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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:33:35 UTC

Update Date

2021-09-26 22:55:42 UTC

HMDB ID

HMDB0246543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Nitrophenyl maltopentaoside

Description

4-Nitrophenyl maltopentaoside 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 a significant number of articles have been published on 4-Nitrophenyl maltopentaoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl maltopentaoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl maltopentaoside 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


  Mrv1652309112101332D          

 65 70  0  0  0  0            999 V2000
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    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
  3 10  1  0  0  0  0
 10 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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 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
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 49 56  1  0  0  0  0
 48 57  1  0  0  0  0
 40 58  1  0  0  0  0
 39 59  1  0  0  0  0
 31 60  1  0  0  0  0
 30 61  1  0  0  0  0
 22 62  1  0  0  0  0
 21 63  1  0  0  0  0
 13 64  1  0  0  0  0
 12 65  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END

HMDB0246543
     RDKit          3D
4-Nitrophenyl maltopentaoside
120125  0  0  0  0  0  0  0  0999 V2000
   14.1546    2.4411   -3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501    2.6191   -3.6020 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2590    3.4790   -4.4189 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.3443    1.9299   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252    1.0747   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974    0.4265   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    0.5959   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   -0.0964    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -0.0697    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -1.3663    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.5584    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.4090    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -2.5335    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759   -0.2605    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.1270    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.0224    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -1.0298   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.3485   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -2.1148   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.3648   -2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.2012   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1763    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -0.4115   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.7462   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.7370   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.9052   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.0692   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.5052    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.3379    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.1597    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -0.2852   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -1.1058   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -0.6350   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.3513   -3.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -0.9633   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116    0.3391   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3124    0.3674    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206    0.9586    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8372    1.0599    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9061    2.0331    2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1740    1.5891    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7481    1.6176    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8718    3.0005    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4009    1.2645   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8008   -0.0027   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8841    1.3302   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012    1.0324   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210   -1.1535    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.0909    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.8629    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.2241    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.0735    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -2.0886    2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.5965    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -2.5512   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.1349   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.1979   -1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.2727    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.2959   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421    0.7695    2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    2.0318    2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    0.7113    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204    0.0814    3.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.4426   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0005    2.0991   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.9393   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683   -0.2411   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    0.4439    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -2.1213    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -1.9755    3.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -3.4347    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -3.4044    2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.5559    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.3979    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -2.0834   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -3.0908   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.5740   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.9924   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.3787   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.5945   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.6345    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.9200   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.9612   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    0.0661   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -1.2805   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -1.8810   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.1774   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.4442   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -0.7916   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9108   -2.2003   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490   -1.7156   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9336    0.6536    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7729    1.1935    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3188    3.3921   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8203    2.0594   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1728   -0.2769   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5337    2.3625   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3638   -1.8039    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    0.8109    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -1.7819    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -3.5157    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
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 59114  1  0
 60115  1  0
 61116  1  0
 62117  1  0
 63118  1  0
 64119  1  0
 65120  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309112101332D          

 65 70  0  0  0  0            999 V2000
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 34  1  0  0  0  0
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 31 60  1  0  0  0  0
 30 61  1  0  0  0  0
 22 62  1  0  0  0  0
 21 63  1  0  0  0  0
 13 64  1  0  0  0  0
 12 65  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0246543

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6=CC=C(C=C6)[N+]([O-])=O)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H55NO28/c38-5-12-17(43)18(44)23(49)33(57-12)62-29-14(7-40)59-35(25(51)20(29)46)64-31-16(9-42)61-36(27(53)22(31)48)65-30-15(8-41)60-34(26(52)21(30)47)63-28-13(6-39)58-32(24(50)19(28)45)56-11-3-1-10(2-4-11)37(54)55/h1-4,12-36,38-53H,5-9H2

> <INCHI_KEY>
YXGBAQKCCMQLGH-UHFFFAOYSA-N

> <FORMULA>
C36H55NO28

> <MOLECULAR_WEIGHT>
949.815

> <EXACT_MASS>
949.291060135

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.59840311145469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-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>
-1.87

> <JCHEM_LOGP>
-7.741745992333335

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.005899963956544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.610285414049176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
459.1200000000001

> <JCHEM_REFRACTIVITY>
196.15700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e+01 g/l

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

$$$$

HMDB0246543
     RDKit          3D
4-Nitrophenyl maltopentaoside
120125  0  0  0  0  0  0  0  0999 V2000
   14.1546    2.4411   -3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501    2.6191   -3.6020 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2590    3.4790   -4.4189 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.3443    1.9299   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252    1.0747   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974    0.4265   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    0.5959   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   -0.0964    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -0.0697    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -1.3663    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.5584    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.4090    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -2.5335    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759   -0.2605    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.1270    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.0224    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   62  O   UNK     0      -6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001 -30.030   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   64                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   63                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32   60                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   59                                                  
CONECT   40   39   41   58                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58   40                                                            
CONECT   59   39                                                            
CONECT   60   31                                                            
CONECT   61   30                                                            
CONECT   62   22                                                            
CONECT   63   21                                                            
CONECT   64   13                                                            
CONECT   65   12                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

COMPND    HMDB0246543
HETATM    1  O1  UNL     1      14.155   2.441  -3.822  1.00  0.00           O  
HETATM    2  N1  UNL     1      12.950   2.619  -3.602  1.00  0.00           N1+
HETATM    3  O2  UNL     1      12.259   3.479  -4.419  1.00  0.00           O1-
HETATM    4  C1  UNL     1      12.344   1.930  -2.527  1.00  0.00           C  
HETATM    5  C2  UNL     1      13.025   1.075  -1.696  1.00  0.00           C  
HETATM    6  C3  UNL     1      12.397   0.426  -0.659  1.00  0.00           C  
HETATM    7  C4  UNL     1      11.030   0.596  -0.384  1.00  0.00           C  
HETATM    8  O3  UNL     1      10.495  -0.096   0.677  1.00  0.00           O  
HETATM    9  C5  UNL     1       9.137  -0.070   1.053  1.00  0.00           C  
HETATM   10  O4  UNL     1       8.751  -1.366   1.298  1.00  0.00           O  
HETATM   11  C6  UNL     1       7.457  -1.558   1.671  1.00  0.00           C  
HETATM   12  C7  UNL     1       7.271  -2.409   2.905  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.908  -2.534   3.180  1.00  0.00           O  
HETATM   14  C8  UNL     1       6.676  -0.260   1.828  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.268   0.127   0.558  1.00  0.00           O  
HETATM   16  C9  UNL     1       4.887  -0.022   0.396  1.00  0.00           C  
HETATM   17  O7  UNL     1       4.715  -1.030  -0.499  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.488  -1.349  -0.958  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.527  -2.115  -2.278  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.209  -2.365  -2.641  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.506  -0.201  -1.029  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.691  -0.176   0.087  1.00  0.00           O  
HETATM   23  C13 UNL     1       0.366  -0.412  -0.304  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.333   0.746  -0.054  1.00  0.00           O  
HETATM   25  C14 UNL     1      -1.678   0.737  -0.298  1.00  0.00           C  
HETATM   26  C15 UNL     1      -1.993   0.905  -1.756  1.00  0.00           C  
HETATM   27  O11 UNL     1      -1.494  -0.069  -2.566  1.00  0.00           O  
HETATM   28  C16 UNL     1      -2.292  -0.505   0.276  1.00  0.00           C  
HETATM   29  O12 UNL     1      -3.577  -0.338   0.709  1.00  0.00           O  
HETATM   30  C17 UNL     1      -4.506  -1.160   0.095  1.00  0.00           C  
HETATM   31  O13 UNL     1      -5.295  -0.285  -0.707  1.00  0.00           O  
HETATM   32  C18 UNL     1      -6.370  -1.106  -1.142  1.00  0.00           C  
HETATM   33  C19 UNL     1      -6.745  -0.635  -2.511  1.00  0.00           C  
HETATM   34  O14 UNL     1      -7.796  -1.351  -3.062  1.00  0.00           O  
HETATM   35  C20 UNL     1      -7.426  -0.963  -0.098  1.00  0.00           C  
HETATM   36  O15 UNL     1      -7.912   0.339  -0.061  1.00  0.00           O  
HETATM   37  C21 UNL     1      -9.312   0.367   0.049  1.00  0.00           C  
HETATM   38  O16 UNL     1      -9.521   0.959   1.323  1.00  0.00           O  
HETATM   39  C22 UNL     1     -10.837   1.060   1.672  1.00  0.00           C  
HETATM   40  C23 UNL     1     -10.906   2.033   2.857  1.00  0.00           C  
HETATM   41  O17 UNL     1     -10.174   1.589   3.944  1.00  0.00           O  
HETATM   42  C24 UNL     1     -11.748   1.618   0.622  1.00  0.00           C  
HETATM   43  O18 UNL     1     -11.872   3.000   0.725  1.00  0.00           O  
HETATM   44  C25 UNL     1     -11.401   1.264  -0.777  1.00  0.00           C  
HETATM   45  O19 UNL     1     -11.801  -0.003  -1.182  1.00  0.00           O  
HETATM   46  C26 UNL     1      -9.884   1.330  -0.935  1.00  0.00           C  
HETATM   47  O20 UNL     1      -9.501   1.032  -2.214  1.00  0.00           O  
HETATM   48  C27 UNL     1      -6.721  -1.154   1.277  1.00  0.00           C  
HETATM   49  O21 UNL     1      -6.455   0.091   1.828  1.00  0.00           O  
HETATM   50  C28 UNL     1      -5.399  -1.863   1.072  1.00  0.00           C  
HETATM   51  O22 UNL     1      -5.533  -3.224   0.852  1.00  0.00           O  
HETATM   52  C29 UNL     1      -1.341  -1.073   1.314  1.00  0.00           C  
HETATM   53  O23 UNL     1      -1.912  -2.089   2.047  1.00  0.00           O  
HETATM   54  C30 UNL     1      -0.157  -1.596   0.480  1.00  0.00           C  
HETATM   55  O24 UNL     1      -0.637  -2.551  -0.423  1.00  0.00           O  
HETATM   56  C31 UNL     1       3.214   1.135  -1.070  1.00  0.00           C  
HETATM   57  O25 UNL     1       2.320   2.198  -1.076  1.00  0.00           O  
HETATM   58  C32 UNL     1       4.216   1.273   0.048  1.00  0.00           C  
HETATM   59  O26 UNL     1       5.115   2.296  -0.255  1.00  0.00           O  
HETATM   60  C33 UNL     1       7.442   0.770   2.584  1.00  0.00           C  
HETATM   61  O27 UNL     1       7.010   2.032   2.179  1.00  0.00           O  
HETATM   62  C34 UNL     1       8.938   0.711   2.356  1.00  0.00           C  
HETATM   63  O28 UNL     1       9.520   0.081   3.443  1.00  0.00           O  
HETATM   64  C35 UNL     1      10.356   1.443  -1.207  1.00  0.00           C  
HETATM   65  C36 UNL     1      11.000   2.099  -2.260  1.00  0.00           C  
HETATM   66  H1  UNL     1      14.092   0.939  -1.905  1.00  0.00           H  
HETATM   67  H2  UNL     1      12.968  -0.241  -0.026  1.00  0.00           H  
HETATM   68  H3  UNL     1       8.507   0.444   0.297  1.00  0.00           H  
HETATM   69  H4  UNL     1       6.938  -2.121   0.845  1.00  0.00           H  
HETATM   70  H5  UNL     1       7.739  -1.975   3.805  1.00  0.00           H  
HETATM   71  H6  UNL     1       7.662  -3.435   2.755  1.00  0.00           H  
HETATM   72  H7  UNL     1       5.533  -3.404   2.883  1.00  0.00           H  
HETATM   73  H8  UNL     1       5.787  -0.556   2.434  1.00  0.00           H  
HETATM   74  H9  UNL     1       4.503  -0.398   1.367  1.00  0.00           H  
HETATM   75  H10 UNL     1       3.036  -2.083  -0.236  1.00  0.00           H  
HETATM   76  H11 UNL     1       4.011  -3.091  -2.124  1.00  0.00           H  
HETATM   77  H12 UNL     1       4.077  -1.574  -3.065  1.00  0.00           H  
HETATM   78  H13 UNL     1       1.964  -1.992  -3.516  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.885  -0.379  -1.924  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.354  -0.595  -1.400  1.00  0.00           H  
HETATM   81  H16 UNL     1      -2.122   1.635   0.248  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.643   1.920  -2.105  1.00  0.00           H  
HETATM   83  H18 UNL     1      -3.103   0.961  -1.868  1.00  0.00           H  
HETATM   84  H19 UNL     1      -1.790   0.066  -3.483  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.311  -1.280  -0.535  1.00  0.00           H  
HETATM   86  H21 UNL     1      -4.103  -1.881  -0.618  1.00  0.00           H  
HETATM   87  H22 UNL     1      -6.001  -2.177  -1.184  1.00  0.00           H  
HETATM   88  H23 UNL     1      -6.916   0.444  -2.519  1.00  0.00           H  
HETATM   89  H24 UNL     1      -5.808  -0.792  -3.149  1.00  0.00           H  
HETATM   90  H25 UNL     1      -7.911  -2.200  -2.531  1.00  0.00           H  
HETATM   91  H26 UNL     1      -8.249  -1.716  -0.149  1.00  0.00           H  
HETATM   92  H27 UNL     1      -9.757  -0.636   0.024  1.00  0.00           H  
HETATM   93  H28 UNL     1     -11.261   0.103   2.085  1.00  0.00           H  
HETATM   94  H29 UNL     1     -11.944   2.245   3.136  1.00  0.00           H  
HETATM   95  H30 UNL     1     -10.461   3.025   2.550  1.00  0.00           H  
HETATM   96  H31 UNL     1      -9.934   0.654   3.784  1.00  0.00           H  
HETATM   97  H32 UNL     1     -12.773   1.194   0.816  1.00  0.00           H  
HETATM   98  H33 UNL     1     -12.319   3.392  -0.046  1.00  0.00           H  
HETATM   99  H34 UNL     1     -11.820   2.059  -1.453  1.00  0.00           H  
HETATM  100  H35 UNL     1     -11.173  -0.277  -1.917  1.00  0.00           H  
HETATM  101  H36 UNL     1      -9.534   2.363  -0.647  1.00  0.00           H  
HETATM  102  H37 UNL     1     -10.044   1.578  -2.838  1.00  0.00           H  
HETATM  103  H38 UNL     1      -7.364  -1.804   1.890  1.00  0.00           H  
HETATM  104  H39 UNL     1      -6.424   0.811   1.149  1.00  0.00           H  
HETATM  105  H40 UNL     1      -4.873  -1.782   2.070  1.00  0.00           H  
HETATM  106  H41 UNL     1      -6.491  -3.516   0.976  1.00  0.00           H  
HETATM  107  H42 UNL     1      -0.916  -0.310   1.985  1.00  0.00           H  
HETATM  108  H43 UNL     1      -1.305  -2.803   2.318  1.00  0.00           H  
HETATM  109  H44 UNL     1       0.572  -2.020   1.179  1.00  0.00           H  
HETATM  110  H45 UNL     1      -0.017  -2.775  -1.130  1.00  0.00           H  
HETATM  111  H46 UNL     1       3.774   1.171  -2.025  1.00  0.00           H  
HETATM  112  H47 UNL     1       1.913   2.394  -0.218  1.00  0.00           H  
HETATM  113  H48 UNL     1       3.638   1.642   0.936  1.00  0.00           H  
HETATM  114  H49 UNL     1       5.407   2.172  -1.184  1.00  0.00           H  
HETATM  115  H50 UNL     1       7.270   0.724   3.683  1.00  0.00           H  
HETATM  116  H51 UNL     1       7.699   2.715   2.171  1.00  0.00           H  
HETATM  117  H52 UNL     1       9.384   1.720   2.282  1.00  0.00           H  
HETATM  118  H53 UNL     1       9.759  -0.838   3.239  1.00  0.00           H  
HETATM  119  H54 UNL     1       9.313   1.626  -1.066  1.00  0.00           H  
HETATM  120  H55 UNL     1      10.460   2.782  -2.924  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   65
CONECT    5    6   66
CONECT    6    7    7   67
CONECT    7    8   64
CONECT    8    9
CONECT    9   10   62   68
CONECT   10   11
CONECT   11   12   14   69
CONECT   12   13   70   71
CONECT   13   72
CONECT   14   15   60   73
CONECT   15   16
CONECT   16   17   58   74
CONECT   17   18
CONECT   18   19   21   75
CONECT   19   20   76   77
CONECT   20   78
CONECT   21   22   56   79
CONECT   22   23
CONECT   23   24   54   80
CONECT   24   25
CONECT   25   26   28   81
CONECT   26   27   82   83
CONECT   27   84
CONECT   28   29   52   85
CONECT   29   30
CONECT   30   31   50   86
CONECT   31   32
CONECT   32   33   35   87
CONECT   33   34   88   89
CONECT   34   90
CONECT   35   36   48   91
CONECT   36   37
CONECT   37   38   46   92
CONECT   38   39
CONECT   39   40   42   93
CONECT   40   41   94   95
CONECT   41   96
CONECT   42   43   44   97
CONECT   43   98
CONECT   44   45   46   99
CONECT   45  100
CONECT   46   47  101
CONECT   47  102
CONECT   48   49   50  103
CONECT   49  104
CONECT   50   51  105
CONECT   51  106
CONECT   52   53   54  107
CONECT   53  108
CONECT   54   55  109
CONECT   55  110
CONECT   56   57   58  111
CONECT   57  112
CONECT   58   59  113
CONECT   59  114
CONECT   60   61   62  115
CONECT   61  116
CONECT   62   63  117
CONECT   63  118
CONECT   64   65   65  119
CONECT   65  120
END

HMDB0246543
     RDKit          3D
4-Nitrophenyl maltopentaoside
120125  0  0  0  0  0  0  0  0999 V2000
   14.1546    2.4411   -3.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501    2.6191   -3.6020 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2590    3.4790   -4.4189 O   0  0  0  0  0  1  0  0  0  0  0  0
   12.3443    1.9299   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0252    1.0747   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974    0.4265   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    0.5959   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   -0.0964    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -0.0697    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -1.3663    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.5584    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.4090    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -2.5335    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759   -0.2605    1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.1270    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.0224    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -1.0298   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.3485   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -2.1148   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.3648   -2.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.2012   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.1763    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -0.4115   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.7462   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.7370   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.9052   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.0692   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.5052    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -0.3379    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.1597    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -0.2852   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -1.1058   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -0.6350   -2.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.3513   -3.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -0.9633   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116    0.3391   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3124    0.3674    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5206    0.9586    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8372    1.0599    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9061    2.0331    2.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1740    1.5891    3.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7481    1.6176    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8718    3.0005    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4009    1.2645   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8008   -0.0027   -1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8841    1.3302   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5012    1.0324   -2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210   -1.1535    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.0909    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -1.8629    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -3.2241    0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.0735    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -2.0886    2.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.5965    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -2.5512   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.1349   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.1979   -1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    1.2727    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.2959   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421    0.7695    2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    2.0318    2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383    0.7113    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204    0.0814    3.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.4426   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0005    2.0991   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.9393   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9683   -0.2411   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    0.4439    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -2.1213    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -1.9755    3.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -3.4347    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -3.4044    2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -0.5559    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.3979    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -2.0834   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -3.0908   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.5740   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.9924   -3.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.3787   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.5945   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.6345    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.9200   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.9612   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    0.0661   -3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -1.2805   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -1.8810   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -2.1774   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    0.4442   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -0.7916   -3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9108   -2.2003   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490   -1.7156   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7569   -0.6357    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2613    0.1027    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9436    2.2454    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4610    3.0250    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9336    0.6536    3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7729    1.1935    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3188    3.3921   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8203    2.0594   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1728   -0.2769   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5337    2.3625   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0436    1.5778   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638   -1.8039    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235    0.8109    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -1.7819    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -3.5157    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.3100    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -2.8027    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -2.0199    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -2.7751   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.1708   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    2.3936   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.6419    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    2.1721   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    0.7242    3.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    2.7148    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3841    1.7197    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7587   -0.8376    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3131    1.6262   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4602    2.7818   -2.9241 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
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  7  8  1  0
  8  9  1  0
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M  CHG  2   2   1   3  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
p-Nitrophenyl alpha-maltopentaoside	HMDB

Chemical Formula

C₃₆H₅₅NO₂₈

Average Molecular Weight

949.815

Monoisotopic Molecular Weight

949.291060135

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6=CC=C(C=C6)[N+]([O-])=O)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H55NO28/c38-5-12-17(43)18(44)23(49)33(57-12)62-29-14(7-40)59-35(25(51)20(29)46)64-31-16(9-42)61-36(27(53)22(31)48)65-30-15(8-41)60-34(26(52)21(30)47)63-28-13(6-39)58-32(24(50)19(28)45)56-11-3-1-10(2-4-11)37(54)55/h1-4,12-36,38-53H,5-9H2

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a <i>p</i>-nitrophenyl-modified glycoside (CPD-13234 )
a β-D glucoside (CPD-13234 )

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	-1.9	ALOGPS
logP	-7.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	459.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.16 m³·mol⁻¹	ChemAxon
Polarizability	86.6 Å³	ChemAxon
Number of Rings	6	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]+	276.781	30932474
DeepCCS	[M-H]-	274.908	30932474
DeepCCS	[M-2H]-	308.942	30932474
DeepCCS	[M+Na]+	282.961	30932474
AllCCS	[M+H]+	268.7	32859911
AllCCS	[M+H-H2O]+	269.5	32859911
AllCCS	[M+NH4]+	267.9	32859911
AllCCS	[M+Na]+	267.6	32859911
AllCCS	[M-H]-	282.5	32859911
AllCCS	[M+Na-2H]-	286.9	32859911
AllCCS	[M+HCOO]-	291.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.4053 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1135.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	54.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	251.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	459.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	444.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1142.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	889.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	163.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1216.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	721.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	709.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	616.2 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

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

4244655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5067795

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 4-Nitrophenyl maltopentaoside (HMDB0246543)

MOL for HMDB0246543 (4-Nitrophenyl maltopentaoside)

3D MOL for HMDB0246543 (4-Nitrophenyl maltopentaoside)

3D SDF for HMDB0246543 (4-Nitrophenyl maltopentaoside)

3D-SDF for HMDB0246543 (4-Nitrophenyl maltopentaoside)

PDB for HMDB0246543 (4-Nitrophenyl maltopentaoside)

3D PDB for HMDB0246543 (4-Nitrophenyl maltopentaoside)

SMILES for HMDB0246543 (4-Nitrophenyl maltopentaoside)

INCHI for HMDB0246543 (4-Nitrophenyl maltopentaoside)

Structure for HMDB0246543 (4-Nitrophenyl maltopentaoside)

3D Structure for HMDB0246543 (4-Nitrophenyl maltopentaoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices