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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:19:27 UTC

Update Date

2021-09-26 23:15:44 UTC

HMDB ID

HMDB0258656

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Syrups, hydrolyzed starch, hydrogenated

Description

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol 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 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Syrups, hydrolyzed starch, hydrogenated is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Syrups, hydrolyzed starch, hydrogenated is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 09041214262D          

 34 35  0  0  0  0            999 V2000
   -1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    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
    0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
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 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 32  8  1  0  0  0  0
 32 18  1  0  0  0  0
 33 15  1  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 34 17  1  0  0  0  0
M  END

HMDB0258656
     RDKit          3D
Syrups, hydrolyzed starch, hydrogenated
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6700   -1.7846   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.3178   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.8448   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.3923   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7071    1.2656    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.6456    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.0600   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.5482   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.3176   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.3183   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.3837   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.2918    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.7416   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.6750   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -2.6798   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -3.6623   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -0.9335   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -1.8130    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    0.0509    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    0.9279    0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.8467    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.0887   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.1298    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.3161    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2002    1.2233    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6289   -0.2428    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1844    1.0035   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5442   -3.0985   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.1086   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5371    1.8637    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 29  9  1  0
 25 16  1  0
  1 35  1  0
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 34 68  1  0
M  END

  Mrv0541 09041214262D          

 34 35  0  0  0  0            999 V2000
   -1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    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
    0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0258656

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2

> <INCHI_KEY>
XJCCHWKNFMUJFE-UHFFFAOYSA-N

> <FORMULA>
C18H34O16

> <MOLECULAR_WEIGHT>
506.453

> <EXACT_MASS>
506.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.16442266179702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-7.2716901400000005

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359687407527364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.879386751508196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5178645452747315

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
103.2302

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258656
     RDKit          3D
Syrups, hydrolyzed starch, hydrogenated
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6700   -1.7846   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.3178   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.8448   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.3923   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.2454    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    1.2365   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    0.7220    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    1.2656    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.6456    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.0600   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.5482   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.3176   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.3183   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.3837   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.2918    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.7416   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.6750   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -2.6798   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -3.6623   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -0.9335   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -1.8130    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    0.0509    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    0.9279    0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.8467    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.0887   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.1298    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.3161    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.6123    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    2.8564    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.7294    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    2.9055    1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.2233    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587    0.9930    2.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568   -1.0480   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.4268   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -2.0575   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.6760   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.6133   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.2428    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    1.3092   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -0.1180    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.1677    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.3303    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.7181   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -1.8740   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -3.0420   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.1452   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    1.0035   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.1617    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -3.0985   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.1086   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -3.8462   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -0.3804   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -1.2781    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -0.5088    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.8637    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.1063    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    2.4248   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.0077    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.4556    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.8185    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    2.9689   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.0264    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    3.6781    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.0259    3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.2874    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812    0.2544    2.8262 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
  3  5  1  0
  5  6  1  0
  5  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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 29  9  1  0
 25 16  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5   19                                                       
CONECT    2    6   20                                                       
CONECT    3    7   21                                                       
CONECT    4    8   22                                                       
CONECT    5    1    9   23                                                  
CONECT    6    2   15   24                                                  
CONECT    7    3   10   31                                                  
CONECT    8    4   16   32                                                  
CONECT    9    5   15   25                                                  
CONECT   10    7   11   26                                                  
CONECT   11   10   13   27                                                  
CONECT   12   14   16   28                                                  
CONECT   13   11   17   29                                                  
CONECT   14   12   18   30                                                  
CONECT   15    6    9   33                                                  
CONECT   16    8   12   34                                                  
CONECT   17   13   31   34                                                  
CONECT   18   14   32   33                                                  
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31    7   17                                                       
CONECT   32    8   18                                                       
CONECT   33   15   18                                                       
CONECT   34   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0258656
HETATM    1  O1  UNL     1      -6.670  -1.785  -0.613  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.825  -1.318  -1.602  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.512  -0.845  -0.978  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.710  -0.392  -1.994  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.889   0.245   0.028  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.544   1.236  -0.700  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.741   0.722   0.830  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.707   1.266   0.050  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.483   0.646   0.254  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.925   0.060  -0.837  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.281  -0.548  -0.647  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.766  -1.318  -1.854  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.186  -2.318  -2.162  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.334   0.384  -0.107  1.00  0.00           C  
HETATM   15  O7  UNL     1       2.518  -0.292   0.177  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.602   0.176  -0.565  1.00  0.00           C  
HETATM   17  O8  UNL     1       4.164  -0.742  -1.404  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.967  -1.675  -0.781  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.421  -2.680  -1.811  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.237  -3.662  -1.274  1.00  0.00           O  
HETATM   21  C12 UNL     1       6.209  -0.934  -0.307  1.00  0.00           C  
HETATM   22  O10 UNL     1       7.135  -1.813   0.255  1.00  0.00           O  
HETATM   23  C13 UNL     1       5.766   0.051   0.716  1.00  0.00           C  
HETATM   24  O11 UNL     1       6.846   0.928   0.968  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.569   0.847   0.369  1.00  0.00           C  
HETATM   26  O12 UNL     1       5.001   2.089  -0.151  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.836   1.130   1.109  1.00  0.00           C  
HETATM   28  O13 UNL     1       0.891   0.316   2.257  1.00  0.00           O  
HETATM   29  C16 UNL     1      -0.567   1.612   0.972  1.00  0.00           C  
HETATM   30  O14 UNL     1      -0.530   2.856   0.322  1.00  0.00           O  
HETATM   31  C17 UNL     1      -4.186   1.729   1.860  1.00  0.00           C  
HETATM   32  O15 UNL     1      -4.674   2.905   1.296  1.00  0.00           O  
HETATM   33  C18 UNL     1      -5.200   1.223   2.835  1.00  0.00           C  
HETATM   34  O16 UNL     1      -6.459   0.993   2.313  1.00  0.00           O  
HETATM   35  H1  UNL     1      -7.257  -1.048  -0.261  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.283  -0.427  -2.099  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.634  -2.058  -2.407  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.052  -1.676  -0.442  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.677   0.613  -2.049  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.629  -0.243   0.687  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.494   1.309  -0.492  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.300  -0.118   1.396  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.676  -0.168   1.013  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.125  -1.330   0.156  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.884  -0.718  -2.754  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.672  -1.874  -1.535  1.00  0.00           H  
HETATM   47  H13 UNL     1      -0.156  -3.042  -1.486  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.545   1.145  -0.880  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.184   1.004  -1.213  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.454  -2.162   0.079  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.544  -3.098  -2.342  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.021  -2.109  -2.566  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.048  -3.846  -0.318  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.624  -0.380  -1.177  1.00  0.00           H  
HETATM   55  H21 UNL     1       7.937  -1.278   0.476  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.615  -0.509   1.683  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.537   1.864   1.061  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.042   1.106   1.325  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.215   2.425  -0.680  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.481   2.008   1.322  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.103   0.456   2.833  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.952   1.818   1.994  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.272   2.969  -0.231  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.298   2.026   2.508  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.562   3.678   1.880  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.348   2.026   3.621  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.835   0.287   3.354  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.881   0.254   2.826  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   36   37
CONECT    3    4    5   38
CONECT    4   39
CONECT    5    6    7   40
CONECT    6   41
CONECT    7    8   31   42
CONECT    8    9
CONECT    9   10   29   43
CONECT   10   11
CONECT   11   12   14   44
CONECT   12   13   45   46
CONECT   13   47
CONECT   14   15   27   48
CONECT   15   16
CONECT   16   17   25   49
CONECT   17   18
CONECT   18   19   21   50
CONECT   19   20   51   52
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   58
CONECT   26   59
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   62
CONECT   30   63
CONECT   31   32   33   64
CONECT   32   65
CONECT   33   34   66   67
CONECT   34   68
END

HMDB0258656
     RDKit          3D
Syrups, hydrolyzed starch, hydrogenated
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6700   -1.7846   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.3178   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.8448   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.3923   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.2454    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    1.2365   -0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    0.7220    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    1.2656    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.6456    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.0600   -0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.5482   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.3176   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.3183   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.3837   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.2918    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1760   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.7416   -1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.6750   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -2.6798   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -3.6623   -1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -0.9335   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347   -1.8130    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    0.0509    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    0.9279    0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.8467    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.0887   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.1298    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    0.3161    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.6123    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    2.8564    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.7294    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    2.9055    1.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.2233    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587    0.9930    2.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568   -1.0480   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830   -0.4268   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -2.0575   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -1.6760   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.6133   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.2428    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    1.3092   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -0.1180    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -0.1677    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -1.3303    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.7181   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -1.8740   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -3.0420   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.1452   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    1.0035   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -2.1617    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -3.0985   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.1086   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -3.8462   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   -0.3804   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -1.2781    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -0.5088    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.8637    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.1063    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    2.4248   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.0077    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.4556    2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    1.8185    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    2.9689   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.0264    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    3.6781    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.0259    3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.2874    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812    0.2544    2.8262 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
  3  5  1  0
  5  6  1  0
  5  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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 29  9  1  0
 25 16  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₄O₁₆

Average Molecular Weight

506.453

Monoisotopic Molecular Weight

506.18468504

IUPAC Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

Traditional Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO

InChI Identifier

InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2

InChI Key

XJCCHWKNFMUJFE-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
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acyl
Sugar alcohol
Oxane
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-3.2	ALOGPS
logP	-7.3	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	279.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	103.23 m³·mol⁻¹	ChemAxon
Polarizability	47.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.559	30932474
DeepCCS	[M-H]-	206.201	30932474
DeepCCS	[M-2H]-	240.099	30932474
DeepCCS	[M+Na]+	215.835	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	207.9	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Syrups, hydrolyzed starch, hydrogenated	OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO	3411.5	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated	OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO	4682.1	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated	OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO	4225.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Syrups, hydrolyzed starch, hydrogenated,4TMS,isomer #406	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3939.2	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,4TMS,isomer #406	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3789.8	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,4TMS,isomer #406	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5952.4	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #451	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3832.7	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #451	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3814.6	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #451	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5598.2	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #577	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O[Si](C)(C)C)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3840.5	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #577	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O[Si](C)(C)C)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3808.4	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #577	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O[Si](C)(C)C)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5591.8	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #682	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(CO)O[Si](C)(C)C)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3845.3	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #682	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(CO)O[Si](C)(C)C)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3817.7	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #682	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(CO)O[Si](C)(C)C)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5614.4	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #722	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3845.9	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #722	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3809.9	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #722	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5570.8	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #723	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3831.4	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #723	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3799.3	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #723	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5543.4	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #724	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3849.6	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #724	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3798.3	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,5TMS,isomer #724	C[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5552.3	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #101	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	4694.6	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #101	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	4372.4	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #101	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	6309.3	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #103	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	4690.3	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #103	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	4325.2	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #103	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O	6253.4	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #139	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	4688.9	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #139	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	4292.5	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #139	CC(C)(C)[Si](C)(C)OCC1OC(OC(C(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O	6229.5	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #155	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4558.2	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #155	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4319.6	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #155	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	6252.9	Standard polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #180	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4660.4	Semi standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #180	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4272.5	Standard non polar	33892256
Syrups, hydrolyzed starch, hydrogenated,3TBDMS,isomer #180	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6192.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (Non-derivatized)	splash10-0uxr-0892000000-12e20e7f4e05ce718d9f	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Syrups, hydrolyzed starch, hydrogenated GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2860375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3625615

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Syrups, hydrolyzed starch, hydrogenated (HMDB0258656)

MOL for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

3D MOL for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

3D SDF for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

3D-SDF for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

PDB for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

3D PDB for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

SMILES for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

INCHI for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

Structure for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

3D Structure for HMDB0258656 (Syrups, hydrolyzed starch, hydrogenated)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra