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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:35:23 UTC

Update Date

2021-09-26 22:52:10 UTC

HMDB ID

HMDB0244430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chloro-4-nitrophenyl a-D-maltotrioside

Description

2-Chloro-4-nitrophenyl a-D-maltotrioside, also known as CNP-g3 or CNP-maltotrioside, 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 2-Chloro-4-nitrophenyl a-D-maltotrioside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-4-nitrophenyl a-d-maltotrioside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-4-nitrophenyl a-D-maltotrioside 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


  Mrv1652309102123352D          

 44 47  0  0  0  0            999 V2000
    2.8579   -6.6000    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    2.1434   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 31 40  1  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 14 43  1  0  0  0  0
 13 44  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END

HMDB0244430
     RDKit          3D
2-Chloro-4-nitrophenyl a-D-maltotrioside
 78 81  0  0  0  0  0  0  0  0999 V2000
   11.6337   -0.9830   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820   -0.6506   -2.4519 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6520   -0.2323   -3.7620 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.3635   -0.7068   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -0.3433   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -0.3948   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712   -0.8225   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -0.9180    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -0.6278    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.3858    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.8633    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.0127    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0633    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1987    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.1776    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0608    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.0223    0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.5555   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -1.6362   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.6605   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6136   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.3441   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.7852   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    1.7914   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    1.3922    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    1.4011    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    2.6380    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853    0.0954    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    0.3025   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -0.9761   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081   -2.0402   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873   -0.2727   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.1198   -2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    1.6826    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.6832    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.1300    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.7535    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.3982   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -1.0585   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.8552    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.3888    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -1.1911    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220   -1.7426    1.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -1.1343   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496   -0.0054   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.1097   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.2705   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.2838   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    2.4092    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    1.6682    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    2.8456    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -0.6185    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.5198    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2620   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -2.0606   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.2034   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.2149   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.0990   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.2734   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    2.1827    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.0848    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    0.6257    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    2.5177    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099   -0.3102    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    0.9088    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   -1.2366    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -1.7066   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    0.2919   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.6375   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.1844   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    3.0820    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    1.9556    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.5532    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.2442   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.8771   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -2.6118   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.7671    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2757   -1.4352    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 42 44  2  0
 44  4  1  0
 40  9  1  0
 36 16  1  0
 32 23  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309102123352D          

 44 47  0  0  0  0            999 V2000
    2.8579   -6.6000    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    2.1434   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 31 40  1  0  0  0  0
 23 41  1  0  0  0  0
 22 42  1  0  0  0  0
 14 43  1  0  0  0  0
 13 44  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0244430

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4=C(Cl)C=C(C=C4)[N+]([O-])=O)OC3CO)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34ClNO18/c25-8-3-7(26(37)38)1-2-9(8)39-22-18(35)15(32)20(11(5-28)41-22)44-24-19(36)16(33)21(12(6-29)42-24)43-23-17(34)14(31)13(30)10(4-27)40-23/h1-3,10-24,27-36H,4-6H2

> <INCHI_KEY>
KMYYNUOXSFGLNX-UHFFFAOYSA-N

> <FORMULA>
C24H34ClNO18

> <MOLECULAR_WEIGHT>
659.98

> <EXACT_MASS>
659.146441

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01041056643638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-3.5960300246666668

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.226370973116312

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771677619558245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386866041876

> <JCHEM_POLAR_SURFACE_AREA>
300.82

> <JCHEM_REFRACTIVITY>
136.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244430
     RDKit          3D
2-Chloro-4-nitrophenyl a-D-maltotrioside
 78 81  0  0  0  0  0  0  0  0999 V2000
   11.6337   -0.9830   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820   -0.6506   -2.4519 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6520   -0.2323   -3.7620 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.3635   -0.7068   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -0.3433   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -0.3948   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712   -0.8225   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -0.9180    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -0.6278    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.3858    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.8633    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.0127    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0633    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1987    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.1776    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0608    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.0223    0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.5555   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -1.6362   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.6605   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6136   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.3441   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.7852   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    1.7914   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    1.3922    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    1.4011    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    2.6380    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853    0.0954    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    0.3025   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -0.9761   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081   -2.0402   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873   -0.2727   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.1198   -2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    1.6826    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.6832    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.1300    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.7535    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.3982   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -1.0585   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.8552    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.3888    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -1.1911    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220   -1.7426    1.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -1.1343   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496   -0.0054   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.1097   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.2705   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.2838   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    2.4092    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    1.6682    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    2.8456    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -0.6185    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.5198    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2620   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -2.0606   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.2034   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.2149   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.0990   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.2734   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    2.1827    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.0848    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    0.6257    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    2.5177    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099   -0.3102    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    0.9088    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   -1.2366    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -1.7066   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    0.2919   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.6375   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.1844   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    3.0820    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    1.9556    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.5532    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.2442   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.8771   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -2.6118   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.7671    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2757   -1.4352    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  7 42  1  0
 42 43  1  0
 42 44  2  0
 44  4  1  0
 40  9  1  0
 36 16  1  0
 32 23  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O-1
HETATM   10 Cl   UNK     0       1.334 -14.630   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -21.560   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   23                                                            
CONECT   42   22                                                            
CONECT   43   14                                                            
CONECT   44   13                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0244430
HETATM    1  O1  UNL     1      11.634  -0.983  -1.907  1.00  0.00           O  
HETATM    2  N1  UNL     1      10.582  -0.651  -2.452  1.00  0.00           N1+
HETATM    3  O2  UNL     1      10.652  -0.232  -3.762  1.00  0.00           O1-
HETATM    4  C1  UNL     1       9.363  -0.707  -1.733  1.00  0.00           C  
HETATM    5  C2  UNL     1       8.162  -0.343  -2.306  1.00  0.00           C  
HETATM    6  C3  UNL     1       6.968  -0.395  -1.614  1.00  0.00           C  
HETATM    7  C4  UNL     1       6.971  -0.823  -0.308  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.864  -0.918   0.479  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.537  -0.628   0.184  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.087   0.386   1.023  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.837   0.863   0.648  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.432   2.013   1.526  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.373   3.063   1.426  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.799  -0.199   0.572  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.567   0.178   0.113  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.492  -0.061   0.945  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.342  -1.022   0.379  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.820  -0.555  -0.846  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.443  -1.636  -1.667  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.542  -2.660  -1.972  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.741   0.614  -0.741  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.999   0.344  -0.268  1.00  0.00           O  
HETATM   23  C13 UNL     1      -5.040   0.785  -1.065  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.779   1.791  -0.434  1.00  0.00           O  
HETATM   25  C14 UNL     1      -6.573   1.392   0.592  1.00  0.00           C  
HETATM   26  C15 UNL     1      -5.874   1.401   1.940  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.407   2.638   2.312  1.00  0.00           O  
HETATM   28  C16 UNL     1      -7.285   0.095   0.458  1.00  0.00           C  
HETATM   29  O12 UNL     1      -8.474   0.302  -0.271  1.00  0.00           O  
HETATM   30  C17 UNL     1      -6.481  -0.976  -0.273  1.00  0.00           C  
HETATM   31  O13 UNL     1      -7.308  -2.040  -0.574  1.00  0.00           O  
HETATM   32  C18 UNL     1      -5.987  -0.273  -1.539  1.00  0.00           C  
HETATM   33  O14 UNL     1      -5.521  -1.120  -2.500  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.034   1.683   0.082  1.00  0.00           C  
HETATM   35  O15 UNL     1      -2.898   2.683   0.501  1.00  0.00           O  
HETATM   36  C20 UNL     1      -1.332   1.130   1.295  1.00  0.00           C  
HETATM   37  O16 UNL     1      -2.359   0.754   2.195  1.00  0.00           O  
HETATM   38  C21 UNL     1       2.278  -1.398  -0.243  1.00  0.00           C  
HETATM   39  O17 UNL     1       2.449  -1.058  -1.583  1.00  0.00           O  
HETATM   40  C22 UNL     1       3.648  -1.855   0.267  1.00  0.00           C  
HETATM   41  O18 UNL     1       3.588  -2.389   1.531  1.00  0.00           O  
HETATM   42  C23 UNL     1       8.194  -1.191   0.272  1.00  0.00           C  
HETATM   43 CL1  UNL     1       8.222  -1.743   1.945  1.00  0.00          CL  
HETATM   44  C24 UNL     1       9.372  -1.134  -0.430  1.00  0.00           C  
HETATM   45  H1  UNL     1       8.150  -0.005  -3.335  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.032  -0.110  -2.066  1.00  0.00           H  
HETATM   47  H3  UNL     1       4.458  -0.270  -0.852  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.971   1.284  -0.386  1.00  0.00           H  
HETATM   49  H5  UNL     1       1.439   2.409   1.230  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.359   1.668   2.566  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.087   2.846   2.062  1.00  0.00           H  
HETATM   52  H8  UNL     1       1.659  -0.619   1.612  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.115  -0.520   1.878  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.877  -0.262  -1.407  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.359  -2.061  -1.166  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.788  -1.203  -2.623  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.788  -2.215  -2.462  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.847   1.099  -1.757  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.593   1.273  -1.956  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.378   2.183   0.698  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.598   1.085   2.749  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.083   0.626   1.967  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.694   2.518   2.990  1.00  0.00           H  
HETATM   64  H20 UNL     1      -7.510  -0.310   1.466  1.00  0.00           H  
HETATM   65  H21 UNL     1      -9.020   0.909   0.293  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.637  -1.237   0.371  1.00  0.00           H  
HETATM   67  H23 UNL     1      -8.001  -1.707  -1.199  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.908   0.292  -1.898  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.586  -0.637  -3.379  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.292   2.184  -0.603  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.511   3.082   1.320  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.817   1.956   1.783  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.905   0.553   3.071  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.580  -2.244  -0.092  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.562  -1.877  -2.100  1.00  0.00           H  
HETATM   76  H32 UNL     1       4.086  -2.612  -0.413  1.00  0.00           H  
HETATM   77  H33 UNL     1       3.804  -1.767   2.258  1.00  0.00           H  
HETATM   78  H34 UNL     1      10.276  -1.435   0.085  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7    7   46
CONECT    7    8   42
CONECT    8    9
CONECT    9   10   40   47
CONECT   10   11
CONECT   11   12   14   48
CONECT   12   13   49   50
CONECT   13   51
CONECT   14   15   38   52
CONECT   15   16
CONECT   16   17   36   53
CONECT   17   18
CONECT   18   19   21   54
CONECT   19   20   55   56
CONECT   20   57
CONECT   21   22   34   58
CONECT   22   23
CONECT   23   24   32   59
CONECT   24   25
CONECT   25   26   28   60
CONECT   26   27   61   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
CONECT   38   39   40   74
CONECT   39   75
CONECT   40   41   76
CONECT   41   77
CONECT   42   43   44   44
CONECT   44   78
END

HMDB0244430
     RDKit          3D
2-Chloro-4-nitrophenyl a-D-maltotrioside
 78 81  0  0  0  0  0  0  0  0999 V2000
   11.6337   -0.9830   -1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820   -0.6506   -2.4519 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.6520   -0.2323   -3.7620 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.3635   -0.7068   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616   -0.3433   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -0.3948   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9712   -0.8225   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643   -0.9180    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -0.6278    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.3858    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.8633    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.0127    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.0633    1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1987    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.1776    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0608    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.0223    0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.5555   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -1.6362   -1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -2.6605   -1.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6136   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.3441   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.7852   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    1.7914   -0.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5727    1.3922    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    1.4011    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070    2.6380    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853    0.0954    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    0.3025   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -0.9761   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081   -2.0402   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873   -0.2727   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.1198   -2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    1.6826    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.6832    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.1300    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.7535    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.3982   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -1.0585   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.8552    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.3888    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -1.1911    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220   -1.7426    1.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -1.1343   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496   -0.0054   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.1097   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.2705   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.2838   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    2.4092    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    1.6682    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    2.8456    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -0.6185    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.5198    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -0.2620   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -2.0606   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.2034   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.2149   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.0990   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.2734   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    2.1827    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    1.0848    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    0.6257    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    2.5177    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5099   -0.3102    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201    0.9088    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367   -1.2366    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -1.7066   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    0.2919   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -0.6375   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.1844   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    3.0820    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    1.9556    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.5532    3.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.2442   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -1.8771   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -2.6118   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -1.7671    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2757   -1.4352    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 14  1  0
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 21 34  1  0
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  7 42  1  0
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  5 45  1  0
  6 46  1  0
  9 47  1  0
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 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 44 78  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Chloro-4-nitrophenyl-alpha-maltotrioside	HMDB
2-Chloro-4-nitrophenylmaltotrioside	HMDB
CNP-g3	HMDB
CNP-Maltotrioside	HMDB

Chemical Formula

C₂₄H₃₄ClNO₁₈

Average Molecular Weight

659.98

Monoisotopic Molecular Weight

659.146441

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4=C(Cl)C=C(C=C4)[N+]([O-])=O)OC3CO)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H34ClNO18/c25-8-3-7(26(37)38)1-2-9(8)39-22-18(35)15(32)20(11(5-28)41-22)44-24-19(36)16(33)21(12(6-29)42-24)43-23-17(34)14(31)13(30)10(4-27)40-23/h1-3,10-24,27-36H,4-6H2

InChI Key

KMYYNUOXSFGLNX-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
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Nitrobenzene
Phenol ether
Phenoxy compound
Nitroaromatic compound
Chlorobenzene
Halobenzene
Aryl chloride
Oxane
Benzenoid
Monocyclic benzene moiety
Aryl halide
Secondary alcohol
Organic nitro compound
C-nitro compound
Acetal
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Polyol
Organopnictogen compound
Organic nitrogen compound
Organic salt
Organic oxide
Organohalogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organic zwitterion
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-1.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	300.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	136.14 m³·mol⁻¹	ChemAxon
Polarizability	59.01 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
DeepCCS	[M+H]+	220.246	30932474
DeepCCS	[M-H]-	217.333	30932474
DeepCCS	[M-2H]-	251.769	30932474
DeepCCS	[M+Na]+	227.39	30932474
AllCCS	[M+H]+	230.3	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	230.8	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	227.5	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-4-nitrophenyl a-D-maltotrioside	OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4=C(Cl)C=C(C=C4)[N+]([O-])=O)OC3CO)OC2CO)C(O)C(O)C1O	5298.9	Standard polar	33892256
2-Chloro-4-nitrophenyl a-D-maltotrioside	OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4=C(Cl)C=C(C=C4)[N+]([O-])=O)OC3CO)OC2CO)C(O)C(O)C1O	5142.6	Standard non polar	33892256
2-Chloro-4-nitrophenyl a-D-maltotrioside	OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4=C(Cl)C=C(C=C4)[N+]([O-])=O)OC3CO)OC2CO)C(O)C(O)C1O	5552.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-4-nitrophenyl a-D-maltotrioside,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2Cl)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5202.6	Semi standard non polar	33892256
2-Chloro-4-nitrophenyl a-D-maltotrioside,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2Cl)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4625.6	Standard non polar	33892256
2-Chloro-4-nitrophenyl a-D-maltotrioside,3TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2Cl)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	7582.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-4-nitrophenyl a-D-maltotrioside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

3405646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4195182

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 2-Chloro-4-nitrophenyl a-D-maltotrioside (HMDB0244430)

MOL for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

3D MOL for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

3D SDF for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

3D-SDF for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

PDB for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

3D PDB for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

SMILES for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

INCHI for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

Structure for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

3D Structure for HMDB0244430 (2-Chloro-4-nitrophenyl a-D-maltotrioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra