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Showing metabocard for Hexyl-agarose (HMDB0253166)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:22:59 UTC
Update Date2021-09-26 23:06:13 UTC
HMDB IDHMDB0253166
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexyl-agarose
DescriptionHexyl-agarose 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 Hexyl-agarose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexyl-agarose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexyl-agarose 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253166 (Hexyl-agarose)

  Mrv1652309112113232D          

 49 54  0  0  0  0            999 V2000
   10.3912    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0253166 (Hexyl-agarose)

HMDB0253166
     RDKit          3D
Hexyl-agarose
 99104  0  0  0  0  0  0  0  0999 V2000
   -8.1793    3.3462   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 69  1  0
 16 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
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 37 88  1  0
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 44 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
M  END
Download

3D SDF for HMDB0253166 (Hexyl-agarose)

  Mrv1652309112113232D          

 49 54  0  0  0  0            999 V2000
   10.3912    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6559   -1.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    2.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    2.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -0.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161    2.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453    1.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 29 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253166

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O19/c1-2-3-4-5-6-30(26(39)17(35)15(33)12(8-32)48-30)49-22-14-10-42-25(22)20(38)29(45-14)47-23-16(34)11(7-31)44-28(19(23)37)46-21-13-9-41-24(21)18(36)27(40)43-13/h11-29,31-40H,2-10H2,1H3

> <INCHI_KEY>
WBDCZRRZKJAMOY-UHFFFAOYSA-N

> <FORMULA>
C30H50O19

> <MOLECULAR_WEIGHT>
714.711

> <EXACT_MASS>
714.29462939

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.35857644559178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-2-hexyl-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-3.2584284966666672

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.832968933660911

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.181888801962556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6488639468007813

> <JCHEM_POLAR_SURFACE_AREA>
285.36999999999995

> <JCHEM_REFRACTIVITY>
154.03770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-2-hexyl-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253166 (Hexyl-agarose)

HMDB0253166
     RDKit          3D
Hexyl-agarose
 99104  0  0  0  0  0  0  0  0999 V2000
   -8.1793    3.3462   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7561    3.2863    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    3.8056    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    3.0328   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    1.5739    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.7955   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.6695   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -1.2215   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.9461   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -2.2568   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -2.6603   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -1.5512   -2.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.4421   -2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.1312   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.0462   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.2118   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -0.6163    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -1.1107    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.7488    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -2.8173    1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -2.1052    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.5945    2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.2250    2.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -1.8195    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -0.6489   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.2881   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937    0.6546   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    0.3665   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.3282   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200    2.1954   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.1576   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.8136   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    3.3153    0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    1.9851    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857    1.9172    1.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    0.7626   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.0038   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    0.7425   -1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.9759    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.1903   -0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -2.3481   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267   -3.1357   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2237   -4.2837   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3901   -1.8288    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -2.7975    1.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -1.3744    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -0.4368    2.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.9361    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1518    1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    2.5732   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2667    3.1224   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583    4.3659   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    2.2722    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4307    3.9860    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459    3.8698    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    4.8593    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    3.4425    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    3.0442   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    1.1364    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.5854    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133    1.2693   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522    0.9417   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -0.2932   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -3.0056   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.0847   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043   -3.4399   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    0.4484   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    0.8322   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.9805   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.9335   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.8530   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.9870    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -3.4851    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.2326    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -2.0518    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -1.8726    3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.1934    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -0.8603   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    0.1317   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268   -0.6744   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    0.7283   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556    1.8949   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    2.5998   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897    3.7468   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    3.9453    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6392    2.5605    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097    1.8067    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.7121    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.6787   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265   -2.9852    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342   -2.5021   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471   -3.4270   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -4.9267   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473   -0.9761    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -3.1106    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -2.2733    2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -0.4946    3.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -1.7607    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.0181    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  0
 37 38  1  0
 16 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48  7  1  0
 13  9  1  0
 37 18  1  0
 39 10  1  0
 31 27  1  0
 36 28  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  9 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 44 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
M  END
Download

PDB for HMDB0253166 (Hexyl-agarose)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      19.397   0.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.221   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.779   1.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.477   2.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.800   1.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.312   2.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.390   2.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.855   2.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.983   1.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.646   0.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.181   0.218   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.053   1.487   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.011  -1.293   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.424  -2.066   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.891  -1.277   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.218   2.244   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.702   4.536   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.261   4.383   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.371   5.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.080   6.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.509   7.348   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.848   6.587   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.089   5.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.050   3.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.513   4.034   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.636   5.300   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.884   2.235   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.213   2.684   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.433   4.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.893   4.001   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.133   2.662   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.912   1.333   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.452   1.345   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.103  -0.188   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.256  -0.679   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.602  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.966  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.671   1.387   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.523  -1.333   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.166  -3.028   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.690   5.307   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.106   5.657   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.630   5.514   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.591   3.706   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   18                                             
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    8                                                            
CONECT   18    7   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   20                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   48                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   37                                                       
CONECT   44   42                                                            
CONECT   45   41                                                            
CONECT   46   30   47                                                       
CONECT   47   46                                                            
CONECT   48   29                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END
Download

3D PDB for HMDB0253166 (Hexyl-agarose)

COMPND    HMDB0253166
HETATM    1  C1  UNL     1      -8.179   3.346  -1.132  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.756   3.286   0.322  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.357   3.806   0.506  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.325   3.033  -0.271  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.322   1.574   0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.291   0.796  -0.600  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.240  -0.670  -0.237  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.262  -1.222  -1.056  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.984  -0.946  -0.842  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.241  -2.257  -0.634  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.981  -2.660  -2.076  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.156  -1.551  -2.862  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.197  -0.442  -2.035  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.202  -0.131  -1.535  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.966   0.046  -2.713  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.829  -1.212  -0.744  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.692  -0.616   0.208  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.966  -1.111   0.121  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.414  -1.749   1.430  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.589  -2.817   1.687  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.882  -2.105   1.380  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.612  -1.594   2.625  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.772  -0.225   2.617  1.00  0.00           O  
HETATM   24  O7  UNL     1       5.513  -1.819   0.218  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.274  -0.649  -0.414  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.268   0.288  -0.144  1.00  0.00           O  
HETATM   27  C19 UNL     1       6.894   0.655  -1.299  1.00  0.00           C  
HETATM   28  C20 UNL     1       8.402   0.366  -1.289  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.856   1.328  -2.387  1.00  0.00           C  
HETATM   30  O9  UNL     1       7.820   2.195  -2.629  1.00  0.00           O  
HETATM   31  C22 UNL     1       6.969   2.158  -1.504  1.00  0.00           C  
HETATM   32  C23 UNL     1       7.699   2.814  -0.381  1.00  0.00           C  
HETATM   33  O10 UNL     1       6.725   3.315   0.506  1.00  0.00           O  
HETATM   34  C24 UNL     1       8.663   1.985   0.371  1.00  0.00           C  
HETATM   35  O11 UNL     1       8.286   1.917   1.737  1.00  0.00           O  
HETATM   36  O12 UNL     1       8.991   0.763  -0.129  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.948   0.004  -0.114  1.00  0.00           C  
HETATM   38  O13 UNL     1       3.563   0.743  -1.224  1.00  0.00           O  
HETATM   39  O14 UNL     1      -0.048  -1.976   0.013  1.00  0.00           O  
HETATM   40  O15 UNL     1      -5.435  -1.190  -0.775  1.00  0.00           O  
HETATM   41  C26 UNL     1      -5.823  -2.348  -0.112  1.00  0.00           C  
HETATM   42  C27 UNL     1      -6.827  -3.136  -0.898  1.00  0.00           C  
HETATM   43  O16 UNL     1      -7.224  -4.284  -0.257  1.00  0.00           O  
HETATM   44  C28 UNL     1      -6.390  -1.829   1.209  1.00  0.00           C  
HETATM   45  O17 UNL     1      -7.117  -2.798   1.866  1.00  0.00           O  
HETATM   46  C29 UNL     1      -5.191  -1.374   2.008  1.00  0.00           C  
HETATM   47  O18 UNL     1      -5.659  -0.437   2.927  1.00  0.00           O  
HETATM   48  C30 UNL     1      -4.036  -0.936   1.200  1.00  0.00           C  
HETATM   49  O19 UNL     1      -3.427   0.152   1.814  1.00  0.00           O  
HETATM   50  H1  UNL     1      -7.658   2.573  -1.706  1.00  0.00           H  
HETATM   51  H2  UNL     1      -9.267   3.122  -1.177  1.00  0.00           H  
HETATM   52  H3  UNL     1      -8.058   4.366  -1.557  1.00  0.00           H  
HETATM   53  H4  UNL     1      -7.918   2.272   0.687  1.00  0.00           H  
HETATM   54  H5  UNL     1      -8.431   3.986   0.876  1.00  0.00           H  
HETATM   55  H6  UNL     1      -6.146   3.870   1.572  1.00  0.00           H  
HETATM   56  H7  UNL     1      -6.362   4.859   0.109  1.00  0.00           H  
HETATM   57  H8  UNL     1      -4.333   3.443   0.008  1.00  0.00           H  
HETATM   58  H9  UNL     1      -5.511   3.044  -1.346  1.00  0.00           H  
HETATM   59  H10 UNL     1      -6.333   1.136   0.093  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.054   1.585   1.239  1.00  0.00           H  
HETATM   61  H12 UNL     1      -3.313   1.269  -0.352  1.00  0.00           H  
HETATM   62  H13 UNL     1      -4.552   0.942  -1.673  1.00  0.00           H  
HETATM   63  H14 UNL     1      -1.709  -0.293  -0.008  1.00  0.00           H  
HETATM   64  H15 UNL     1      -1.795  -3.006  -0.077  1.00  0.00           H  
HETATM   65  H16 UNL     1       0.016  -3.085  -2.214  1.00  0.00           H  
HETATM   66  H17 UNL     1      -1.704  -3.440  -2.416  1.00  0.00           H  
HETATM   67  H18 UNL     1      -1.591   0.448  -2.498  1.00  0.00           H  
HETATM   68  H19 UNL     1       0.172   0.832  -1.013  1.00  0.00           H  
HETATM   69  H20 UNL     1       1.278   0.980  -2.797  1.00  0.00           H  
HETATM   70  H21 UNL     1       1.445  -1.934  -1.319  1.00  0.00           H  
HETATM   71  H22 UNL     1       3.056  -1.853  -0.693  1.00  0.00           H  
HETATM   72  H23 UNL     1       3.288  -0.987   2.226  1.00  0.00           H  
HETATM   73  H24 UNL     1       2.605  -3.485   0.952  1.00  0.00           H  
HETATM   74  H25 UNL     1       4.907  -3.233   1.496  1.00  0.00           H  
HETATM   75  H26 UNL     1       6.618  -2.052   2.706  1.00  0.00           H  
HETATM   76  H27 UNL     1       5.059  -1.873   3.530  1.00  0.00           H  
HETATM   77  H28 UNL     1       5.628   0.193   3.524  1.00  0.00           H  
HETATM   78  H29 UNL     1       5.257  -0.860  -1.526  1.00  0.00           H  
HETATM   79  H30 UNL     1       6.458   0.132  -2.158  1.00  0.00           H  
HETATM   80  H31 UNL     1       8.627  -0.674  -1.513  1.00  0.00           H  
HETATM   81  H32 UNL     1       9.128   0.728  -3.286  1.00  0.00           H  
HETATM   82  H33 UNL     1       9.756   1.895  -2.092  1.00  0.00           H  
HETATM   83  H34 UNL     1       6.006   2.600  -1.750  1.00  0.00           H  
HETATM   84  H35 UNL     1       8.190   3.747  -0.789  1.00  0.00           H  
HETATM   85  H36 UNL     1       7.095   3.945   1.155  1.00  0.00           H  
HETATM   86  H37 UNL     1       9.639   2.560   0.424  1.00  0.00           H  
HETATM   87  H38 UNL     1       9.110   1.807   2.310  1.00  0.00           H  
HETATM   88  H39 UNL     1       4.005   0.712   0.735  1.00  0.00           H  
HETATM   89  H40 UNL     1       3.864   1.679  -1.188  1.00  0.00           H  
HETATM   90  H41 UNL     1      -4.926  -2.985   0.129  1.00  0.00           H  
HETATM   91  H42 UNL     1      -7.734  -2.502  -1.040  1.00  0.00           H  
HETATM   92  H43 UNL     1      -6.347  -3.427  -1.847  1.00  0.00           H  
HETATM   93  H44 UNL     1      -6.490  -4.927  -0.117  1.00  0.00           H  
HETATM   94  H45 UNL     1      -7.047  -0.976   0.952  1.00  0.00           H  
HETATM   95  H46 UNL     1      -6.560  -3.111   2.639  1.00  0.00           H  
HETATM   96  H47 UNL     1      -4.962  -2.273   2.668  1.00  0.00           H  
HETATM   97  H48 UNL     1      -5.183  -0.495   3.805  1.00  0.00           H  
HETATM   98  H49 UNL     1      -3.252  -1.761   1.350  1.00  0.00           H  
HETATM   99  H50 UNL     1      -3.296   0.018   2.784  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   40   48
CONECT    8    9
CONECT    9   10   13   63
CONECT   10   11   39   64
CONECT   11   12   65   66
CONECT   12   13
CONECT   13   14   67
CONECT   14   15   16   68
CONECT   15   69
CONECT   16   17   39   70
CONECT   17   18
CONECT   18   19   37   71
CONECT   19   20   21   72
CONECT   20   73
CONECT   21   22   24   74
CONECT   22   23   75   76
CONECT   23   77
CONECT   24   25
CONECT   25   26   37   78
CONECT   26   27
CONECT   27   28   31   79
CONECT   28   29   36   80
CONECT   29   30   81   82
CONECT   30   31
CONECT   31   32   83
CONECT   32   33   34   84
CONECT   33   85
CONECT   34   35   36   86
CONECT   35   87
CONECT   37   38   88
CONECT   38   89
CONECT   40   41
CONECT   41   42   44   90
CONECT   42   43   91   92
CONECT   43   93
CONECT   44   45   46   94
CONECT   45   95
CONECT   46   47   48   96
CONECT   47   97
CONECT   48   49   98
CONECT   49   99
END
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SMILES for HMDB0253166 (Hexyl-agarose)

CCCCCCC1(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C(O)C1O
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INCHI for HMDB0253166 (Hexyl-agarose)

InChI=1S/C30H50O19/c1-2-3-4-5-6-30(26(39)17(35)15(33)12(8-32)48-30)49-22-14-10-42-25(22)20(38)29(45-14)47-23-16(34)11(7-31)44-28(19(23)37)46-21-13-9-41-24(21)18(36)27(40)43-13/h11-29,31-40H,2-10H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H50O19
Average Molecular Weight714.711
Monoisotopic Molecular Weight714.29462939
IUPAC Name2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-2-hexyl-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(3-{[2-({3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-2-hexyl-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCCCCCC1(OC2C3COC2C(O)C(OC2C(O)C(CO)OC(OC4C5COC4C(O)C(O)O5)C2O)O3)OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C30H50O19/c1-2-3-4-5-6-30(26(39)17(35)15(33)12(8-32)48-30)49-22-14-10-42-25(22)20(38)29(45-14)47-23-16(34)11(7-31)44-28(19(23)37)46-21-13-9-41-24(21)18(36)27(40)43-13/h11-29,31-40H,2-10H2,1H3
InChI KeyWBDCZRRZKJAMOY-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Ketal
  • Dioxepane
  • 1,4-dioxepane
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156963441
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]