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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:55:42 UTC

Update Date

2021-09-24 00:55:42 UTC

HMDB ID

HMDB0303308

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Starch, pregelatinized

Description

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol 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. Based on a literature review very few articles have been published on 5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

Structure

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


  Mrv1533007131513502D          

 47 50  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
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 23 11  1  0  0  0  0
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 25 18  1  0  0  0  0
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 29  5  1  0  0  0  0
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 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  2  1  0  0  0  0
 39 21  1  0  0  0  0
 40  3  1  0  0  0  0
 40 22  1  0  0  0  0
 41  7  1  0  0  0  0
 41 25  1  0  0  0  0
 42  8  1  0  0  0  0
 42 11  1  0  0  0  0
 43  9  1  0  0  0  0
 43 25  1  0  0  0  0
 44 10  1  0  0  0  0
 44 26  1  0  0  0  0
 45 12  1  0  0  0  0
 45 27  1  0  0  0  0
 46 23  1  0  0  0  0
 46 27  1  0  0  0  0
 47 24  1  0  0  0  0
 47 26  1  0  0  0  0
M  END

HMDB0303308
     RDKit          3D
Starch, pregelatinized
 95 98  0  0  0  0  0  0  0  0999 V2000
    2.3060    5.4930    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    4.5191    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    4.8533    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.9358   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    4.7492   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    5.7699   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    2.9670   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.8356   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.9352   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.9936   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.0377   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8803    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.5488   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4012   -4.1481    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708   -3.9224    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.8602   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436   -4.9579   -1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -3.8291   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -3.7581   -2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5302   -3.3384   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.3661   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533007131513502D          

 47 50  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  2  1  0  0  0  0
 39 21  1  0  0  0  0
 40  3  1  0  0  0  0
 40 22  1  0  0  0  0
 41  7  1  0  0  0  0
 41 25  1  0  0  0  0
 42  8  1  0  0  0  0
 42 11  1  0  0  0  0
 43  9  1  0  0  0  0
 43 25  1  0  0  0  0
 44 10  1  0  0  0  0
 44 26  1  0  0  0  0
 45 12  1  0  0  0  0
 45 27  1  0  0  0  0
 46 23  1  0  0  0  0
 46 27  1  0  0  0  0
 47 24  1  0  0  0  0
 47 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303308

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3

> <INCHI_KEY>
YJISHJVIRFPGGN-UHFFFAOYSA-N

> <FORMULA>
C27H48O20

> <MOLECULAR_WEIGHT>
692.661

> <EXACT_MASS>
692.273893946

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.0639177008832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-6.177994181333334

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195512246322211

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757909839326906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.608312634979244

> <JCHEM_POLAR_SURFACE_AREA>
305.6

> <JCHEM_REFRACTIVITY>
146.05459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303308
     RDKit          3D
Starch, pregelatinized
 95 98  0  0  0  0  0  0  0  0999 V2000
    2.3060    5.4930    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    4.5191    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    4.8533    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.9358   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    4.7492   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    5.7699   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    2.9670   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.8356   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.9352   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.9936   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.0377   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8803    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.5488   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -2.6185    0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -2.5971   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -2.4182    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.1520    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -0.1392    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777   -3.5221    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -4.1481    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708   -3.9224    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.8602   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436   -4.9579   -1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -3.8291   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -3.7581   -2.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.2253   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.3384   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.3661   -1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.3080   -2.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.7755   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.0425   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.5226   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.8501   -1.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.5567   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -3.0150   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -3.5394   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.9390    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -0.0193    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7032   -0.4673    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -0.3238    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.2925    2.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    0.4617    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.0451    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    4.2375   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    4.0728   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    5.0310    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    6.3844    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    5.1297    3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    6.3878    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    5.7514    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    5.8729    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    3.4903    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    4.0581   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    5.1503   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    6.6518   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.5810    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    1.4231   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.4603   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.5993    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -0.9424   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -1.7265   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -2.1877    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295   -0.8568    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   -1.2488    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053    0.5392    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2392   -5.2603    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2931   -4.7578    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4777   -3.8290    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184   -2.9378    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5938   -2.9791   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9755   -4.6784   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -4.7576   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -3.4043   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -2.5989   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.2623    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -0.6463   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -2.6185   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.6549   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.4822    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.5535   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -3.5307   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -3.1704    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -3.0855   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -1.7905    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -0.6098    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336   -1.4111    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.2670    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    0.3892    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -2.1153    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    1.2746    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.2720    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    4.7612   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    4.3158   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    4.6760    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    6.6567    0.7546 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
  4  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46  3  1  0
 30 11  1  0
 42 32  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 32 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4    9   28                                                       
CONECT    5   10   29                                                       
CONECT    6   11   30                                                       
CONECT    7   12   41                                                       
CONECT    8    1   13   42                                                  
CONECT    9    4   21   43                                                  
CONECT   10    5   22   44                                                  
CONECT   11    6   23   42                                                  
CONECT   12    7   24   45                                                  
CONECT   13    8   14   31                                                  
CONECT   14   13   23   32                                                  
CONECT   15   18   21   33                                                  
CONECT   16   19   22   34                                                  
CONECT   17   20   24   35                                                  
CONECT   18   15   25   36                                                  
CONECT   19   16   26   37                                                  
CONECT   20   17   27   38                                                  
CONECT   21    9   15   39                                                  
CONECT   22   10   16   40                                                  
CONECT   23   11   14   46                                                  
CONECT   24   12   17   47                                                  
CONECT   25   18   41   43                                                  
CONECT   26   19   44   47                                                  
CONECT   27   20   45   46                                                  
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    2   21                                                       
CONECT   40    3   22                                                       
CONECT   41    7   25                                                       
CONECT   42    8   11                                                       
CONECT   43    9   25                                                       
CONECT   44   10   26                                                       
CONECT   45   12   27                                                       
CONECT   46   23   27                                                       
CONECT   47   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0303308
HETATM    1  C1  UNL     1       2.306   5.493   2.764  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.648   4.519   2.049  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.483   4.853   0.685  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.234   3.936  -0.210  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.003   4.749  -1.266  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.724   5.770  -0.674  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.562   2.967  -0.863  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.226   2.836  -0.698  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.388   1.935  -1.516  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.202   0.994  -0.990  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.489   0.038  -0.089  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.391  -0.880   0.497  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.085  -1.549  -0.473  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.757  -2.618   0.188  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.114  -2.597  -0.026  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.909  -2.418   1.246  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.763  -1.152   1.201  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.899  -0.139   0.739  1.00  0.00           O  
HETATM   19  O8  UNL     1      -5.578  -3.522   1.672  1.00  0.00           O  
HETATM   20  C12 UNL     1      -6.401  -4.148   0.787  1.00  0.00           C  
HETATM   21  C13 UNL     1      -7.871  -3.922   1.101  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.092  -3.860  -0.661  1.00  0.00           C  
HETATM   23  O9  UNL     1      -6.544  -4.958  -1.408  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.586  -3.829  -0.794  1.00  0.00           C  
HETATM   25  O10 UNL     1      -4.236  -3.758  -2.137  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.179  -2.225  -1.456  1.00  0.00           C  
HETATM   27  O11 UNL     1      -0.530  -3.338  -0.860  1.00  0.00           O  
HETATM   28  C17 UNL     1      -0.055  -1.366  -1.991  1.00  0.00           C  
HETATM   29  O12 UNL     1       0.808  -2.308  -2.622  1.00  0.00           O  
HETATM   30  C18 UNL     1       0.606  -0.776  -0.778  1.00  0.00           C  
HETATM   31  O13 UNL     1       1.722  -0.042  -0.964  1.00  0.00           O  
HETATM   32  C19 UNL     1       2.846  -0.523  -0.303  1.00  0.00           C  
HETATM   33  O14 UNL     1       3.806  -0.850  -1.246  1.00  0.00           O  
HETATM   34  C20 UNL     1       4.866  -1.557  -0.747  1.00  0.00           C  
HETATM   35  C21 UNL     1       4.509  -3.015  -0.544  1.00  0.00           C  
HETATM   36  O15 UNL     1       4.144  -3.539  -1.785  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.506  -0.939   0.467  1.00  0.00           C  
HETATM   38  O16 UNL     1       6.477  -0.019   0.164  1.00  0.00           O  
HETATM   39  C23 UNL     1       7.703  -0.467   0.638  1.00  0.00           C  
HETATM   40  C24 UNL     1       4.540  -0.324   1.418  1.00  0.00           C  
HETATM   41  O17 UNL     1       3.838  -1.293   2.135  1.00  0.00           O  
HETATM   42  C25 UNL     1       3.482   0.462   0.637  1.00  0.00           C  
HETATM   43  O18 UNL     1       2.568   1.045   1.506  1.00  0.00           O  
HETATM   44  C26 UNL     1      -0.379   4.237  -0.869  1.00  0.00           C  
HETATM   45  O19 UNL     1      -1.755   4.073  -0.861  1.00  0.00           O  
HETATM   46  C27 UNL     1       0.041   5.031   0.347  1.00  0.00           C  
HETATM   47  O20 UNL     1      -0.297   6.384   0.206  1.00  0.00           O  
HETATM   48  H1  UNL     1       2.379   5.130   3.809  1.00  0.00           H  
HETATM   49  H2  UNL     1       1.628   6.388   2.803  1.00  0.00           H  
HETATM   50  H3  UNL     1       3.288   5.751   2.318  1.00  0.00           H  
HETATM   51  H4  UNL     1       1.966   5.873   0.592  1.00  0.00           H  
HETATM   52  H5  UNL     1       3.061   3.490   0.428  1.00  0.00           H  
HETATM   53  H6  UNL     1       3.699   4.058  -1.820  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.325   5.150  -2.040  1.00  0.00           H  
HETATM   55  H8  UNL     1       3.341   6.652  -0.941  1.00  0.00           H  
HETATM   56  H9  UNL     1      -0.020   2.581   0.355  1.00  0.00           H  
HETATM   57  H10 UNL     1      -2.028   1.423  -0.355  1.00  0.00           H  
HETATM   58  H11 UNL     1      -1.786   0.460  -1.801  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.075   0.599   0.777  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.842  -0.942  -1.018  1.00  0.00           H  
HETATM   61  H14 UNL     1      -4.337  -1.727  -0.678  1.00  0.00           H  
HETATM   62  H15 UNL     1      -4.140  -2.188   2.046  1.00  0.00           H  
HETATM   63  H16 UNL     1      -6.030  -0.857   2.241  1.00  0.00           H  
HETATM   64  H17 UNL     1      -6.657  -1.249   0.591  1.00  0.00           H  
HETATM   65  H18 UNL     1      -4.705   0.539   1.407  1.00  0.00           H  
HETATM   66  H19 UNL     1      -6.239  -5.260   0.916  1.00  0.00           H  
HETATM   67  H20 UNL     1      -8.293  -4.758   1.677  1.00  0.00           H  
HETATM   68  H21 UNL     1      -8.478  -3.829   0.160  1.00  0.00           H  
HETATM   69  H22 UNL     1      -8.018  -2.938   1.619  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.594  -2.979  -1.063  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.976  -4.678  -2.234  1.00  0.00           H  
HETATM   72  H25 UNL     1      -4.187  -4.758  -0.366  1.00  0.00           H  
HETATM   73  H26 UNL     1      -4.973  -3.404  -2.681  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.753  -2.599  -2.355  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.597  -3.262   0.135  1.00  0.00           H  
HETATM   76  H29 UNL     1      -0.431  -0.646  -2.722  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.472  -2.618  -1.954  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.762  -1.655  -0.085  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.609  -1.482   0.246  1.00  0.00           H  
HETATM   80  H33 UNL     1       5.662  -1.553  -1.549  1.00  0.00           H  
HETATM   81  H34 UNL     1       5.444  -3.531  -0.247  1.00  0.00           H  
HETATM   82  H35 UNL     1       3.748  -3.170   0.225  1.00  0.00           H  
HETATM   83  H36 UNL     1       4.745  -3.085  -2.457  1.00  0.00           H  
HETATM   84  H37 UNL     1       5.988  -1.790   1.013  1.00  0.00           H  
HETATM   85  H38 UNL     1       7.676  -0.610   1.757  1.00  0.00           H  
HETATM   86  H39 UNL     1       8.034  -1.411   0.135  1.00  0.00           H  
HETATM   87  H40 UNL     1       8.516   0.267   0.468  1.00  0.00           H  
HETATM   88  H41 UNL     1       5.019   0.389   2.088  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.358  -2.115   2.292  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.983   1.275   0.081  1.00  0.00           H  
HETATM   91  H44 UNL     1       3.096   1.272   2.336  1.00  0.00           H  
HETATM   92  H45 UNL     1      -0.001   4.761  -1.753  1.00  0.00           H  
HETATM   93  H46 UNL     1      -2.173   4.316  -0.002  1.00  0.00           H  
HETATM   94  H47 UNL     1      -0.558   4.676   1.237  1.00  0.00           H  
HETATM   95  H48 UNL     1      -1.056   6.657   0.755  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4   46   51
CONECT    4    5    7   52
CONECT    5    6   53   54
CONECT    6   55
CONECT    7    8
CONECT    8    9   44   56
CONECT    9   10
CONECT   10   11   57   58
CONECT   11   12   30   59
CONECT   12   13
CONECT   13   14   26   60
CONECT   14   15
CONECT   15   16   24   61
CONECT   16   17   19   62
CONECT   17   18   63   64
CONECT   18   65
CONECT   19   20
CONECT   20   21   22   66
CONECT   21   67   68   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   72
CONECT   25   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   32
CONECT   32   33   42   79
CONECT   33   34
CONECT   34   35   37   80
CONECT   35   36   81   82
CONECT   36   83
CONECT   37   38   40   84
CONECT   38   39
CONECT   39   85   86   87
CONECT   40   41   42   88
CONECT   41   89
CONECT   42   43   90
CONECT   43   91
CONECT   44   45   46   92
CONECT   45   93
CONECT   46   47   94
CONECT   47   95
END

HMDB0303308
     RDKit          3D
Starch, pregelatinized
 95 98  0  0  0  0  0  0  0  0999 V2000
    2.3060    5.4930    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    4.5191    2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    4.8533    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.9358   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    4.7492   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    5.7699   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    2.9670   -0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    2.8356   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.9352   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.9936   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.0377   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8803    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.5488   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -2.6185    0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -2.5971   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -2.4182    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.1520    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4012   -4.1481    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8708   -3.9224    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.8602   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436   -4.9579   -1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -3.8291   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5397   -0.3238    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7483   -3.1704    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -3.0855   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -1.7905    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0963    1.2720    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0560    6.6567    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂₀

Average Molecular Weight

692.661

Monoisotopic Molecular Weight

692.273893946

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO

InChI Identifier

InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3

InChI Key

YJISHJVIRFPGGN-UHFFFAOYSA-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
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303308)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)

Crustacean

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Mollusk

Pinniped

True seal (FooDB: FOOD00600)

Seaweed

Kombu (FooDB: FOOD00602)
Agar (FooDB: FOOD00284)

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Fruit product

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Beverage

Distilled beverage

Spirit (FooDB: FOOD00276)
Liquor (FooDB: FOOD00616)
Whisky (FooDB: FOOD00623)

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Other beverage

Fortified wines

Sherry (FooDB: FOOD00632)
Vermouth (FooDB: FOOD00631)

Water

Water (FooDB: FOOD00664)

Alcoholic beverage

Other alcoholic beverage (FooDB: FOOD00278)

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Baby food

Baby food (FooDB: FOOD00668)

Animal origin

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Poultry

Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Turkey (FooDB: FOOD00494)
Chicken (FooDB: FOOD00329)

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)
Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
Hard wheat (FooDB: FOOD00242)
White bread (FooDB: FOOD00987)

Cereal product

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Crisp bread (FooDB: FOOD00640)

Baking good

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Condiment

Substitute

Sugar substitute (FooDB: FOOD00656)

Seasoning

Salt (FooDB: FOOD00647)

Sauce

Sauce (FooDB: FOOD00646)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Dish

Ground meat

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Cold cut (FooDB: FOOD00770)

Other dish

Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)
Soup (FooDB: FOOD00670)

Fat and oil

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Animal fat

Fish oil (FooDB: FOOD00990)

Milk and milk product

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Fermented milk product

Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)
Ymer (FooDB: FOOD00638)

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Frozen dessert

Ice cream (FooDB: FOOD00624)
Other frozen dessert (FooDB: FOOD00729)

Other confectionery

Spread

Chocolate spread (FooDB: FOOD00676)

Cocoa and cocoa product

Cocoa product

Coffee and coffee product

Coffee

Snack

Cracker (FooDB: FOOD00787)
Other snack food (FooDB: FOOD00639)

Egg

Eggs (FooDB: FOOD00619)

Tea

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-6.2	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	305.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.05 m³·mol⁻¹	ChemAxon
Polarizability	67.06 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]+	246.696	32859911
AllCCS	[M+H-H2O]+	246.243	32859911
AllCCS	[M+Na]+	247.17	32859911
AllCCS	[M+NH4]+	247.071	32859911
AllCCS	[M-H]-	252.889	32859911
AllCCS	[M+Na-2H]-	255.339	32859911
AllCCS	[M+HCOO]-	258.164	32859911
DeepCCS	[M+H]+	237.933	30932474
DeepCCS	[M-H]-	235.537	30932474
DeepCCS	[M-2H]-	268.423	30932474
DeepCCS	[M+Na]+	243.845	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.94 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	669.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	85.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	374.0 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	357.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1104.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	762.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	133.4 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	1029.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	659.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	660.4 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	607.5 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Starch, pregelatinized,2TMS,isomer #42	COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	5238.6	Semi standard non polar	33892256
Starch, pregelatinized,2TMS,isomer #42	COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	4577.5	Standard non polar	33892256
Starch, pregelatinized,2TMS,isomer #42	COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O	8258.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Positive-QTOF	splash10-004i-0900536000-120a8404038926d2ad68	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Positive-QTOF	splash10-01ta-0902310000-6886d7247f4bbdb9ef36	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Positive-QTOF	splash10-004i-1902101000-b25c5962ac1da536e0b4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Negative-QTOF	splash10-0096-1900347000-7d0d0c0dfc1d94907b07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Negative-QTOF	splash10-00b9-3900233000-d1f605f919e047332100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Negative-QTOF	splash10-004i-4902101000-1142ac3898cd264bff89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Positive-QTOF	splash10-002f-0000019000-f85ee7eee1db3e54055a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Positive-QTOF	splash10-056v-2400239000-6d97caf61f249da4fc87	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Positive-QTOF	splash10-0a4i-6801193000-79c747d22b9e47ee2eaa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 10V, Negative-QTOF	splash10-0006-0100019000-b1a11ec7a16fa72f83a7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 20V, Negative-QTOF	splash10-006x-4200059000-5e41d04895fe55c2ac52	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Starch, pregelatinized 40V, Negative-QTOF	splash10-0a5c-9402033000-d8ab405ef5b36ea7ed2a	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010324

KNApSAcK ID

Not Available

Chemspider ID

21247658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24836924

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Starch, pregelatinized (HMDB0303308)

MOL for HMDB0303308 (Starch, pregelatinized)

3D MOL for HMDB0303308 (Starch, pregelatinized)

3D SDF for HMDB0303308 (Starch, pregelatinized)

3D-SDF for HMDB0303308 (Starch, pregelatinized)

PDB for HMDB0303308 (Starch, pregelatinized)

3D PDB for HMDB0303308 (Starch, pregelatinized)

SMILES for HMDB0303308 (Starch, pregelatinized)

INCHI for HMDB0303308 (Starch, pregelatinized)

Structure for HMDB0303308 (Starch, pregelatinized)

3D Structure for HMDB0303308 (Starch, pregelatinized)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra