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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:34:20 UTC

HMDB ID

HMDB0001296

Secondary Accession Numbers

HMDB01296

Metabolite Identification

Common Name

Maltotetraose

Description

Maltotetraose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Maltotetraose exists in all living organisms, ranging from bacteria to humans. Outside of the human body, maltotetraose has been detected, but not quantified in several different foods, such as welsh onions, kales, small-leaf lindens, other bread, and romaine lettuces. Maltotetraose is a normal human oligo saccharide present in plasma, but is elevated in cases of Pompe disease (PMID 15886040 ).

Structure

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


  Mrv1652305271900202D          

 45 48  0  0  1  0            999 V2000
    1.0135    0.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0135    1.3549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2774    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7283    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4465    0.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7283   -0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 32  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305271900202D          

 45 48  0  0  1  0            999 V2000
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    3.1649    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8882   -1.1415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5995    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    3.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    1.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8733   -1.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5908    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3056    3.0084    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4430    3.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -2.7666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0880    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3739   -3.1791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.7666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8035   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999   -3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 25  1  6  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  6  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  4  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 29 32  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001296

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1

> <INCHI_KEY>
LUEWUZLMQUOBSB-AYQJAVFRSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.11925843079608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.867979094355295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191626386596173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6853222270648764

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.6241   -1.3736   -2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -0.5413   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.0518   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3793   -1.1098   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1077    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274    0.0048    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.3788    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5048   -0.7635    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -1.9664   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6187   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.3731   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.6115   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1841    0.0570    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0599    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1272   -1.2781    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -2.4471    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.6210    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3124    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.1198    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4802   -0.3921    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.1427   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0590   -0.7927   -1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030   -1.8736   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.7355   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.0313   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    0.7170   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.8999   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    0.9994   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2781    0.0917    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.1700    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7593    2.4745   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5862    1.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7953   -0.1448    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0317    1.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456    2.3086    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.7575    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302    2.1190    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5763    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.7516    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.1047    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1382    1.6346    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.4551    1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8604    1.4729    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.2710    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6163   -1.1070    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.8905   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216    0.4789   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -0.4692   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -2.0995   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4979   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6804   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.9648    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.8173   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.3730    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4398   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.9701   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4230   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5410    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.4101    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.4075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.5456    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.5144   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.7401   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.3136   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5002   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.4588   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.7162   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.2046   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.6769   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    1.9891   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -0.1884   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.0745    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    3.0510    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.4970    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.4061    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9950    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3374    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.6969    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.7017    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.4188    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    2.7265   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    1.9380    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.9785    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.2386    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1063    1.3738    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1081    0.4844   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.0696    0.4465 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
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  9 10  1  0
  8 11  1  0
 11 12  1  0
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 15 16  1  0
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 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
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 42 44  1  0
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 44  3  1  0
 38  7  1  0
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 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  5 50  1  6
  7 51  1  6
  8 52  1  1
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 12 56  1  6
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 15 58  1  1
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 19 62  1  6
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 33 75  1  0
 34 76  1  1
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 37 79  1  0
 38 80  1  1
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 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.892   0.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.892   2.529   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.518   0.192   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.226   0.226   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.226   3.306   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.558   3.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.856  -0.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.567   0.989   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.226  -1.314   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.567   2.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.790   2.469   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.184   0.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.856  -2.131   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.908   0.226   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.908   3.306   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.525  -0.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.184  -2.901   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.478  -2.901   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.229   4.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.525  -2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.852   0.179   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.184  -4.441   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.229   5.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.569   3.306   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.363  -2.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.180  -0.704   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.569   6.392   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.901   6.386   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.904   4.076   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.569   1.772   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.831  -3.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.904   5.616   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.560   5.616   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.231   3.306   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.165  -2.848   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.831  -5.164   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.364   6.286   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.505  -3.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.165  -5.934   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.496  -5.934   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.505  -5.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.833  -2.854   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.165  -7.474   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.826  -5.934   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.161  -3.624   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23   24                                                  
CONECT   20   16   25   17                                                  
CONECT   21   16   26                                                       
CONECT   22   17                                                            
CONECT   23   19   27   28                                                  
CONECT   24   19   29   30                                                  
CONECT   25   20   31                                                       
CONECT   26   21                                                            
CONECT   27   23   32                                                       
CONECT   28   23   33                                                       
CONECT   29   24   34   32                                                  
CONECT   30   24                                                            
CONECT   31   25   35   36                                                  
CONECT   32   27   37   29                                                  
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   31   38                                                       
CONECT   36   31   39   40                                                  
CONECT   37   32                                                            
CONECT   38   35   41   42                                                  
CONECT   39   36   43   41                                                  
CONECT   40   36                                                            
CONECT   41   38   44   39                                                  
CONECT   42   38   45                                                       
CONECT   43   39                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0001296
HETATM    1  O1  UNL     1      -6.624  -1.374  -2.850  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.455  -0.541  -2.106  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.590  -1.052  -0.685  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.379  -1.110  -0.042  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.782   0.108   0.167  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.627   0.005   0.938  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.479   0.379   0.288  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.505  -0.763   0.283  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.155  -1.966  -0.339  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.653  -1.619  -1.597  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.464  -0.373  -0.549  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.652   0.611  -0.034  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.184   0.057   0.932  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.499   0.060   0.630  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.127  -1.278   0.819  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.426  -2.447   0.209  1.00  0.00           C  
HETATM   17  O7  UNL     1       0.112  -2.621   0.608  1.00  0.00           O  
HETATM   18  O8  UNL     1       3.446  -1.312   0.360  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.125  -0.120   0.461  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.480  -0.392   0.424  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.191   0.143  -0.603  1.00  0.00           C  
HETATM   22  C13 UNL     1       7.059  -0.793  -1.383  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.303  -1.874  -2.120  1.00  0.00           C  
HETATM   24  O10 UNL     1       5.633  -2.736  -1.262  1.00  0.00           O  
HETATM   25  O11 UNL     1       7.682  -0.031  -2.390  1.00  0.00           O  
HETATM   26  C15 UNL     1       8.734   0.717  -1.874  1.00  0.00           C  
HETATM   27  O12 UNL     1       8.810   1.900  -2.620  1.00  0.00           O  
HETATM   28  C16 UNL     1       8.562   0.999  -0.416  1.00  0.00           C  
HETATM   29  O13 UNL     1       9.278   0.092   0.396  1.00  0.00           O  
HETATM   30  C17 UNL     1       7.147   1.170   0.027  1.00  0.00           C  
HETATM   31  O14 UNL     1       6.759   2.474  -0.241  1.00  0.00           O  
HETATM   32  C18 UNL     1       3.688   0.586   1.698  1.00  0.00           C  
HETATM   33  O15 UNL     1       3.795  -0.145   2.869  1.00  0.00           O  
HETATM   34  C19 UNL     1       2.234   1.032   1.583  1.00  0.00           C  
HETATM   35  O16 UNL     1       2.246   2.309   1.095  1.00  0.00           O  
HETATM   36  C20 UNL     1      -1.378   1.758   0.624  1.00  0.00           C  
HETATM   37  O17 UNL     1      -0.730   2.119   1.835  1.00  0.00           O  
HETATM   38  C21 UNL     1      -2.808   1.576   0.929  1.00  0.00           C  
HETATM   39  O18 UNL     1      -3.557   2.752   0.670  1.00  0.00           O  
HETATM   40  C22 UNL     1      -6.735   1.105   0.799  1.00  0.00           C  
HETATM   41  O19 UNL     1      -6.138   1.635   1.945  1.00  0.00           O  
HETATM   42  C23 UNL     1      -8.025   0.455   1.257  1.00  0.00           C  
HETATM   43  O20 UNL     1      -8.860   1.473   1.699  1.00  0.00           O  
HETATM   44  C24 UNL     1      -8.628  -0.271   0.086  1.00  0.00           C  
HETATM   45  O21 UNL     1      -9.616  -1.107   0.580  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.162  -0.891  -3.595  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.022   0.479  -2.097  1.00  0.00           H  
HETATM   48  H3  UNL     1      -8.431  -0.469  -2.614  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.964  -2.100  -0.776  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.426   0.498  -0.831  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.670   0.680  -0.764  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.095  -0.965   1.286  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.435  -2.817  -0.444  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.996  -2.373   0.257  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.626  -2.440  -2.181  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.056   0.970  -0.918  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.684   0.423  -0.420  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.226  -1.541   1.920  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.944  -3.410   0.493  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.409  -2.407  -0.907  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.152  -3.546   0.372  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.798   0.514  -0.399  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.591   0.740  -1.320  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.798  -1.314  -0.739  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.047  -2.500  -2.668  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.643  -1.459  -2.907  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.145  -2.716  -0.393  1.00  0.00           H  
HETATM   68  H23 UNL     1       9.724   0.205  -2.011  1.00  0.00           H  
HETATM   69  H24 UNL     1       8.547   2.677  -2.062  1.00  0.00           H  
HETATM   70  H25 UNL     1       9.073   1.989  -0.223  1.00  0.00           H  
HETATM   71  H26 UNL     1      10.059  -0.188  -0.158  1.00  0.00           H  
HETATM   72  H27 UNL     1       7.156   1.075   1.150  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.770   3.051   0.568  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.347   1.497   1.807  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.385   0.406   3.583  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.688   0.995   2.533  1.00  0.00           H  
HETATM   77  H32 UNL     1       2.183   2.337   0.090  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.290   2.697   0.009  1.00  0.00           H  
HETATM   79  H34 UNL     1      -1.167   1.702   2.616  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.935   1.419   2.029  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.952   2.727  -0.226  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.945   1.938   0.119  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.185   0.979   2.686  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.766  -0.239   2.086  1.00  0.00           H  
HETATM   85  H40 UNL     1      -9.106   1.374   2.663  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.108   0.484  -0.585  1.00  0.00           H  
HETATM   87  H42 UNL     1      -9.409  -2.070   0.447  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6   40   50
CONECT    6    7
CONECT    7    8   38   51
CONECT    8    9   11   52
CONECT    9   10   53   54
CONECT   10   55
CONECT   11   12
CONECT   12   13   36   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16   18   58
CONECT   16   17   59   60
CONECT   17   61
CONECT   18   19
CONECT   19   20   32   62
CONECT   20   21
CONECT   21   22   30   63
CONECT   22   23   25   64
CONECT   23   24   65   66
CONECT   24   67
CONECT   25   26
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   80
CONECT   39   81
CONECT   40   41   42   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0001296
     RDKit          3D
Maltotetraose
 87 90  0  0  0  0  0  0  0  0999 V2000
   -6.6241   -1.3736   -2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -0.5413   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -1.0518   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3793   -1.1098   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.1077    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6274    0.0048    0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.3788    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5048   -0.7635    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1552   -1.9664   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6187   -1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.3731   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.6115   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1841    0.0570    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0599    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1272   -1.2781    0.8190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -2.4471    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -2.6210    0.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3124    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.1198    0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4802   -0.3921    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.1427   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0590   -0.7927   -1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3030   -1.8736   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -2.7355   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817   -0.0313   -2.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    0.7170   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103    1.8999   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    0.9994   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2781    0.0917    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469    1.1700    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7593    2.4745   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5862    1.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7953   -0.1448    2.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.0317    1.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2456    2.3086    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.7575    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7302    2.1190    1.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.5763    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5571    2.7516    0.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.1047    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1382    1.6346    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0249    0.4551    1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8604    1.4729    1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.2710    0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6163   -1.1070    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.8905   -3.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0216    0.4789   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309   -0.4692   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637   -2.0995   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    0.4979   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.6804   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -0.9648    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.8173   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -2.3730    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.4398   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.9701   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.4230   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5410    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -3.4101    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.4075   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -3.5456    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.5144   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.7401   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.3136   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5002   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428   -1.4588   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.7162   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.2046   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.6769   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    1.9891   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591   -0.1884   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    1.0745    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    3.0510    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.4970    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.4061    3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.9950    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.3374    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    2.6969    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.7017    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.4188    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    2.7265   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9448    1.9380    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.9785    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657   -0.2386    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1063    1.3738    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1081    0.4844   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.0696    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 38  7  1  0
 34 14  1  0
 30 21  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  5 50  1  6
  7 51  1  6
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 12 56  1  6
 14 57  1  6
 15 58  1  1
 16 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  6
 21 63  1  6
 22 64  1  1
 23 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  1
 33 75  1  0
 34 76  1  1
 35 77  1  0
 36 78  1  6
 37 79  1  0
 38 80  1  1
 39 81  1  0
 40 82  1  6
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol	ChEBI
alpha-D-Gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	ChEBI
Amylotetraose	ChEBI
D-Maltotetraose	ChEBI
O-alpha-D-Glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose	ChEBI
WURCS=2.0/2,4,3/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2/a4-b1_b4-c1_c4-D1	ChEBI
a-D-Gluco-hexopyranosyl-(1->4)-a-D-gluco-hexopyranosyl-(1->4)-a-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	Generator
Α-D-gluco-hexopyranosyl-(1->4)-α-D-gluco-hexopyranosyl-(1->4)-α-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose	Generator
O-a-D-Glucopyranosyl-(1->4)-O-a-D-glucopyranosyl-(1->4)-O-a-D-glucopyranosyl-(1->4)-D-glucose	Generator
O-Α-D-glucopyranosyl-(1->4)-O-α-D-glucopyranosyl-(1->4)-O-α-D-glucopyranosyl-(1->4)-D-glucose	Generator
alpha-1,4-Tetraglucose	HMDB
O-alpha-D-Glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose	HMDB
O-alpha-D-Glucopyranosyl-(1->4)-O(4xi)-alpha-D-xylo-hexopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-D-glucose	HMDB
O-alpha-D-Glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-O-alpha-delta-glucopyranosyl-(1-4)-delta-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1->4)-O(4xi)-alpha-delta-xylo-hexopyranosyl-(1->4)-O-alpha-delta-glucopyranosyl-(1->4)-delta-glucose	HMDB
O-alpha-delta-Glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-O-alpha-delta-glucopyranosyl-(1.4)-delta-glucose	HMDB

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

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

Traditional Name

CAS Registry Number

34612-38-9

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1

InChI Key

LUEWUZLMQUOBSB-AYQJAVFRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1116.88 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-8.281 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	221.082	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	350 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-8.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	62.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	238.418	32859911
AllCCS	[M-H]-	226.554	32859911
DeepCCS	[M+H]+	229.173	30932474
DeepCCS	[M-H]-	227.466	30932474
DeepCCS	[M-2H]-	261.498	30932474
DeepCCS	[M+Na]+	235.33	30932474
AllCCS	[M+H]+	238.4	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	238.9	32859911
AllCCS	[M+Na]+	239.0	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	229.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6597 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	529.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	829.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	24.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	221.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	413.7 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	338.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1083.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	720.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	82.0 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	1066.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	779.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	671.2 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	640.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Maltotetraose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	3632.6	Standard polar	33892256
Maltotetraose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	5067.9	Standard non polar	33892256
Maltotetraose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	5503.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-2321309000-339e4ce9a5b6b7184b25	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Maltotetraose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maltotetraose Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-002r-0109714000-92449118dd9f88ced9e5	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maltotetraose Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-03di-0902000000-bada4f81875480cef630	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Maltotetraose Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-03ds-4900000000-8c70af31defdcfbbdace	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 10V, Positive-QTOF	splash10-002n-0509528000-5fd5603d944802261099	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 20V, Positive-QTOF	splash10-003l-0609511000-93559566aadd9ddb01d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 40V, Positive-QTOF	splash10-01sl-0904101000-2dc209564506d51c072b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 10V, Negative-QTOF	splash10-00kb-0322229000-836fde463c0313bb06f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 20V, Negative-QTOF	splash10-00bm-2925316000-9af8644e1895bb3e5446	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 40V, Negative-QTOF	splash10-004l-2934001000-a30993c2dc002a86ef84	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 10V, Negative-QTOF	splash10-066r-0000019000-561cb56fc049e6ce0fa2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 20V, Negative-QTOF	splash10-0cdj-7112159000-1b569c0e93cebe1bffcf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 40V, Negative-QTOF	splash10-0kbr-8935251000-4bae88e2efc6185da7e0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 10V, Positive-QTOF	splash10-014j-0201009000-e2e4df1292e56fc122e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 20V, Positive-QTOF	splash10-05mk-1503249000-412ca6d5d74e3c846b60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Maltotetraose 40V, Positive-QTOF	splash10-05dj-9310011000-99dfb112622105e83ffd	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver
Placenta
Prostate

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	375.0 +/- 345.0 uM	Adult (>18 years old)	Both	Peritoneal dialysis	15796147	details

Associated Disorders and Diseases

Disease References

Peritoneal dialysis
Garcia-Lopez E, Anderstam B, Heimburger O, Amici G, Werynski A, Lindholm B: Determination of high and low molecular weight molecules of icodextrin in plasma and dialysate, using gel filtration chromatography, in peritoneal dialysis patients. Perit Dial Int. 2005 Mar-Apr;25(2):181-91. [PubMed:15796147 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maltodextrin

METLIN ID

4199

PubChem Compound

439639

PDB ID

Not Available

ChEBI ID

143180

Food Biomarker Ontology

Not Available

VMH ID

M02451

MarkerDB ID

Not Available

Good Scents ID

rw1256401

References

Synthesis Reference

Zhu, Ming. Production of maltotetraose. Wuxi Qinggong Daxue Xuebao (1999), 18(2), 7-12.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Yuge O, Morio M, Fukui T, Fujii K, Kikuchi H, Takahashi S: Maltotriose and maltotetraose excreted in urine following intravenous administration of maltose to human volunteers. Jpn J Surg. 1983 Jul;13(4):296-303. [PubMed:6645121 ]
Dewit O, Dibba B, Prentice A: Breast-milk amylase activity in English and Gambian mothers: effects of prolonged lactation, maternal parity, and individual variations. Pediatr Res. 1990 Nov;28(5):502-6. [PubMed:1701531 ]
An Y, Young SP, Kishnani PS, Millington DS, Amalfitano A, Corz D, Chen YT: Glucose tetrasaccharide as a biomarker for monitoring the therapeutic response to enzyme replacement therapy for Pompe disease. Mol Genet Metab. 2005 Aug;85(4):247-54. [PubMed:15886040 ]
Kuriyama M, Hiwatari R, Osame M, Igata A: Leucocyte alpha-1,4- and alpha-1,6-glucosidase activities towards oligosaccharides in late onset glycogenosis type II. Tohoku J Exp Med. 1990 Aug;161(4):343-51. [PubMed:2256108 ]
Whitlow KJ, Gochman N, Forrester RL, Wataji LJ: Maltotetraose as a substrate for enzyme-coupled assay of amylase activity in serum and urine. Clin Chem. 1979 Mar;25(3):481-3. [PubMed:95558 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Maltotetraose (HMDB0001296)

MOL for HMDB0001296 (Maltotetraose)

3D MOL for HMDB0001296 (Maltotetraose)

3D SDF for HMDB0001296 (Maltotetraose)

3D-SDF for HMDB0001296 (Maltotetraose)

PDB for HMDB0001296 (Maltotetraose)

3D PDB for HMDB0001296 (Maltotetraose)

SMILES for HMDB0001296 (Maltotetraose)

INCHI for HMDB0001296 (Maltotetraose)

Structure for HMDB0001296 (Maltotetraose)

3D Structure for HMDB0001296 (Maltotetraose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra