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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:52:03 UTC

Update Date

2021-09-26 23:05:37 UTC

HMDB ID

HMDB0252790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Promin

Description

Promin, also known as glucosulfone, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review a significant number of articles have been published on Promin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Promin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Promin 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

  Mrv1652309112112522D          

 47 48  0  0  0  0            999 V2000
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    6.6000    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
  -10.0026    6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  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
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    5.7750    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
 34 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  END

HMDB0252790
     RDKit          3D
Promin
 83 84  0  0  0  0  0  0  0  0999 V2000
    1.1177    2.3748    2.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.1606    1.2444 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0308    3.4577    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.9529    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.1070    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -1.0570    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.9586   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.8980   -1.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -2.1153   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -0.8547   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.1889   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.0701   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -1.3118    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.1026   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.4082   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    1.2900   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    0.8473    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    2.2394   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    1.4797   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -2.9094    0.6714 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8828   -2.0588    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -3.6429    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -4.1931    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.1383   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.0840   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    1.7323    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.9809    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.6437    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.0533    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    0.6633    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.2764   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.5149   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478    1.2199   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8489   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051   -1.6445    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -1.5049   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8067   -0.6193   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985   -2.2274   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8976   -2.9830   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8655   -1.3013    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5693   -0.4380   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    2.9377    0.3144 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1850    3.8771    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    3.4158   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    2.7788    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    1.7999   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    2.1408    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.1760    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.8775    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0079   -2.8782   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -0.4421   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.0357    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957   -1.9485   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -1.6174    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -0.3093   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    0.1467   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    1.7735   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    1.5733    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    2.6225   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    3.0670    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5651    1.9098    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -4.8381    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.2173   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    1.9424   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.6641    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    0.0470    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.0331    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6027    0.5397    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757    1.5733   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -0.6803   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -2.3627   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7028   -2.2885   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5833   -1.0463   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622   -2.9518    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4178   -3.5590   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3304   -0.8521    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -1.9270    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2968   -0.9467   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    2.8520    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    2.1208   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    2.7328   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  0
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 42 45  1  0
 29 46  1  0
 46 47  2  0
 25  4  1  0
 47 26  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 23 63  1  0
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 25 65  1  0
 27 66  1  0
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 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
M  END

  Mrv1652309112112522D          

 47 48  0  0  0  0            999 V2000
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    6.6000    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
  -10.0026    6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  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
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    5.7750    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 35 42  1  0  0  0  0
 34 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252790

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C(O)C(O)C(O)C(O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)

> <INCHI_KEY>
SQQCWHCJRWYRLB-UHFFFAOYSA-N

> <FORMULA>
C24H36N2O18S3

> <MOLECULAR_WEIGHT>
736.73

> <EXACT_MASS>
736.112525849

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77577472098679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxy-1-[(4-{4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]benzenesulfonyl}phenyl)amino]hexane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-8.703757959234599

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.2453322713449682

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.848128094808005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627622570476036

> <JCHEM_POLAR_SURFACE_AREA>
369.24

> <JCHEM_REFRACTIVITY>
159.79220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252790
     RDKit          3D
Promin
 83 84  0  0  0  0  0  0  0  0999 V2000
    1.1177    2.3748    2.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.1606    1.2444 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0308    3.4577    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.9529    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.1070    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -1.0570    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.9586   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.8980   -1.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -2.1153   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -0.8547   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.1889   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.0701   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -1.3118    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.1026   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.4082   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    1.2900   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    0.8473    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    2.2394   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    1.4797   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -2.9094    0.6714 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8828   -2.0588    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -3.6429    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -4.1931    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.1383   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.0840   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    1.7323    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.9809    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.6437    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0226    0.6633    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.2764   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.5149   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478    1.2199   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8489   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051   -1.6445    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -1.5049   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8067   -0.6193   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985   -2.2274   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8976   -2.9830   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8655   -1.3013    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5693   -0.4380   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    2.9377    0.3144 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1850    3.8771    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    3.4158   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    2.7788    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    1.7999   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    2.1408    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.1760    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.8775    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -2.4336   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -2.8782   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -0.4421   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.0357    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957   -1.9485   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -1.6174    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -0.3093   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    0.1467   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    1.7735   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    1.5733    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    2.6225   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    3.0670    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5651    1.9098    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -4.8381    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.2173   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    1.9424   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.6641    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    0.0470    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.0331    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    1.3350   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    0.5397    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757    1.5733   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -0.6803   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -2.3627   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4622   -2.9518    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4178   -3.5590   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3304   -0.8521    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -1.9270    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2417    2.8520    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    2.1208   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    2.7328   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
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 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
  2 26  1  0
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 31 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 29 46  1  0
 46 47  2  0
 25  4  1  0
 47 26  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
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 23 63  1  0
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 30 68  1  0
 31 69  1  0
 32 70  1  0
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 38 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
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                                  
HETATM    1  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -17.338  14.630   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -18.672  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.005  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.006  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.340  14.630   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -26.674  13.860   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -24.006  12.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -22.673  16.170   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -21.339  12.320   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -20.005  16.170   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0     -18.672  12.320   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -20.212  12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -17.132  12.320   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0     -12.003  11.550   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0     -12.773  10.216   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -11.233  12.884   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      -5.335  10.780   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      -5.335  12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.795  10.780   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.875  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    8   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    3   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   33   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

COMPND    HMDB0252790
HETATM    1  O1  UNL     1       1.118   2.375   2.676  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.780   2.161   1.244  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.031   3.458   0.520  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.800   0.953   0.495  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.239  -0.107   1.258  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.049  -1.057   0.650  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.413  -0.959  -0.670  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.257  -1.898  -1.301  1.00  0.00           N  
HETATM    9  C5  UNL     1       5.629  -2.115  -0.867  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.428  -0.855  -0.951  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.933   0.189  -0.171  1.00  0.00           O  
HETATM   12  C7  UNL     1       7.857  -1.070  -0.611  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.097  -1.312   0.718  1.00  0.00           O  
HETATM   14  C8  UNL     1       8.749   0.103  -1.008  1.00  0.00           C  
HETATM   15  O5  UNL     1       8.558   0.408  -2.349  1.00  0.00           O  
HETATM   16  C9  UNL     1       8.595   1.290  -0.097  1.00  0.00           C  
HETATM   17  O6  UNL     1       8.804   0.847   1.207  1.00  0.00           O  
HETATM   18  C10 UNL     1       9.749   2.239  -0.408  1.00  0.00           C  
HETATM   19  O7  UNL     1      10.918   1.480  -0.274  1.00  0.00           O  
HETATM   20  S2  UNL     1       5.811  -2.909   0.671  1.00  0.00           S  
HETATM   21  O8  UNL     1       5.883  -2.059   1.864  1.00  0.00           O  
HETATM   22  O9  UNL     1       7.180  -3.643   0.609  1.00  0.00           O  
HETATM   23  O10 UNL     1       4.727  -4.193   0.858  1.00  0.00           O  
HETATM   24  C11 UNL     1       2.946   0.138  -1.420  1.00  0.00           C  
HETATM   25  C12 UNL     1       2.145   1.084  -0.836  1.00  0.00           C  
HETATM   26  C13 UNL     1      -0.916   1.732   1.109  1.00  0.00           C  
HETATM   27  C14 UNL     1      -1.558   0.981   2.070  1.00  0.00           C  
HETATM   28  C15 UNL     1      -2.889   0.644   1.967  1.00  0.00           C  
HETATM   29  C16 UNL     1      -3.658   1.053   0.869  1.00  0.00           C  
HETATM   30  N2  UNL     1      -5.023   0.663   0.809  1.00  0.00           N  
HETATM   31  C17 UNL     1      -5.871   1.276  -0.184  1.00  0.00           C  
HETATM   32  C18 UNL     1      -7.200   0.515  -0.243  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.948   1.220  -1.207  1.00  0.00           O  
HETATM   34  C19 UNL     1      -6.901  -0.849  -0.753  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.205  -1.645   0.120  1.00  0.00           O  
HETATM   36  C20 UNL     1      -8.112  -1.505  -1.326  1.00  0.00           C  
HETATM   37  O13 UNL     1      -8.807  -0.619  -2.143  1.00  0.00           O  
HETATM   38  C21 UNL     1      -8.998  -2.227  -0.379  1.00  0.00           C  
HETATM   39  O14 UNL     1      -9.898  -2.983  -1.204  1.00  0.00           O  
HETATM   40  C22 UNL     1      -9.865  -1.301   0.445  1.00  0.00           C  
HETATM   41  O15 UNL     1     -10.569  -0.438  -0.372  1.00  0.00           O  
HETATM   42  S3  UNL     1      -6.326   2.938   0.314  1.00  0.00           S  
HETATM   43  O16 UNL     1      -5.185   3.877   0.326  1.00  0.00           O  
HETATM   44  O17 UNL     1      -7.377   3.416  -0.630  1.00  0.00           O  
HETATM   45  O18 UNL     1      -6.997   2.779   1.860  1.00  0.00           O  
HETATM   46  C23 UNL     1      -3.010   1.800  -0.082  1.00  0.00           C  
HETATM   47  C24 UNL     1      -1.662   2.141   0.025  1.00  0.00           C  
HETATM   48  H1  UNL     1       1.945  -0.176   2.306  1.00  0.00           H  
HETATM   49  H2  UNL     1       3.345  -1.877   1.284  1.00  0.00           H  
HETATM   50  H3  UNL     1       3.853  -2.434  -2.097  1.00  0.00           H  
HETATM   51  H4  UNL     1       6.008  -2.878  -1.648  1.00  0.00           H  
HETATM   52  H5  UNL     1       6.333  -0.442  -2.015  1.00  0.00           H  
HETATM   53  H6  UNL     1       6.106   0.036   0.787  1.00  0.00           H  
HETATM   54  H7  UNL     1       8.296  -1.949  -1.183  1.00  0.00           H  
HETATM   55  H8  UNL     1       9.013  -1.617   0.906  1.00  0.00           H  
HETATM   56  H9  UNL     1       9.802  -0.309  -0.944  1.00  0.00           H  
HETATM   57  H10 UNL     1       9.305   0.147  -2.925  1.00  0.00           H  
HETATM   58  H11 UNL     1       7.627   1.773  -0.185  1.00  0.00           H  
HETATM   59  H12 UNL     1       8.849   1.573   1.852  1.00  0.00           H  
HETATM   60  H13 UNL     1       9.705   2.623  -1.434  1.00  0.00           H  
HETATM   61  H14 UNL     1       9.708   3.067   0.339  1.00  0.00           H  
HETATM   62  H15 UNL     1      11.565   1.910   0.350  1.00  0.00           H  
HETATM   63  H16 UNL     1       4.844  -4.838   0.128  1.00  0.00           H  
HETATM   64  H17 UNL     1       3.236   0.217  -2.478  1.00  0.00           H  
HETATM   65  H18 UNL     1       1.779   1.942  -1.421  1.00  0.00           H  
HETATM   66  H19 UNL     1      -0.962   0.664   2.920  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.379   0.047   2.740  1.00  0.00           H  
HETATM   68  H21 UNL     1      -5.366  -0.033   1.476  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.451   1.335  -1.182  1.00  0.00           H  
HETATM   70  H23 UNL     1      -7.603   0.540   0.758  1.00  0.00           H  
HETATM   71  H24 UNL     1      -8.776   1.573  -0.817  1.00  0.00           H  
HETATM   72  H25 UNL     1      -6.224  -0.680  -1.685  1.00  0.00           H  
HETATM   73  H26 UNL     1      -5.727  -2.363  -0.359  1.00  0.00           H  
HETATM   74  H27 UNL     1      -7.703  -2.288  -2.097  1.00  0.00           H  
HETATM   75  H28 UNL     1      -9.583  -1.046  -2.573  1.00  0.00           H  
HETATM   76  H29 UNL     1      -8.462  -2.952   0.233  1.00  0.00           H  
HETATM   77  H30 UNL     1     -10.418  -3.559  -0.591  1.00  0.00           H  
HETATM   78  H31 UNL     1      -9.330  -0.852   1.279  1.00  0.00           H  
HETATM   79  H32 UNL     1     -10.687  -1.927   0.949  1.00  0.00           H  
HETATM   80  H33 UNL     1     -11.297  -0.947  -0.807  1.00  0.00           H  
HETATM   81  H34 UNL     1      -6.242   2.852   2.495  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.585   2.121  -0.949  1.00  0.00           H  
HETATM   83  H36 UNL     1      -1.245   2.733  -0.778  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   26
CONECT    4    5    5   25
CONECT    5    6   48
CONECT    6    7    7   49
CONECT    7    8   24
CONECT    8    9   50
CONECT    9   10   20   51
CONECT   10   11   12   52
CONECT   11   53
CONECT   12   13   14   54
CONECT   13   55
CONECT   14   15   16   56
CONECT   15   57
CONECT   16   17   18   58
CONECT   17   59
CONECT   18   19   60   61
CONECT   19   62
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   63
CONECT   24   25   25   64
CONECT   25   65
CONECT   26   27   27   47
CONECT   27   28   66
CONECT   28   29   29   67
CONECT   29   30   46
CONECT   30   31   68
CONECT   31   32   42   69
CONECT   32   33   34   70
CONECT   33   71
CONECT   34   35   36   72
CONECT   35   73
CONECT   36   37   38   74
CONECT   37   75
CONECT   38   39   40   76
CONECT   39   77
CONECT   40   41   78   79
CONECT   41   80
CONECT   42   43   43   44   44
CONECT   42   45
CONECT   45   81
CONECT   46   47   47   82
CONECT   47   83
END

HMDB0252790
     RDKit          3D
Promin
 83 84  0  0  0  0  0  0  0  0999 V2000
    1.1177    2.3748    2.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.1606    1.2444 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0308    3.4577    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.9529    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -0.1070    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -1.0570    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.9586   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -1.8980   -1.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -2.1153   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279   -0.8547   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9331    0.1889   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.0701   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -1.3118    0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    0.1026   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.4082   -2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955    1.2900   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    0.8473    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488    2.2394   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    1.4797   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114   -2.9094    0.6714 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8828   -2.0588    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -3.6429    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -4.1931    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.1383   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.0840   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    1.7323    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.9809    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.6437    1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.0533    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    0.6633    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.2764   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.5149   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9478    1.2199   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006   -0.8489   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051   -1.6445    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -1.5049   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8067   -0.6193   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985   -2.2274   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8976   -2.9830   -1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8655   -1.3013    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5693   -0.4380   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    2.9377    0.3144 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1850    3.8771    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    3.4158   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    2.7788    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    1.7999   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618    2.1408    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.1760    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.8775    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -2.4336   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -2.8782   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -0.4421   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.0357    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957   -1.9485   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -1.6174    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019   -0.3093   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    0.1467   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268    1.7735   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    1.5733    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    2.6225   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    3.0670    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5651    1.9098    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -4.8381    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.2173   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    1.9424   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.6641    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    0.0470    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.0331    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505    1.3350   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    0.5397    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757    1.5733   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -0.6803   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -2.3627   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7028   -2.2885   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5833   -1.0463   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622   -2.9518    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4178   -3.5590   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3304   -0.8521    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6868   -1.9270    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2968   -0.9467   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    2.8520    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    2.1208   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    2.7328   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 29 46  1  0
 46 47  2  0
 25  4  1  0
 47 26  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3,4,5,6-Pentahydroxy-1-[(4-{4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]benzenesulfonyl}phenyl)amino]hexane-1-sulfonate	HMDB
2,3,4,5,6-Pentahydroxy-1-[(4-{4-[(2,3,4,5,6-pentahydroxy-1-sulphohexyl)amino]benzenesulphonyl}phenyl)amino]hexane-1-sulphonate	HMDB
2,3,4,5,6-Pentahydroxy-1-[(4-{4-[(2,3,4,5,6-pentahydroxy-1-sulphohexyl)amino]benzenesulphonyl}phenyl)amino]hexane-1-sulphonic acid	HMDB
Glucosulfone	HMDB
Glucosulfone disodium	HMDB
Glucosulfone sodium	HMDB
Glucosulfone, disodium salt	HMDB

Chemical Formula

C₂₄H₃₆N₂O₁₈S₃

Average Molecular Weight

736.73

Monoisotopic Molecular Weight

736.112525849

IUPAC Name

2,3,4,5,6-pentahydroxy-1-[(4-{4-[(2,3,4,5,6-pentahydroxy-1-sulfohexyl)amino]benzenesulfonyl}phenyl)amino]hexane-1-sulfonic acid

Traditional Name

promin

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C(O)C(O)C(O)C(O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46(39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(36)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)

InChI Key

SQQCWHCJRWYRLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Phenylalkylamine
Secondary aliphatic/aromatic amine
Monosaccharide
Sulfone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary alcohol
Secondary amine
Polyol
Amine
Alcohol
Organic oxygen compound
Primary alcohol
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.6	ALOGPS
logP	-8.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	369.24 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	159.79 m³·mol⁻¹	ChemAxon
Polarizability	66.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.818	30932474
DeepCCS	[M-H]-	237.949	30932474
DeepCCS	[M-2H]-	271.19	30932474
DeepCCS	[M+Na]+	245.558	30932474
AllCCS	[M+H]+	237.8	32859911
AllCCS	[M+H-H2O]+	237.7	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	237.9	32859911
AllCCS	[M-H]-	242.7	32859911
AllCCS	[M+Na-2H]-	245.9	32859911
AllCCS	[M+HCOO]-	249.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Promin	OCC(O)C(O)C(O)C(O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C(O)C(O)C(O)C(O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O	9602.9	Standard polar	33892256
Promin	OCC(O)C(O)C(O)C(O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C(O)C(O)C(O)C(O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O	3693.2	Standard non polar	33892256
Promin	OCC(O)C(O)C(O)C(O)C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(C(O)C(O)C(O)C(O)CO)S(O)(=O)=O)C=C1)S(O)(=O)=O	7083.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Promin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 10V, Positive-QTOF	splash10-0uy0-0000002900-1a42b275226d9115c8e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 20V, Positive-QTOF	splash10-0r6s-4700297300-1c49e4157592fb7e9e0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 40V, Positive-QTOF	splash10-084l-9100521000-b1eb56ef7bfb75be93fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 10V, Negative-QTOF	splash10-00kr-2000095400-7881675724f5582b2870	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 20V, Negative-QTOF	splash10-0cdr-3100059100-4b6e0ce16687e6ea1d1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Promin 40V, Negative-QTOF	splash10-0a5i-7001291000-a4d67e62106a4f71b5c9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Promin

METLIN ID

Not Available

PubChem Compound

3481

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 Promin (HMDB0252790)

MOL for HMDB0252790 (Promin)

3D MOL for HMDB0252790 (Promin)

3D SDF for HMDB0252790 (Promin)

3D-SDF for HMDB0252790 (Promin)

PDB for HMDB0252790 (Promin)

3D PDB for HMDB0252790 (Promin)

SMILES for HMDB0252790 (Promin)

INCHI for HMDB0252790 (Promin)

Structure for HMDB0252790 (Promin)

3D Structure for HMDB0252790 (Promin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra