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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:35:32 UTC

Update Date

2021-09-26 22:54:03 UTC

HMDB ID

HMDB0245529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Acetylacteoside

Description

2-Acetylacteoside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 2-Acetylacteoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-acetylacteoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Acetylacteoside 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


  Mrv1533004161503292D          

 47 50  0  0  0  0            999 V2000
    0.0000   -4.1250    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    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
   -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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0245529
     RDKit          3D
2-Acetylacteoside
 85 88  0  0  0  0  0  0  0  0999 V2000
   -4.5034    3.4368   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.5657    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    2.7320    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.5664   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.6845    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.6958    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.5783    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.9874    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -2.4148    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -3.3754    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -3.6773    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -4.5801   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -5.2259   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5034   -6.1408   -2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -4.9207   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -5.5413   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -4.0144   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -1.4382   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.7658   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -2.7496   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.0957   -3.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.5183   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.5926    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.6193   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.5760   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.6921    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -0.7104   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.7800    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -0.7922    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -0.8551    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.9079    2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -0.9726    2.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.8951    2.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -0.9469    4.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -0.8313    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.7649   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.8136   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    2.8134   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.7811   -1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    3.2168   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.3052   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    3.6431    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    2.5580    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    4.3866    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.9577    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    4.1965   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    4.5898   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    4.5169    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5987    3.2260   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.0157    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.1678    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.3286    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.7957    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -2.5493    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -2.7457    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858   -3.1798    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035   -4.8196   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -6.3153   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -6.1981   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -3.8264   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.2675    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.6294   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -3.0676   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.5288   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -0.4984   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.7311    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -0.6695   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -0.7529   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980   -0.8661    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207   -0.9808    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.9407    4.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.8262    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.0417   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.5898   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    2.3405   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    4.9727   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    4.9697   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    3.8611   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    4.3404    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.8978    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    5.4966    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    4.6224    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.8872   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    5.5632   -1.0784 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 22 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 36  5  1  0
 46 38  1  0
 17 10  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
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 32 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 38 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
M  END


  Mrv1533004161503292D          

 47 50  0  0  0  0            999 V2000
    0.0000   -4.1250    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
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 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245529

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3

> <INCHI_KEY>
ALERZNQPBWWLMW-UHFFFAOYSA-N

> <FORMULA>
C31H38O16

> <MOLECULAR_WEIGHT>
666.629

> <EXACT_MASS>
666.215985144

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.1225866728895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.2605507706666668

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64378225099976

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010385208842951

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818154670152994

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
157.55460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245529
     RDKit          3D
2-Acetylacteoside
 85 88  0  0  0  0  0  0  0  0999 V2000
   -4.5034    3.4368   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.5657    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    2.7320    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.5664   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.6845    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.6958    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.5783    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.9874    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -2.4148    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -3.3754    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -3.6773    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -4.5801   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -5.2259   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9035   -4.8196   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1412   -3.8264   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6377   -3.0676   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1006   -0.8262    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8719    4.9697   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    3.8611   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    4.3404    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7230    5.4966    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    4.6224    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4529    5.5632   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47 85  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    7   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   25    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    4   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    2   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0245529
HETATM    1  C1  UNL     1      -4.503   3.437  -0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.449   2.566   0.486  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.063   2.732   1.666  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.893   1.566  -0.265  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.887   0.684   0.204  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.552  -0.696   0.230  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.915  -0.578   0.198  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.612  -0.987   1.289  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.536  -2.415   1.689  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.037  -3.375   0.677  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.398  -3.677   0.612  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.844  -4.580  -0.318  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.022  -5.226  -1.213  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.503  -6.141  -2.149  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.682  -4.921  -1.139  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.786  -5.541  -2.021  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.210  -4.014  -0.211  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.120  -1.438  -0.857  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.769  -1.766  -0.729  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.423  -2.750  -1.829  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.687  -2.096  -3.040  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.048  -0.518  -0.896  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.126  -0.593   0.051  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.447  -0.619  -0.386  1.00  0.00           C  
HETATM   25  O9  UNL     1       2.618  -0.576  -1.630  1.00  0.00           O  
HETATM   26  C17 UNL     1       3.586  -0.692   0.514  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.797  -0.710  -0.004  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.036  -0.780   0.743  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.242  -0.792   0.077  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.423  -0.855   0.766  1.00  0.00           C  
HETATM   31  C22 UNL     1       8.433  -0.908   2.142  1.00  0.00           C  
HETATM   32  O10 UNL     1       9.646  -0.973   2.855  1.00  0.00           O  
HETATM   33  C23 UNL     1       7.228  -0.895   2.796  1.00  0.00           C  
HETATM   34  O11 UNL     1       7.209  -0.947   4.168  1.00  0.00           O  
HETATM   35  C24 UNL     1       6.007  -0.831   2.116  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.726   0.765  -0.730  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.105   1.814  -0.344  1.00  0.00           O  
HETATM   38  C26 UNL     1       0.253   2.813  -1.266  1.00  0.00           C  
HETATM   39  O13 UNL     1       1.595   2.781  -1.666  1.00  0.00           O  
HETATM   40  C27 UNL     1       2.458   3.217  -0.695  1.00  0.00           C  
HETATM   41  C28 UNL     1       3.392   4.305  -1.227  1.00  0.00           C  
HETATM   42  C29 UNL     1       1.868   3.643   0.596  1.00  0.00           C  
HETATM   43  O14 UNL     1       1.821   2.558   1.503  1.00  0.00           O  
HETATM   44  C30 UNL     1       0.583   4.387   0.544  1.00  0.00           C  
HETATM   45  O15 UNL     1      -0.224   3.958   1.580  1.00  0.00           O  
HETATM   46  C31 UNL     1      -0.053   4.197  -0.811  1.00  0.00           C  
HETATM   47  O16 UNL     1      -1.361   4.590  -0.895  1.00  0.00           O  
HETATM   48  H1  UNL     1      -4.231   4.517   0.017  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.468   3.223   0.380  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.599   3.226  -1.195  1.00  0.00           H  
HETATM   51  H4  UNL     1      -1.667   1.016   1.252  1.00  0.00           H  
HETATM   52  H5  UNL     1      -2.166  -1.168   1.159  1.00  0.00           H  
HETATM   53  H6  UNL     1      -4.454  -0.329   2.187  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.708  -0.796   1.046  1.00  0.00           H  
HETATM   55  H8  UNL     1      -5.141  -2.549   2.618  1.00  0.00           H  
HETATM   56  H9  UNL     1      -3.488  -2.746   1.926  1.00  0.00           H  
HETATM   57  H10 UNL     1      -7.086  -3.180   1.312  1.00  0.00           H  
HETATM   58  H11 UNL     1      -7.903  -4.820  -0.374  1.00  0.00           H  
HETATM   59  H12 UNL     1      -7.513  -6.315  -2.142  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.122  -6.198  -2.695  1.00  0.00           H  
HETATM   61  H14 UNL     1      -3.141  -3.826  -0.196  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.575  -2.268   0.250  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.113  -3.629  -1.785  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.638  -3.068  -1.769  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.473  -1.529  -2.987  1.00  0.00           H  
HETATM   66  H19 UNL     1       0.492  -0.498  -1.935  1.00  0.00           H  
HETATM   67  H20 UNL     1       3.470  -0.731   1.580  1.00  0.00           H  
HETATM   68  H21 UNL     1       4.903  -0.670  -1.107  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.308  -0.753  -1.021  1.00  0.00           H  
HETATM   70  H23 UNL     1       9.398  -0.866   0.264  1.00  0.00           H  
HETATM   71  H24 UNL     1      10.521  -0.981   2.348  1.00  0.00           H  
HETATM   72  H25 UNL     1       6.345  -0.941   4.710  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.101  -0.826   2.715  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.112   1.042  -1.743  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.363   2.590  -2.170  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.138   2.340  -0.466  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.726   4.973  -0.382  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.872   4.970  -1.938  1.00  0.00           H  
HETATM   79  H32 UNL     1       4.313   3.861  -1.633  1.00  0.00           H  
HETATM   80  H33 UNL     1       2.621   4.340   1.075  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.894   2.898   2.444  1.00  0.00           H  
HETATM   82  H35 UNL     1       0.723   5.497   0.705  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.864   4.622   1.904  1.00  0.00           H  
HETATM   84  H37 UNL     1       0.512   4.887  -1.512  1.00  0.00           H  
HETATM   85  H38 UNL     1      -1.453   5.563  -1.078  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   51
CONECT    6    7   18   52
CONECT    7    8
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   11   17
CONECT   11   12   57
CONECT   12   13   13   58
CONECT   13   14   15
CONECT   14   59
CONECT   15   16   17   17
CONECT   16   60
CONECT   17   61
CONECT   18   19
CONECT   19   20   22   62
CONECT   20   21   63   64
CONECT   21   65
CONECT   22   23   36   66
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   67
CONECT   27   28   68
CONECT   28   29   29   35
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32   33
CONECT   32   71
CONECT   33   34   35   35
CONECT   34   72
CONECT   35   73
CONECT   36   37   74
CONECT   37   38
CONECT   38   39   46   75
CONECT   39   40
CONECT   40   41   42   76
CONECT   41   77   78   79
CONECT   42   43   44   80
CONECT   43   81
CONECT   44   45   46   82
CONECT   45   83
CONECT   46   47   84
CONECT   47   85
END

HMDB0245529
     RDKit          3D
2-Acetylacteoside
 85 88  0  0  0  0  0  0  0  0999 V2000
   -4.5034    3.4368   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.5657    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    2.7320    1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.5664   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    0.6845    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.6958    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.5783    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.9874    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -2.4148    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -3.3754    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -3.6773    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442   -4.5801   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -5.2259   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5034   -6.1408   -2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -4.9207   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -5.5413   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -4.0144   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -1.4382   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.7658   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -2.7496   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.0957   -3.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.5183   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.5926    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475   -0.6193   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.5760   -1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -0.6921    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -0.7104   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -0.7800    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -0.7922    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -0.8551    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.9079    2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -0.9726    2.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -0.8951    2.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -0.9469    4.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -0.8313    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.7649   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.8136   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    2.8134   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.7811   -1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    3.2168   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.3052   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    3.6431    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    2.5580    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    4.3866    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.9577    1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    4.1965   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    4.5898   -0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    4.5169    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680    3.2233    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    3.2260   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    1.0157    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.1678    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.3286    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.7957    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -2.5493    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -2.7457    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858   -3.1798    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035   -4.8196   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -6.3153   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -6.1981   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -3.8264   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -2.2675    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.6294   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -3.0676   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.5288   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -0.4984   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.7311    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -0.6695   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -0.7529   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980   -0.8661    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207   -0.9808    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.9407    4.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.8262    2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.0417   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.5898   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    2.3405   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    4.9727   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    4.9697   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    3.8611   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    4.3404    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    2.8978    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    5.4966    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    4.6224    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.8872   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    5.5632   -1.0784 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
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 31 33  1  0
 33 34  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
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  6 52  1  0
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 40 76  1  0
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 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Acetylacteoside	HMDB
5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₁H₃₈O₁₆

Average Molecular Weight

666.629

Monoisotopic Molecular Weight

666.215985144

IUPAC Name

5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3

InChI Key

ALERZNQPBWWLMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.08	ALOGPS
logP	1.26	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	157.55 m³·mol⁻¹	ChemAxon
Polarizability	66.12 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]+	243.128	30932474
DeepCCS	[M-H]-	241.106	30932474
DeepCCS	[M-2H]-	274.345	30932474
DeepCCS	[M+Na]+	248.975	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Acetylacteoside	CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O	6678.2	Standard polar	33892256
2-Acetylacteoside	CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O	5120.0	Standard non polar	33892256
2-Acetylacteoside	CC1OC(OC2C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C2OC(C)=O)C(O)C(O)C1O	5611.0	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 - 2-Acetylacteoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetylacteoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Acetylacteoside 10V, Positive-QTOF	splash10-0fk9-0302191000-cab43aa4251c8457ecf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetylacteoside 20V, Positive-QTOF	splash10-0udi-0400191000-802594a2092a8a9ccf81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetylacteoside 40V, Positive-QTOF	splash10-000i-4910321000-00fd987062cea0dfe40e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetylacteoside 10V, Negative-QTOF	splash10-014i-0100029000-0a671be6fd4bc41c0eeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetylacteoside 20V, Negative-QTOF	splash10-0a4j-4510149000-e6151fd70686e61e6899	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetylacteoside 40V, Negative-QTOF	splash10-0a4r-4915010000-cab308a94690967f5ae5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73814627

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Acetylacteoside (HMDB0245529)

MOL for HMDB0245529 (2-Acetylacteoside)

3D MOL for HMDB0245529 (2-Acetylacteoside)

3D SDF for HMDB0245529 (2-Acetylacteoside)

3D-SDF for HMDB0245529 (2-Acetylacteoside)

PDB for HMDB0245529 (2-Acetylacteoside)

3D PDB for HMDB0245529 (2-Acetylacteoside)

SMILES for HMDB0245529 (2-Acetylacteoside)

INCHI for HMDB0245529 (2-Acetylacteoside)

Structure for HMDB0245529 (2-Acetylacteoside)

3D Structure for HMDB0245529 (2-Acetylacteoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra