MiMeDB: Showing metabocard for Amylose (MMDBc0000299)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 17:47:07 UTC

Update Date

2024-04-30 19:31:46 UTC

Metabolite ID

MMDBc0000299

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>
MMDBc0000299

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

(C₁₂H₂₀O₁₁)nC₂H₆

Average Mass

Not Available

Monoisotopic Mass

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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3329000000-2b7bd69033e8a4fea64a	2017-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-0900000000-5eb2b079a3b131ab742e	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0fb9-9700000000-8631a9ae75f1a201adc7	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-9b80204fe6afbb2eaf15	2012-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-865ff3c21e042be41194	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-1900000000-ff3096b7f2c9d1141b1f	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9100000000-c4b6f8b4217029a276d9	2018-11-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0609000000-0dcb8fef7c013777f12e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1900000000-3ea35321e04f2cba1d3a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0209000000-59d4bec3247cdead5672	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-4948000000-7a4b110014b05330fed4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9310000000-b79abc5ca8f54ee5ef9c	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0229-9000000000-3cd18e57966112492f50	2018-05-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)		2012-12-05	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Amylose (MMDBc0000299)

MOL for #<Metabolite:0x00007fd5bd06b720>

3D MOL for #<Metabolite:0x00007fd5bd06b720>

3D SDF for #<Metabolite:0x00007fd5bd06b720>

3D-SDF for #<Metabolite:0x00007fd5bd06b720>

PDB for #<Metabolite:0x00007fd5bd06b720>

3D PDB for #<Metabolite:0x00007fd5bd06b720>

SMILES for #<Metabolite:0x00007fd5bd06b720>

INCHI for #<Metabolite:0x00007fd5bd06b720>

Structure for #<Metabolite:0x00007fd5bd06b720>

3D Structure for #<Metabolite:0x00007fd5bd06b720>