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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 20:13:38 UTC

Update Date

2021-09-14 15:45:00 UTC

HMDB ID

HMDB0003403

Secondary Accession Numbers

HMDB03403

Metabolite Identification

Common Name

Amylose

Description

Amylose is defined as a linear molecule of (1→4) linked alpha-D-glucopyranosyl units, but it is today well established that some molecules are slightly branched by (1→6)-alpha-linkages. The oldest criteria for linearity consisted in the susceptibility of the molecule to complete hydrolysis by beta-amylase. This enzyme splits the (1→4) bonds from the non-reducing end of a chain releasing beta-maltosyl units, but cannot cleave the (1→6) bonds. When degraded by pure beta-amylase, linear macromolecules are completely converted into maltose, whereas branched chains give also one beta-limit dextrin consisting of the remaining inner core polysaccharide structure with its outer chains recessed. Starches of different botanical origins possess different granular sizes, morphology, polymorphism and enzyme digestibility. These characteristics are related to the chemical structures of the amylopectin and amylose and how they are arranged in the starch granule (PMID 9730163 ).

Structure

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


  Mrv1652307191923422D          

 25 26  0  0  1  0            999 V2000
   13.6121   -9.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9134  -10.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9442  -10.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6735  -11.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3721  -10.7753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3425   -9.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695   -9.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8020  -10.7319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5296  -11.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2281  -10.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1974   -9.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4701   -9.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871   -9.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876   -8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6981  -12.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0985  -11.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0432   -9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0187   -8.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542  -11.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9546  -11.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -9.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838  -10.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6240   -9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  6  0  0  0
  1 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  8 18  1  6  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 24 13  1  6  0  0  0
 25 23  1  6  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   11.8369  -10.5171   11.8369   -9.1423
M  SDI   1  4   18.2571   -8.9223   18.2571  -10.2971
M  SBL   1  2  25  26
M  SMT   1 n
M  END

HMDB0003403
     RDKit          3D
Amylose
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.9686   -1.8927   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.9388    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.9003    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8096   -1.5182   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.6665   -0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3390    0.2579   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.1386   -2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1052    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1596    0.0107    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.1830    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976    1.0626   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.0371   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9743   -0.6040   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.3109   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.4112    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2077   -0.6903    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.9934    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.4958    0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3057    2.7574    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.2864    1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.1278    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.2922    1.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5872    0.6132    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.0271    1.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1780   -0.2609    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.8986    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511   -2.0012   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973   -2.7292    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.3411   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.3174   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.2918   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.9168   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.9310   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.1776    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    2.0822    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.8463   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.9245   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.4826   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.3059   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    0.8541   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.2104   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.2515    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -1.9487    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.4708    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    3.3992    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.1337    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.3332    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.3324    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.2669    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.0231    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.2581    2.4231 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END


  Mrv1652307191923422D          

 25 26  0  0  1  0            999 V2000
   13.6121   -9.5654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9134  -10.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9442  -10.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6735  -11.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3721  -10.7753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3425   -9.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695   -9.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8020  -10.7319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5296  -11.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2281  -10.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1974   -9.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4701   -9.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871   -9.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876   -8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2425  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6981  -12.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0985  -11.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0432   -9.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0187   -8.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542  -11.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9546  -11.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993   -9.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838  -10.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6240   -9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  6  0  0  0
  1 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  8 18  1  6  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 24 13  1  6  0  0  0
 25 23  1  6  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   11.8369  -10.5171   11.8369   -9.1423
M  SDI   1  4   18.2571   -8.9223   18.2571  -10.2971
M  SBL   1  2  25  26
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0003403

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-/m1/s1

> <INCHI_KEY>
PTHCMJGKKRQCBF-OLYDTGNASA-N

> <FORMULA>
(C12H20O11)nC2H6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.41

> <ALOGPS_LOGS>
-0.04

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+02 g/l

$$$$

HMDB0003403
     RDKit          3D
Amylose
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.9686   -1.8927   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.9388    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.9003    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8096   -1.5182   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.6665   -0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3390    0.2579   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.1386   -2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1052    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1596    0.0107    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.1830    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976    1.0626   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.0371   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9743   -0.6040   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.3109   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.4112    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2077   -0.6903    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.9934    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.4958    0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3057    2.7574    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.2864    1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.1278    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.2922    1.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5872    0.6132    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.0271    1.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1780   -0.2609    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.8986    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511   -2.0012   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973   -2.7292    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.3411   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.3174   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.2918   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.9168   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.9310   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.1776    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    2.0822    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.8463   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.9245   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.4826   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.3059   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    0.8541   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.2104   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.2515    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -1.9487    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.4708    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    3.3992    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.1337    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.3332    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.3324    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.2669    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.0231    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.2581    2.4231 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C     n     1      25.409 -17.855   0.000  0.00  0.00           C+0
HETATM    2  C     n     1      24.105 -18.674   0.000  0.00  0.00           C+0
HETATM    3  C     n     1      24.163 -20.213   0.000  0.00  0.00           C+0
HETATM    4  C     n     1      25.524 -20.933   0.000  0.00  0.00           C+0
HETATM    5  C     n     1      26.828 -20.114   0.000  0.00  0.00           C+0
HETATM    6  O     n     1      26.773 -18.578   0.000  0.00  0.00           O+0
HETATM    7  C     n     1      29.436 -18.489   0.000  0.00  0.00           C+0
HETATM    8  C     n     1      29.497 -20.033   0.000  0.00  0.00           C+0
HETATM    9  C     n     1      30.855 -20.748   0.000  0.00  0.00           C+0
HETATM   10  C     n     1      32.159 -19.928   0.000  0.00  0.00           C+0
HETATM   11  C     n     1      32.102 -18.389   0.000  0.00  0.00           C+0
HETATM   12  O     n     1      30.744 -17.670   0.000  0.00  0.00           O+0
HETATM   13  O     n     1      22.749 -17.944   0.000  0.00  0.00           O+0
HETATM   14  C     n     1      25.364 -16.316   0.000  0.00  0.00           C+0
HETATM   15  O     n     1      23.694 -15.432   0.000  0.00  0.00           O+0
HETATM   16  O     n     1      22.853 -21.022   0.000  0.00  0.00           O+0
HETATM   17  O     n     1      25.570 -22.472   0.000  0.00  0.00           O+0
HETATM   18  O     n     1      28.184 -20.844   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      28.081 -17.759   0.000  0.00  0.00           C+0
HETATM   20  O     n     1      28.035 -16.223   0.000  0.00  0.00           O+0
HETATM   21  O     n     1      30.901 -22.287   0.000  0.00  0.00           O+0
HETATM   22  O     n     1      33.515 -20.658   0.000  0.00  0.00           O+0
HETATM   23  O     n     1      33.412 -17.580   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.436 -18.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.765 -18.309   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    1                                                       
CONECT    7    8   12   19                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11    7                                                       
CONECT   13    2   24                                                       
CONECT   14    1   15                                                       
CONECT   15   14                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    5    8                                                       
CONECT   19    7   20                                                       
CONECT   20   19                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   11   25                                                       
CONECT   24   13                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0003403
HETATM    1  C1  UNL     1       5.969  -1.893  -0.110  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.712  -1.939   0.518  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.891  -0.900   0.011  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.810  -1.518  -0.554  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.790  -0.666  -0.954  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.339   0.258  -2.018  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.355   1.139  -2.472  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.200   0.105   0.185  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.160   0.011   0.307  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.859   1.183   0.209  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.698   1.063  -0.926  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.534  -0.037  -0.774  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.974  -0.604  -2.105  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.667   0.311  -2.868  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.716   0.411   0.064  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.208  -0.690   0.720  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.515  -0.993   0.408  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.228   1.496   0.986  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.306   2.757   0.400  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.785   1.286   1.397  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.704   0.128   2.199  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.938  -0.292   1.453  1.00  0.00           C  
HETATM   23  O10 UNL     1       1.587   0.613   2.469  1.00  0.00           O  
HETATM   24  C14 UNL     1       3.412  -0.027   1.151  1.00  0.00           C  
HETATM   25  O11 UNL     1       4.178  -0.261   2.298  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.401  -0.899   0.122  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.751  -2.001  -1.202  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.597  -2.729   0.254  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.482  -0.341  -0.745  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.056  -1.317  -1.472  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.796  -0.292  -2.842  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.099   0.917  -1.508  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.824   1.931  -2.831  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.445   1.178   0.024  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.262   2.082   0.042  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.036  -0.846  -0.205  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.066  -0.924  -2.641  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.614  -1.483  -1.885  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.350   0.306  -3.802  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.503   0.854  -0.613  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.682  -1.210  -0.666  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.251  -0.251   0.718  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.759  -1.949   0.955  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.825   1.471   1.924  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.727   3.399   0.858  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.526   2.134   2.062  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.090   0.333   3.090  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.774  -1.332   1.732  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.903   0.267   3.067  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.539   1.023   0.845  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.197  -1.258   2.423  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   24   29
CONECT    4    5
CONECT    5    6    8   30
CONECT    6    7   31   32
CONECT    7   33
CONECT    8    9   22   34
CONECT    9   10
CONECT   10   11   20   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   18   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
END

HMDB0003403
     RDKit          3D
Amylose
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.9686   -1.8927   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.9388    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.9003    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8096   -1.5182   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.6665   -0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3390    0.2579   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    1.1386   -2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.1052    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1596    0.0107    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    1.1830    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6976    1.0626   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.0371   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9743   -0.6040   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    0.3109   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.4112    0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2077   -0.6903    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.9934    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.4958    0.9864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3057    2.7574    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.2864    1.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.1278    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.2922    1.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5872    0.6132    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.0271    1.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1780   -0.2609    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013   -0.8986    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511   -2.0012   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973   -2.7292    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.3411   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.3174   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.2918   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.9168   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.9310   -2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.1776    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    2.0822    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.8463   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.9245   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.4826   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.3059   -3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    0.8541   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -1.2104   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.2515    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -1.9487    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    1.4708    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    3.3992    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.1337    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897    0.3332    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.3324    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.2669    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.0231    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.2581    2.4231 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1,4-alpha-D-Glucosyl)N	HMDB
(1,4-alpha-D-Glucosyl)n+1	HMDB
(1,4-alpha-D-Glucosyl)N-1	HMDB
(1,4-alpha-delta-Glucosyl)N	HMDB
(1,4-alpha-delta-Glucosyl)n+1	HMDB
(1,4-alpha-delta-Glucosyl)N-1	HMDB
1,4-alpha-D-Glucan	HMDB
1,4-alpha-delta-Glucan	HMDB
4-{(1,4)-alpha-D-glucosyl}(N-1)-D-glucose	HMDB
4-{(1,4)-alpha-delta-glucosyl}(N-1)-delta-glucose	HMDB
Amylose chain	HMDB
a-D-Mannose	HMDB
Α-D-mannose	HMDB

Chemical Formula

(C₁₂H₂₀O₁₁)nC₂H₆

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

9005-82-7

SMILES

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

InChI Identifier

InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-/m1/s1

InChI Key

PTHCMJGKKRQCBF-OLYDTGNASA-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
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

D-Allulose Degradation (PathBank: SMP0000845)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logS	-0.04	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.723	30932474
DeepCCS	[M-H]-	176.779	30932474
DeepCCS	[M-2H]-	210.25	30932474
DeepCCS	[M+Na]+	184.547	30932474

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.	1.75 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9223 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	264.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1124.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.3 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	289.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	688.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	94.2 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	906.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.1 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	242.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amylose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3329000000-2b7bd69033e8a4fea64a	2017-11-06	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0229-9000000000-3cd18e57966112492f50	2018-05-25	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amylose Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0udi-0900000000-5eb2b079a3b131ab742e	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amylose Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0fb9-9700000000-8631a9ae75f1a201adc7	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amylose Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-004i-9000000000-9b80204fe6afbb2eaf15	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 10V, Positive-QTOF	splash10-01q9-0900000000-865ff3c21e042be41194	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 20V, Positive-QTOF	splash10-03ea-1900000000-ff3096b7f2c9d1141b1f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 40V, Positive-QTOF	splash10-0007-9100000000-c4b6f8b4217029a276d9	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 10V, Positive-QTOF	splash10-00di-0609000000-0dcb8fef7c013777f12e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 20V, Positive-QTOF	splash10-004j-1900000000-3ea35321e04f2cba1d3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 40V, Positive-QTOF	splash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 10V, Negative-QTOF	splash10-014i-0209000000-59d4bec3247cdead5672	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 20V, Negative-QTOF	splash10-016r-4948000000-7a4b110014b05330fed4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amylose 40V, Negative-QTOF	splash10-0596-9310000000-b79abc5ca8f54ee5ef9c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Starch and Sucrose Metabolism

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

FDB001130

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00718

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amylose

METLIN ID

6917

PubChem Compound

53477771

PDB ID

Not Available

ChEBI ID

28102

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Breitinger, Hans-Georg. Synthesis and characterization of 2,3-di-O-alkylated amyloses: Hydrophobic substitution destabilizes helical conformation. Biopolymers (2003), 69(3), 301-310.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Topping DL, Gooden JM, Brown IL, Biebrick DA, McGrath L, Trimble RP, Choct M, Illman RJ: A high amylose (amylomaize) starch raises proximal large bowel starch and increases colon length in pigs. J Nutr. 1997 Apr;127(4):615-22. [PubMed:9109613 ]
Klein B, Foreman JA: Amylolysis of a chromogenic substrate, Cibachron Blue F3GA-amylose: kinetics and mechanism. Clin Chem. 1980 Feb;26(2):250-3. [PubMed:6153298 ]
Langkilde AM, Ekwall H, Bjorck I, Asp NG, Andersson H: Retrograded high-amylose corn starch reduces cholic acid excretion from the small bowel in ileostomy subjects. Eur J Clin Nutr. 1998 Nov;52(11):790-5. [PubMed:9846590 ]
Traub WH: Studies on neutralization of human serum bactericidal activity by sodium amylosulfate. J Clin Microbiol. 1977 Aug;6(2):128-31. [PubMed:330560 ]
Buleon A, Colonna P, Planchot V, Ball S: Starch granules: structure and biosynthesis. Int J Biol Macromol. 1998 Aug;23(2):85-112. [PubMed:9730163 ]

Enzymes

Enzyme Details

1. Glycogen debranching enzyme

General function:: Involved in catalytic activity
Specific function:: Multifunctional enzyme acting as 1,4-alpha-D-glucan:1,4-alpha-D-glucan 4-alpha-D-glycosyltransferase and amylo-1,6-glucosidase in glycogen degradation.
Gene Name:: AGL
Uniprot ID:: P35573
Molecular weight:: Not Available

Enzyme Details

2. Glycogen phosphorylase, liver form

General function:: Involved in phosphorylase activity
Specific function:: Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:: PYGL
Uniprot ID:: P06737
Molecular weight:: 93133.25

Enzyme Details

3. Glycogen phosphorylase, muscle form

General function:: Involved in phosphorylase activity
Specific function:: Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:: PYGM
Uniprot ID:: P11217
Molecular weight:: 87316.355

Enzyme Details

4. Glycogen phosphorylase, brain form

General function:: Involved in phosphorylase activity
Specific function:: Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:: PYGB
Uniprot ID:: P11216
Molecular weight:: 96695.18

Enzyme Details

5. Glycogen [starch] synthase, liver

General function:: Involved in glycogen (starch) synthase activity
Specific function:: Transfers the glycosyl residue from UDP-Glc to the non-reducing end of alpha-1,4-glucan.
Gene Name:: GYS2
Uniprot ID:: P54840
Molecular weight:: 80988.42

Enzyme Details

6. Glycogen [starch] synthase, muscle

General function:: Involved in glycogen (starch) synthase activity
Specific function:: Transfers the glycosyl residue from UDP-Glc to the non-reducing end of alpha-1,4-glucan.
Gene Name:: GYS1
Uniprot ID:: P13807
Molecular weight:: 76482.48

Enzyme Details

7. Glucan , branching enzyme 1 variant

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: Not Available
Uniprot ID:: Q59ET0
Molecular weight:: 86112.7

Showing metabocard for Amylose (HMDB0003403)

MOL for HMDB0003403 (Amylose)

3D MOL for HMDB0003403 (Amylose)

3D SDF for HMDB0003403 (Amylose)

3D-SDF for HMDB0003403 (Amylose)

PDB for HMDB0003403 (Amylose)

3D PDB for HMDB0003403 (Amylose)

SMILES for HMDB0003403 (Amylose)

INCHI for HMDB0003403 (Amylose)

Structure for HMDB0003403 (Amylose)

3D Structure for HMDB0003403 (Amylose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes