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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:39:32 UTC

Update Date

2021-09-26 23:04:18 UTC

HMDB ID

HMDB0251987

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etamucine

Description

3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl}methoxy)-4,5-dihydroxy-5-methyloxane-2-carboxylic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl}methoxy)-4,5-dihydroxy-5-methyloxane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etamucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etamucine 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


  Mrv1652309112111392D          

 58 61  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -4.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   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
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 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  2  0  0  0  0
 53 55  1  0  0  0  0
 50 56  1  0  0  0  0
 49 57  1  0  0  0  0
 48 58  1  0  0  0  0
M  END

HMDB0251987
     RDKit          3D
Etamucine
112115  0  0  0  0  0  0  0  0999 V2000
   11.4534    1.8382    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    1.3652    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.8394    2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112    0.3792    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -0.1283    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.5765    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -2.0597    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   -2.3665   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -2.0170   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -3.0632   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -4.3446   -2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -0.6981   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368   -0.2339   -3.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.3004   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    0.7888   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1517   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.3149    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.3730    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.5270    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.9199    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    2.3857    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.8591    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -0.4235    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.1710    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.8291    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.4298   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1958    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.3616    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    2.3487    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    3.6003    2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    4.5733    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.7819    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.0541    3.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    0.9296    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    1.9181    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702    1.3812   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7768    0.4420   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -0.7460   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569   -0.6994   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -1.5857   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.2808   -2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506   -1.6614   -4.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.0060   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9324   -2.3796   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893   -0.3067   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -1.1999    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2120    0.9167   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531    1.6151    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    0.3152    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -1.0289   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -2.0600    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -3.3878    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.8533    2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.1838    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.3805    0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.4173   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.5252   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -1.3726   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124    1.9009    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    2.8847    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175    1.2187    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   -0.0037   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    0.4286    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -1.7701    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567   -2.8690    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   -1.9863   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -2.8373   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -3.0599   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1473   -4.4898   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.9436   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.7173   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    1.2259   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.6914   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.1437   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.3883   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.4115    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.3779    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.2052    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.0276    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.4413    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.2394   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.3345   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.5760    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    2.6295    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    3.4207    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    4.0141    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    4.7485    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    2.6456    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.1583    4.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.2037    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    2.5126    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    2.6677   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735    0.2467    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    0.3445   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652   -1.5723   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3572   -0.6279   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 57111  1  0
 58112  1  0
M  END


  Mrv1652309112111392D          

 58 61  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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
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    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 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
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 50 56  1  0  0  0  0
 49 57  1  0  0  0  0
 48 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251987

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1C(O)OC(CO)C(O)C1COC1OC(C(COCC2OC(CO)C(O)C(COC3OC(C(O)C(O)C3O)C(O)=O)C2NC(C)=O)C(O)C1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54N2O23/c1-10(38)34-18-12(7-53-31-24(44)22(42)23(43)26(57-31)29(48)49)20(40)15(4-36)55-17(18)9-52-6-14-25(28(46)47)58-32(33(3,51)27(14)45)54-8-13-19(35-11(2)39)30(50)56-16(5-37)21(13)41/h12-27,30-32,36-37,40-45,50-51H,4-9H2,1-3H3,(H,34,38)(H,35,39)(H,46,47)(H,48,49)

> <INCHI_KEY>
BVOZFCOTOYGLGD-UHFFFAOYSA-N

> <FORMULA>
C33H54N2O23

> <MOLECULAR_WEIGHT>
846.786

> <EXACT_MASS>
846.311736007

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.04667602734722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy}-4,5-dihydroxy-5-methyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-8.184045474333331

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.676516815512731

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.066932984672935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319805487749393

> <JCHEM_POLAR_SURFACE_AREA>
399.7100000000001

> <JCHEM_REFRACTIVITY>
179.33310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy}-4,5-dihydroxy-5-methyloxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251987
     RDKit          3D
Etamucine
112115  0  0  0  0  0  0  0  0999 V2000
   11.4534    1.8382    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    1.3652    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.8394    2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112    0.3792    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -0.1283    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.5765    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -2.0597    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   -2.3665   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -2.0170   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -3.0632   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -4.3446   -2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -0.6981   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368   -0.2339   -3.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.3004   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    0.7888   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1517   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.3149    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.3730    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.5270    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.9199    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    2.3857    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.8591    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -0.4235    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.1710    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.8291    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.4298   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1958    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.3616    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    2.3487    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    3.6003    2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    4.5733    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.7819    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.0541    3.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    0.9296    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    1.9181    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702    1.3812   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7768    0.4420   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -0.7460   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569   -0.6994   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -1.5857   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.2808   -2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506   -1.6614   -4.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.0060   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9324   -2.3796   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893   -0.3067   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -1.1999    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2120    0.9167   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531    1.6151    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5140   -1.0289   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -2.0600    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -3.3878    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.8533    2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6333   -2.3805    0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.4173   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.5252   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -1.3726   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124    1.9009    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    2.8847    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175    1.2187    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   -0.0037   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5532   -1.7701    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567   -2.8690    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   -1.9863   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -2.8373   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -3.0599   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1473   -4.4898   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.9436   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.7173   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    1.2259   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.6914   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.1437   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.3883   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.4115    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.3779    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.2052    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.0276    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.4413    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.2394   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.3345   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.5760    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    2.6295    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    3.4207    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    4.0141    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    4.7485    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    2.6456    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.1583    4.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.2037    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    2.5126    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    2.6677   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735    0.2467    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    0.3445   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652   -1.5723   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3572   -0.6279   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8291   -2.5840   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1689   -0.0507   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7254   -0.7010    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    1.5148   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8782    2.5460    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.9294   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -1.2568   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -4.1114    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -3.5042   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -3.7005    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.4700   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.3226    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.8347   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.4349   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.0375   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.3486   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.392  -9.060   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.946  -9.060   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   21   22                                             
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   27                                                            
CONECT   35   26   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    8   43                                                       
CONECT   43   42                                                            
CONECT   44    7                                                            
CONECT   45    6   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   58                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   50                                                            
CONECT   57   49                                                            
CONECT   58   48                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

COMPND    HMDB0251987
HETATM    1  C1  UNL     1      11.453   1.838   1.130  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.058   1.365   1.191  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.284   1.839   2.038  1.00  0.00           O  
HETATM    4  N1  UNL     1       9.611   0.379   0.288  1.00  0.00           N  
HETATM    5  C3  UNL     1       8.239  -0.128   0.298  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.173  -1.577   0.611  1.00  0.00           C  
HETATM    7  O2  UNL     1       9.474  -2.060   0.889  1.00  0.00           O  
HETATM    8  O3  UNL     1       7.697  -2.366  -0.429  1.00  0.00           O  
HETATM    9  C5  UNL     1       8.264  -2.017  -1.649  1.00  0.00           C  
HETATM   10  C6  UNL     1       7.814  -3.063  -2.650  1.00  0.00           C  
HETATM   11  O4  UNL     1       8.218  -4.345  -2.295  1.00  0.00           O  
HETATM   12  C7  UNL     1       7.642  -0.698  -2.056  1.00  0.00           C  
HETATM   13  O5  UNL     1       8.437  -0.234  -3.133  1.00  0.00           O  
HETATM   14  C8  UNL     1       7.536   0.300  -0.959  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.133   0.789  -0.691  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.325  -0.152  -0.116  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.018   0.315   0.137  1.00  0.00           C  
HETATM   18  O7  UNL     1       3.733   0.373   1.447  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.459   0.527   1.893  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.014   1.920   1.685  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.893   2.386   1.991  1.00  0.00           O  
HETATM   22  O9  UNL     1       2.885   2.859   1.091  1.00  0.00           O  
HETATM   23  C13 UNL     1       1.484  -0.423   1.300  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.133   0.171   0.928  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.629  -0.829   0.405  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.853  -0.430  -0.041  1.00  0.00           C  
HETATM   27  C16 UNL     1      -2.777   0.196   0.964  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.255   1.362   1.435  1.00  0.00           O  
HETATM   29  C17 UNL     1      -3.217   2.349   1.509  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.685   3.600   2.168  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.694   4.573   2.217  1.00  0.00           O  
HETATM   32  C19 UNL     1      -4.403   1.782   2.212  1.00  0.00           C  
HETATM   33  O13 UNL     1      -4.072   1.054   3.349  1.00  0.00           O  
HETATM   34  C20 UNL     1      -5.177   0.930   1.195  1.00  0.00           C  
HETATM   35  C21 UNL     1      -6.062   1.918   0.466  1.00  0.00           C  
HETATM   36  O14 UNL     1      -6.870   1.381  -0.496  1.00  0.00           O  
HETATM   37  C22 UNL     1      -7.777   0.442  -0.042  1.00  0.00           C  
HETATM   38  O15 UNL     1      -7.565  -0.746  -0.712  1.00  0.00           O  
HETATM   39  C23 UNL     1      -8.257  -0.699  -1.917  1.00  0.00           C  
HETATM   40  C24 UNL     1      -7.684  -1.586  -2.926  1.00  0.00           C  
HETATM   41  O16 UNL     1      -6.683  -2.281  -2.670  1.00  0.00           O  
HETATM   42  O17 UNL     1      -8.251  -1.661  -4.182  1.00  0.00           O  
HETATM   43  C25 UNL     1      -9.723  -1.006  -1.641  1.00  0.00           C  
HETATM   44  O18 UNL     1      -9.932  -2.380  -1.535  1.00  0.00           O  
HETATM   45  C26 UNL     1     -10.089  -0.307  -0.352  1.00  0.00           C  
HETATM   46  O19 UNL     1      -9.797  -1.200   0.695  1.00  0.00           O  
HETATM   47  C27 UNL     1      -9.212   0.917  -0.225  1.00  0.00           C  
HETATM   48  O20 UNL     1      -9.653   1.615   0.899  1.00  0.00           O  
HETATM   49  C28 UNL     1      -4.130   0.315   0.295  1.00  0.00           C  
HETATM   50  N2  UNL     1      -4.514  -1.029  -0.075  1.00  0.00           N  
HETATM   51  C29 UNL     1      -4.861  -2.060   0.816  1.00  0.00           C  
HETATM   52  C30 UNL     1      -5.237  -3.388   0.323  1.00  0.00           C  
HETATM   53  O21 UNL     1      -4.852  -1.853   2.049  1.00  0.00           O  
HETATM   54  C31 UNL     1       2.058  -1.184   0.134  1.00  0.00           C  
HETATM   55  O22 UNL     1       2.633  -2.380   0.554  1.00  0.00           O  
HETATM   56  C32 UNL     1       3.029  -0.417  -0.681  1.00  0.00           C  
HETATM   57  C33 UNL     1       2.366   0.525  -1.667  1.00  0.00           C  
HETATM   58  O23 UNL     1       3.716  -1.373  -1.492  1.00  0.00           O  
HETATM   59  H1  UNL     1      11.912   1.901   2.160  1.00  0.00           H  
HETATM   60  H2  UNL     1      11.502   2.885   0.744  1.00  0.00           H  
HETATM   61  H3  UNL     1      12.117   1.219   0.514  1.00  0.00           H  
HETATM   62  H4  UNL     1      10.273  -0.004  -0.411  1.00  0.00           H  
HETATM   63  H5  UNL     1       7.722   0.429   1.136  1.00  0.00           H  
HETATM   64  H6  UNL     1       7.553  -1.770   1.485  1.00  0.00           H  
HETATM   65  H7  UNL     1       9.357  -2.869   1.458  1.00  0.00           H  
HETATM   66  H8  UNL     1       9.370  -1.986  -1.613  1.00  0.00           H  
HETATM   67  H9  UNL     1       8.140  -2.837  -3.670  1.00  0.00           H  
HETATM   68  H10 UNL     1       6.694  -3.060  -2.636  1.00  0.00           H  
HETATM   69  H11 UNL     1       9.147  -4.490  -2.605  1.00  0.00           H  
HETATM   70  H12 UNL     1       6.661  -0.944  -2.514  1.00  0.00           H  
HETATM   71  H13 UNL     1       8.594   0.717  -3.038  1.00  0.00           H  
HETATM   72  H14 UNL     1       8.083   1.226  -1.320  1.00  0.00           H  
HETATM   73  H15 UNL     1       6.223   1.691  -0.041  1.00  0.00           H  
HETATM   74  H16 UNL     1       5.637   1.144  -1.615  1.00  0.00           H  
HETATM   75  H17 UNL     1       4.046   1.388  -0.238  1.00  0.00           H  
HETATM   76  H18 UNL     1       2.466   0.411   3.035  1.00  0.00           H  
HETATM   77  H19 UNL     1       3.547   3.378   1.684  1.00  0.00           H  
HETATM   78  H20 UNL     1       1.248  -1.205   2.081  1.00  0.00           H  
HETATM   79  H21 UNL     1       0.180   1.028   0.267  1.00  0.00           H  
HETATM   80  H22 UNL     1      -0.327   0.441   1.919  1.00  0.00           H  
HETATM   81  H23 UNL     1      -2.386  -1.239  -0.614  1.00  0.00           H  
HETATM   82  H24 UNL     1      -1.640   0.334  -0.861  1.00  0.00           H  
HETATM   83  H25 UNL     1      -2.920  -0.576   1.763  1.00  0.00           H  
HETATM   84  H26 UNL     1      -3.480   2.629   0.473  1.00  0.00           H  
HETATM   85  H27 UNL     1      -2.378   3.421   3.205  1.00  0.00           H  
HETATM   86  H28 UNL     1      -1.881   4.014   1.521  1.00  0.00           H  
HETATM   87  H29 UNL     1      -4.105   4.748   1.345  1.00  0.00           H  
HETATM   88  H30 UNL     1      -5.034   2.646   2.544  1.00  0.00           H  
HETATM   89  H31 UNL     1      -4.793   1.158   4.000  1.00  0.00           H  
HETATM   90  H32 UNL     1      -5.740   0.204   1.774  1.00  0.00           H  
HETATM   91  H33 UNL     1      -6.659   2.513   1.218  1.00  0.00           H  
HETATM   92  H34 UNL     1      -5.417   2.668  -0.022  1.00  0.00           H  
HETATM   93  H35 UNL     1      -7.674   0.247   1.050  1.00  0.00           H  
HETATM   94  H36 UNL     1      -8.170   0.344  -2.301  1.00  0.00           H  
HETATM   95  H37 UNL     1      -9.265  -1.572  -4.330  1.00  0.00           H  
HETATM   96  H38 UNL     1     -10.357  -0.628  -2.462  1.00  0.00           H  
HETATM   97  H39 UNL     1     -10.829  -2.584  -1.222  1.00  0.00           H  
HETATM   98  H40 UNL     1     -11.169  -0.051  -0.312  1.00  0.00           H  
HETATM   99  H41 UNL     1      -9.725  -0.701   1.550  1.00  0.00           H  
HETATM  100  H42 UNL     1      -9.326   1.515  -1.145  1.00  0.00           H  
HETATM  101  H43 UNL     1      -9.878   2.546   0.698  1.00  0.00           H  
HETATM  102  H44 UNL     1      -4.113   0.929  -0.635  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.534  -1.257  -1.107  1.00  0.00           H  
HETATM  104  H46 UNL     1      -4.500  -4.111   0.760  1.00  0.00           H  
HETATM  105  H47 UNL     1      -5.129  -3.504  -0.772  1.00  0.00           H  
HETATM  106  H48 UNL     1      -6.252  -3.700   0.615  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.177  -1.470  -0.506  1.00  0.00           H  
HETATM  108  H50 UNL     1       2.893  -2.323   1.523  1.00  0.00           H  
HETATM  109  H51 UNL     1       3.194   0.835  -2.371  1.00  0.00           H  
HETATM  110  H52 UNL     1       2.068   1.435  -1.151  1.00  0.00           H  
HETATM  111  H53 UNL     1       1.608   0.038  -2.280  1.00  0.00           H  
HETATM  112  H54 UNL     1       3.401  -1.349  -2.412  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5   62
CONECT    5    6   14   63
CONECT    6    7    8   64
CONECT    7   65
CONECT    8    9
CONECT    9   10   12   66
CONECT   10   11   67   68
CONECT   11   69
CONECT   12   13   14   70
CONECT   13   71
CONECT   14   15   72
CONECT   15   16   73   74
CONECT   16   17
CONECT   17   18   56   75
CONECT   18   19
CONECT   19   20   23   76
CONECT   20   21   21   22
CONECT   22   77
CONECT   23   24   54   78
CONECT   24   25   79   80
CONECT   25   26
CONECT   26   27   81   82
CONECT   27   28   49   83
CONECT   28   29
CONECT   29   30   32   84
CONECT   30   31   85   86
CONECT   31   87
CONECT   32   33   34   88
CONECT   33   89
CONECT   34   35   49   90
CONECT   35   36   91   92
CONECT   36   37
CONECT   37   38   47   93
CONECT   38   39
CONECT   39   40   43   94
CONECT   40   41   41   42
CONECT   42   95
CONECT   43   44   45   96
CONECT   44   97
CONECT   45   46   47   98
CONECT   46   99
CONECT   47   48  100
CONECT   48  101
CONECT   49   50  102
CONECT   50   51  103
CONECT   51   52   53   53
CONECT   52  104  105  106
CONECT   54   55   56  107
CONECT   55  108
CONECT   56   57   58
CONECT   57  109  110  111
CONECT   58  112
END

HMDB0251987
     RDKit          3D
Etamucine
112115  0  0  0  0  0  0  0  0999 V2000
   11.4534    1.8382    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    1.3652    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.8394    2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112    0.3792    0.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -0.1283    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   -1.5765    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -2.0597    0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   -2.3665   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -2.0170   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -3.0632   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -4.3446   -2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -0.6981   -2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368   -0.2339   -3.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    0.3004   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332    0.7888   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.1517   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.3149    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.3730    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.5270    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.9199    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    2.3857    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.8591    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -0.4235    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.1710    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.8291    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.4298   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.1958    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.3616    1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    2.3487    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    3.6003    2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    4.5733    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.7819    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.0541    3.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    0.9296    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    1.9181    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702    1.3812   -0.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7768    0.4420   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -0.7460   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569   -0.6994   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -1.5857   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.2808   -2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506   -1.6614   -4.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232   -1.0060   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9324   -2.3796   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893   -0.3067   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7975   -1.1999    0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2120    0.9167   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531    1.6151    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    0.3152    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -1.0289   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608   -2.0600    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -3.3878    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521   -1.8533    2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.1838    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.3805    0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286   -0.4173   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.5252   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -1.3726   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9124    1.9009    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    2.8847    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175    1.2187    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   -0.0037   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    0.4286    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -1.7701    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567   -2.8690    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   -1.9863   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -2.8373   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -3.0599   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1473   -4.4898   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -0.9436   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    0.7173   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    1.2259   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.6914   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.1437   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.3883   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.4115    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.3779    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.2052    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.0276    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.4413    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -1.2394   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    0.3345   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.5760    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    2.6295    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    3.4207    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    4.0141    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    4.7485    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    2.6456    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.1583    4.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.2037    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588    2.5126    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172    2.6677   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735    0.2467    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1695    0.3445   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652   -1.5723   -4.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3572   -0.6279   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8291   -2.5840   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1689   -0.0507   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7254   -0.7010    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    1.5148   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8782    2.5460    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.9294   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -1.2568   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -4.1114    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -3.5042   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -3.7005    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -1.4700   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -2.3226    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.8347   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.4349   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.0375   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.3486   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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  9 12  1  0
 12 13  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
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 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 34 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 23 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 14  5  1  0
 56 17  1  0
 49 27  1  0
 47 37  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  5 63  1  0
  6 64  1  0
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 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 52104  1  0
 52105  1  0
 52106  1  0
 54107  1  0
 55108  1  0
 57109  1  0
 57110  1  0
 57111  1  0
 58112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl}methoxy)-4,5-dihydroxy-5-methyloxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₅₄N₂O₂₃

Average Molecular Weight

846.786

Monoisotopic Molecular Weight

846.311736007

IUPAC Name

3-{[(4-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl)methoxy]methyl}-6-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy}-4,5-dihydroxy-5-methyloxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(CO)C(O)C1COC1OC(C(COCC2OC(CO)C(O)C(COC3OC(C(O)C(O)C3O)C(O)=O)C2NC(C)=O)C(O)C1(C)O)C(O)=O

InChI Identifier

InChI=1S/C33H54N2O23/c1-10(38)34-18-12(7-53-31-24(44)22(42)23(43)26(57-31)29(48)49)20(40)15(4-36)55-17(18)9-52-6-14-25(28(46)47)58-32(33(3,51)27(14)45)54-8-13-19(35-11(2)39)30(50)56-16(5-37)21(13)41/h12-27,30-32,36-37,40-45,50-51H,4-9H2,1-3H3,(H,34,38)(H,35,39)(H,46,47)(H,48,49)

InChI Key

BVOZFCOTOYGLGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Tetralin
Benzenesulfonyl group
Styrene
Benzenoid
Monocyclic benzene moiety
Sulfonyl
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-2.4	ALOGPS
logP	-8.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	399.71 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	179.33 m³·mol⁻¹	ChemAxon
Polarizability	82.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.114	30932474
DeepCCS	[M-H]-	274.114	30932474
DeepCCS	[M-2H]-	307.353	30932474
DeepCCS	[M+Na]+	281.854	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etamucine	CC(=O)NC1C(O)OC(CO)C(O)C1COC1OC(C(COCC2OC(CO)C(O)C(COC3OC(C(O)C(O)C3O)C(O)=O)C2NC(C)=O)C(O)C1(C)O)C(O)=O	4883.5	Standard polar	33892256
Etamucine	CC(=O)NC1C(O)OC(CO)C(O)C1COC1OC(C(COCC2OC(CO)C(O)C(COC3OC(C(O)C(O)C3O)C(O)=O)C2NC(C)=O)C(O)C1(C)O)C(O)=O	4944.7	Standard non polar	33892256
Etamucine	CC(=O)NC1C(O)OC(CO)C(O)C1COC1OC(C(COCC2OC(CO)C(O)C(COC3OC(C(O)C(O)C3O)C(O)=O)C2NC(C)=O)C(O)C1(C)O)C(O)=O	6764.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 10V, Positive-QTOF	splash10-002b-0000000290-f1e5dd27126da30aafeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 20V, Positive-QTOF	splash10-004i-0000111790-4f2fb4ca84265c3f67ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 40V, Positive-QTOF	splash10-0a59-0460410910-075ac009b298923b320b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 10V, Negative-QTOF	splash10-0a6s-0000003950-06bcb214cae5b84ccab2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 20V, Negative-QTOF	splash10-0a6r-1000002930-c73a17f8282495b11d0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etamucine 40V, Negative-QTOF	splash10-0006-9142035610-990bebd912c720c51535	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	¹³C NMR Spectrum (1D, 200 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	¹H NMR Spectrum (1D, 300 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, 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	¹H NMR Spectrum (1D, 500 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, 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	¹³C NMR Spectrum (1D, 700 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	¹H NMR Spectrum (1D, 800 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, 900 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

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

3507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3633

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 Etamucine (HMDB0251987)

MOL for HMDB0251987 (Etamucine)

3D MOL for HMDB0251987 (Etamucine)

3D SDF for HMDB0251987 (Etamucine)

3D-SDF for HMDB0251987 (Etamucine)

PDB for HMDB0251987 (Etamucine)

3D PDB for HMDB0251987 (Etamucine)

SMILES for HMDB0251987 (Etamucine)

INCHI for HMDB0251987 (Etamucine)

Structure for HMDB0251987 (Etamucine)

3D Structure for HMDB0251987 (Etamucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra