ASMJPISFSA-N

> <FORMULA>
(C12H22O11)n

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-3.01

> <ALOGPS_LOGS>
0.23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

$$$$

HMDB0037138
     RDKit          3D
Maltodextrin
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.6219    0.3236    2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -1.0282    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.5084    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3714   -1.3792    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1357    0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2234   -0.1419   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5885   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4237   -0.3378    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4382    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.8652    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.4591    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.0735   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0392    0.1180   -0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.4752   -1.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4527    0.6303   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.6295   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6081    2.8817   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.5942   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    1.2546   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.4121   -1.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8297    0.2747   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.9518   -0.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6748   -1.8643   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.7768    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.6196    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.1650    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.6232    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.4960    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.0659    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.7978   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0587    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.0800    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.5831    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    1.9055    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.2939    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    2.5025   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.1569   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.6602   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    3.0518    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.3391   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.6393   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.2491   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.2802   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.0757    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -2.5683   -1.0494 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  O     n     1       4.510  -4.675   0.000  0.00  0.00           O+0
HETATM    2  C     n     1       3.176  -5.445   0.000  0.00  0.00           C+0
HETATM    3  C     n     1       3.176  -6.985   0.000  0.00  0.00           C+0
HETATM    4  C     n     1       4.510  -7.755   0.000  0.00  0.00           C+0
HETATM    5  C     n     1       5.844  -6.985   0.000  0.00  0.00           C+0
HETATM    6  C     n     1       5.844  -5.445   0.000  0.00  0.00           C+0
HETATM    7  O     n     1       7.177  -4.675   0.000  0.00  0.00           O+0
HETATM    8  O     n     1       7.177  -7.755   0.000  0.00  0.00           O+0
HETATM    9  O     n     1       4.510  -9.295   0.000  0.00  0.00           O+0
HETATM   10  O     n     1      -1.237  -9.075   0.000  0.00  0.00           O+0
HETATM   11  C     n     1       1.843  -4.675   0.000  0.00  0.00           C+0
HETATM   12  O     n     1       0.509  -5.445   0.000  0.00  0.00           O+0
HETATM   13  O     n     1       9.845  -1.595   0.000  0.00  0.00           O+0
HETATM   14  C     n     1       8.511  -2.365   0.000  0.00  0.00           C+0
HETATM   15  C     n     1       8.511  -3.905   0.000  0.00  0.00           C+0
HETATM   16  C     n     1       9.845  -4.675   0.000  0.00  0.00           C+0
HETATM   17  C     n     1      11.178  -3.905   0.000  0.00  0.00           C+0
HETATM   18  C     n     1      11.178  -2.365   0.000  0.00  0.00           C+0
HETATM   19  O     n     1      15.482  -0.165   0.000  0.00  0.00           O+0
HETATM   20  O     n     1      12.512  -4.675   0.000  0.00  0.00           O+0
HETATM   21  O     n     1       9.845  -6.215   0.000  0.00  0.00           O+0
HETATM   22  C     n     1       7.177  -1.595   0.000  0.00  0.00           C+0
HETATM   23  O     n     1       5.844  -2.365   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6   15                                                       
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2   12                                                       
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   22                                                  
CONECT   15    7   14   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   14   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0037138
HETATM    1  O1  UNL     1       2.622   0.324   2.413  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.905  -1.028   2.239  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.650  -1.508   0.833  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.371  -1.379   0.393  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.909  -0.136   0.097  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.223  -0.142  -0.686  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.270   0.588  -0.256  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.424  -0.338   0.068  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.992  -1.438   0.984  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.463  -0.865   2.136  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.406   0.459   0.674  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.105   1.074  -0.356  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.039   0.118  -0.815  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.250   1.475  -1.513  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.453   0.630  -2.606  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.787   1.630  -1.202  1.00  0.00           C  
HETATM   17  O8  UNL     1      -1.608   2.882  -0.617  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.976   0.594  -0.723  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.429   1.255  -1.821  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.977  -0.412  -1.308  1.00  0.00           C  
HETATM   21  O10 UNL     1       3.830   0.275  -2.137  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.714  -0.952  -0.080  1.00  0.00           C  
HETATM   23  O11 UNL     1       4.675  -1.864  -0.441  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.275   0.777   3.003  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.322  -1.620   2.990  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.969  -1.165   2.520  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.855  -2.623   0.862  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.780   0.496   1.011  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.970   1.066   0.723  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.832  -0.798  -0.866  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.896  -2.059   1.216  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.257  -2.080   0.496  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.341  -1.583   2.798  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.717   1.905   0.047  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.452  -0.294   0.002  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.604   2.503  -1.826  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.459   1.157  -3.439  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.259   1.660  -2.177  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.315   3.052   0.083  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.523   1.339  -0.139  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.908   0.639  -2.398  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.452  -1.249  -1.776  1.00  0.00           H  
HETATM   43  H20 UNL     1       3.452   0.280  -3.040  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.222  -0.076   0.372  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.304  -2.568  -1.049  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6   18   28
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9   11   30
CONECT    9   10   31   32
CONECT   10   33
CONECT   11   12
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
END

HMDB0037138
     RDKit          3D
Maltodextrin
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.6219    0.3236    2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -1.0282    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.5084    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3714   -1.3792    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.1357    0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2234   -0.1419   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5885   -0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4237   -0.3378    0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919   -1.4382    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -0.8652    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.4591    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.0735   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0392    0.1180   -0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.4752   -1.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4527    0.6303   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.6295   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6081    2.8817   -0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.5942   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    1.2546   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.4121   -1.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8297    0.2747   -2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.9518   -0.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6748   -1.8643   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    0.7768    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.6196    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.1650    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.6232    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    0.4960    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    1.0659    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.7978   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0587    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.0800    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.5831    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    1.9055    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.2939    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    2.5025   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.1569   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.6602   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148    3.0518    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.3391   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.6393   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.2491   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    0.2802   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.0757    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -2.5683   -1.0494 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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  5 28  1  1
  7 29  1  1
  8 30  1  6
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END

Synonyms

Value	Source
4-O-alpha-D-Glucopyranosyl-alpha-D-glucopyranose	ChEBI
alpha-D-GLCP-(1->4)-alpha-D-GLCP	ChEBI
alpha-Malt sugar	ChEBI
Glca1-4glca	ChEBI
Glcalpha1-4glca	ChEBI
Glcalpha1-4glcalpha	ChEBI
MALTOSE	ChEBI
4-O-a-D-Glucopyranosyl-a-D-glucopyranose	Generator
4-O-Α-D-glucopyranosyl-α-D-glucopyranose	Generator
a-D-GLCP-(1->4)-a-D-GLCP	Generator
Α-D-GLCP-(1->4)-α-D-GLCP	Generator
a-Malt sugar	Generator
Α-malt sugar	Generator
a-Maltose	Generator, HMDB
α-maltose	Generator, HMDB
Linear maltodextrin	HMDB
Maltodextrin(N)	HMDB
Maltodextrin(N-2)	HMDB

Molecular Formula

(C₁₂H₂₂O₁₁)n

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1

InChI Key

GUBGYTABKSRVRQ-ASMJPISFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

maltose (CHEBI:18167 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	586 g/L	ALOGPS
logP	-3	ALOGPS
logS	0.23	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-4897000000-332d470623cd7f1e1ced	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01tc-0419000000-7756e1f28bcc76e75af1	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1915000000-f7a01cbe1a1eba1f39b1	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01we-4920000000-0dcd848ee51f4218f67a	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2379000000-abb41b2f1a43083992ca	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-3923000000-87a71f93194716a7f75d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-6900000000-a0954b0f7ffc379d1dee	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0109000000-9d0f9a68a67bafd734ab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01rw-3898000000-7f495a1bcfdbed6466c4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ti-9210000000-b8a83657f0266d372bee	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-1069000000-9cd867711bca0eecf935	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9365000000-65403961bfb5e35eaa0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9200000000-0de9785c1c5df1430dd2	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Firmicutes	1	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0037138

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016133

KNApSAcK ID

Not Available

Chemspider ID

388469

KEGG Compound ID

C00897

BioCyc ID

ALPHA-MALTOSE

BiGG ID

Not Available

Wikipedia Link

Maltose

METLIN ID

Not Available

PubChem Compound

439341

PDB ID

Not Available

ChEBI ID

18167

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for alpha-maltose (MMDBc0054340)

MOL for #<Metabolite:0x00007fecfc74dd08>

3D MOL for #<Metabolite:0x00007fecfc74dd08>

3D SDF for #<Metabolite:0x00007fecfc74dd08>

3D-SDF for #<Metabolite:0x00007fecfc74dd08>

PDB for #<Metabolite:0x00007fecfc74dd08>

3D PDB for #<Metabolite:0x00007fecfc74dd08>

SMILES for #<Metabolite:0x00007fecfc74dd08>

INCHI for #<Metabolite:0x00007fecfc74dd08>

Structure for #<Metabolite:0x00007fecfc74dd08>

3D Structure for #<Metabolite:0x00007fecfc74dd08>