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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:02 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034559

Secondary Accession Numbers

HMDB34559

Metabolite Identification

Common Name

Mesembryanthin

Description

Mesembryanthin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Mesembryanthin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061307542D          

 69 75  0  0  0  0            999 V2000
    5.7158    3.3000    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -4.1250    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    3.5724   -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
    7.8592   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   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
    7.1447    3.3000    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    0.0000    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   -1.6500    0.0000 O   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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   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
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    5.0013   -3.7125    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
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  6  1  0  0  0  0
 17 11  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  9  1  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 31  2  0  0  0  0
 38 21  1  0  0  0  0
 39 32  1  0  0  0  0
 39 36  2  0  0  0  0
 40 34  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
 43 41  1  0  0  0  0
 44 40  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 18  1  0  0  0  0
 48 19  1  0  0  0  0
 49 20  1  0  0  0  0
 50 21  1  0  0  0  0
 51 27  2  0  0  0  0
 52 29  1  0  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  2  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59  1  1  0  0  0  0
 59 22  1  0  0  0  0
 60  2  1  0  0  0  0
 60 23  1  0  0  0  0
 61  3  1  0  0  0  0
 61 37  1  0  0  0  0
 62 15  1  0  0  0  0
 62 43  1  0  0  0  0
 63 24  1  0  0  0  0
 63 36  1  0  0  0  0
 64 25  1  0  0  0  0
 64 42  1  0  0  0  0
 65 26  1  0  0  0  0
 65 44  1  0  0  0  0
 66 27  1  0  0  0  0
 66 41  1  0  0  0  0
 67 38  1  0  0  0  0
 67 42  1  0  0  0  0
 68 39  1  0  0  0  0
 68 44  1  0  0  0  0
 69 40  1  0  0  0  0
 69 43  1  0  0  0  0
M  END

HMDB0034559
     RDKit          3D
Mesembryanthin
119125  0  0  0  0  0  0  0  0999 V2000
   -7.4425    3.9581    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939    3.7863    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855    3.0546   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440    2.4861   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386    1.7495   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    1.1687   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.4759   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.0761   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -0.6910   -2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.0819   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.2661    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.8295    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.2646    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    2.4276   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.2161   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    2.0688   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.8207   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.2188   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.7697    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    2.0668    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    2.5516    2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    1.7547    3.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    2.2512    5.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.4003    3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -0.3857    4.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -1.5118    5.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -0.0563    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.0255   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -1.6382   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -2.9243   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -3.5776   -2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483   -4.8614   -2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -3.0290   -3.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -3.6844   -4.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -3.5175   -5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -1.7484   -3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.2186   -4.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -1.0837   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.1600   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.7856   -3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    3.1377   -2.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    4.4029   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    5.3947   -2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    5.1713   -2.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    4.5717   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    5.9454   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    3.7269    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    4.4962    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4896    2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.5588    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.7269    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -2.9512    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.4688    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.5106    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -3.0148    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -2.6499    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.8840    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355   -3.2602    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -2.2509   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -3.8931    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -4.4954    2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -5.0026    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444   -6.1129    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -4.5253    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -5.0867    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    1.6404   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    2.2131   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655    2.9298   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4219    3.5172   -1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368    2.9950    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174    4.5185    2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360    4.5509    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933    2.5711    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2676   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    0.2995   -2.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -0.6354   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.6810    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    2.5031   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.2304   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    2.7585    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    3.6195    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    3.2003    5.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.3175    4.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -1.4881    5.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -1.9894    5.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -1.0970    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -3.3464   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -5.2910   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -2.7159   -6.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   -3.2015   -5.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694   -4.4858   -6.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69119  1  0
M  END

  Mrv0541 05061307542D          

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M  END
> <DATABASE_ID>
HMDB0034559

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)C(O)C(CO)OC3OC3=C(OC4=C(C(O)=C(OC)C(O)=C4)C3=O)C3=CC(OC)=C(O)C=C3)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+

> <INCHI_KEY>
ISCKCKJULNOYCD-WEVVVXLNSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.8528

> <EXACT_MASS>
978.26411715

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
95.13379507305717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.49529472433333377

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.88192942088711

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957084862597892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922506760893

> <JCHEM_POLAR_SURFACE_AREA>
378.4300000000002

> <JCHEM_REFRACTIVITY>
227.0969000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034559
     RDKit          3D
Mesembryanthin
119125  0  0  0  0  0  0  0  0999 V2000
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   -6.2440    2.4861   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386    1.7495   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    1.1687   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.4759   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.0761   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8155    0.0819   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.2661    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   59                                                            
CONECT    2   60                                                            
CONECT    3   61                                                            
CONECT    4    7   16                                                       
CONECT    5    9   16                                                       
CONECT    6    8   17                                                       
CONECT    7    4   18                                                       
CONECT    8    6   19                                                       
CONECT    9    5   27                                                       
CONECT   10   16   22                                                       
CONECT   11   17   23                                                       
CONECT   12   20   24                                                       
CONECT   13   25   45                                                       
CONECT   14   26   46                                                       
CONECT   15   21   62                                                       
CONECT   16    4    5   10                                                  
CONECT   17    6   11   36                                                  
CONECT   18    7   22   47                                                  
CONECT   19    8   23   48                                                  
CONECT   20   12   37   49                                                  
CONECT   21   15   38   50                                                  
CONECT   22   10   18   59                                                  
CONECT   23   11   19   60                                                  
CONECT   24   12   28   63                                                  
CONECT   25   13   29   64                                                  
CONECT   26   14   30   65                                                  
CONECT   27    9   51   66                                                  
CONECT   28   24   31   32                                                  
CONECT   29   25   33   52                                                  
CONECT   30   26   34   53                                                  
CONECT   31   28   37   54                                                  
CONECT   32   28   39   55                                                  
CONECT   33   29   35   56                                                  
CONECT   34   30   40   57                                                  
CONECT   35   33   42   58                                                  
CONECT   36   17   39   63                                                  
CONECT   37   20   31   61                                                  
CONECT   38   21   41   67                                                  
CONECT   39   32   36   68                                                  
CONECT   40   34   44   69                                                  
CONECT   41   38   43   66                                                  
CONECT   42   35   64   67                                                  
CONECT   43   41   62   69                                                  
CONECT   44   40   65   68                                                  
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59    1   22                                                       
CONECT   60    2   23                                                       
CONECT   61    3   37                                                       
CONECT   62   15   43                                                       
CONECT   63   24   36                                                       
CONECT   64   25   42                                                       
CONECT   65   26   44                                                       
CONECT   66   27   41                                                       
CONECT   67   38   42                                                       
CONECT   68   39   44                                                       
CONECT   69   40   43                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0034559
HETATM    1  C1  UNL     1      -7.442   3.958   1.862  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.094   3.786   0.603  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.485   3.055  -0.412  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.244   2.486  -0.214  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.639   1.750  -1.243  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.333   1.169  -1.034  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.727   0.476  -1.986  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.378  -0.076  -1.663  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.750  -0.691  -2.520  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.815   0.082  -0.450  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.619  -0.266   0.125  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.007   0.830   0.967  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.253   1.265   0.611  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.233   2.428  -0.132  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.041   2.216  -1.333  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.431   2.069  -1.108  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.044   0.821  -1.115  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.525   0.219  -0.019  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.544   0.770   1.323  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.292   2.067   1.670  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.327   2.552   2.942  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.626   1.755   3.996  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.663   2.251   5.281  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.904   0.400   3.725  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.208  -0.386   4.756  1.00  0.00           O  
HETATM   26  C19 UNL     1       5.537  -1.512   5.314  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.854  -0.056   2.401  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.064  -1.025  -0.164  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.138  -1.638  -1.295  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.703  -2.924  -1.381  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.790  -3.578  -2.572  1.00  0.00           C  
HETATM   32  O9  UNL     1       6.348  -4.861  -2.692  1.00  0.00           O  
HETATM   33  C24 UNL     1       5.338  -3.029  -3.740  1.00  0.00           C  
HETATM   34  O10 UNL     1       5.423  -3.684  -4.965  1.00  0.00           O  
HETATM   35  C25 UNL     1       6.613  -3.517  -5.763  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.765  -1.748  -3.692  1.00  0.00           C  
HETATM   37  O11 UNL     1       4.318  -1.219  -4.852  1.00  0.00           O  
HETATM   38  C27 UNL     1       4.677  -1.084  -2.470  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.126   0.160  -2.364  1.00  0.00           C  
HETATM   40  O12 UNL     1       3.669   0.786  -3.330  1.00  0.00           O  
HETATM   41  O13 UNL     1       1.805   3.138  -2.355  1.00  0.00           O  
HETATM   42  C29 UNL     1       1.677   4.403  -1.845  1.00  0.00           C  
HETATM   43  C30 UNL     1       2.327   5.395  -2.762  1.00  0.00           C  
HETATM   44  O14 UNL     1       3.671   5.171  -2.943  1.00  0.00           O  
HETATM   45  C31 UNL     1       2.324   4.572  -0.462  1.00  0.00           C  
HETATM   46  O15 UNL     1       2.143   5.945  -0.163  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.532   3.727   0.526  1.00  0.00           C  
HETATM   48  O16 UNL     1       0.339   4.496   0.693  1.00  0.00           O  
HETATM   49  O17 UNL     1       0.004   0.490   2.305  1.00  0.00           O  
HETATM   50  C33 UNL     1       0.938  -0.559   2.516  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.616  -1.727   1.574  1.00  0.00           C  
HETATM   52  O18 UNL     1       0.762  -2.951   2.199  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.790  -1.469   1.083  1.00  0.00           C  
HETATM   54  O19 UNL     1      -1.395  -2.511   0.442  1.00  0.00           O  
HETATM   55  C36 UNL     1      -2.538  -3.015   1.014  1.00  0.00           C  
HETATM   56  O20 UNL     1      -3.712  -2.650   0.274  1.00  0.00           O  
HETATM   57  C37 UNL     1      -4.822  -2.884   1.068  1.00  0.00           C  
HETATM   58  C38 UNL     1      -6.036  -3.260   0.256  1.00  0.00           C  
HETATM   59  O21 UNL     1      -6.379  -2.251  -0.630  1.00  0.00           O  
HETATM   60  C39 UNL     1      -4.635  -3.893   2.152  1.00  0.00           C  
HETATM   61  O22 UNL     1      -5.886  -4.495   2.388  1.00  0.00           O  
HETATM   62  C40 UNL     1      -3.680  -5.003   1.844  1.00  0.00           C  
HETATM   63  O23 UNL     1      -4.344  -6.113   1.316  1.00  0.00           O  
HETATM   64  C41 UNL     1      -2.563  -4.525   0.991  1.00  0.00           C  
HETATM   65  O24 UNL     1      -1.327  -5.087   1.275  1.00  0.00           O  
HETATM   66  C42 UNL     1      -6.340   1.640  -2.412  1.00  0.00           C  
HETATM   67  C43 UNL     1      -7.586   2.213  -2.605  1.00  0.00           C  
HETATM   68  C44 UNL     1      -8.165   2.930  -1.590  1.00  0.00           C  
HETATM   69  O25 UNL     1      -9.422   3.517  -1.759  1.00  0.00           O  
HETATM   70  H1  UNL     1      -7.237   2.995   2.347  1.00  0.00           H  
HETATM   71  H2  UNL     1      -8.117   4.519   2.567  1.00  0.00           H  
HETATM   72  H3  UNL     1      -6.536   4.551   1.697  1.00  0.00           H  
HETATM   73  H4  UNL     1      -5.693   2.571   0.703  1.00  0.00           H  
HETATM   74  H5  UNL     1      -3.783   1.268  -0.110  1.00  0.00           H  
HETATM   75  H6  UNL     1      -4.131   0.299  -2.930  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.092  -0.635  -0.615  1.00  0.00           H  
HETATM   77  H8  UNL     1      -0.724   1.681   0.770  1.00  0.00           H  
HETATM   78  H9  UNL     1       0.097   2.503  -0.437  1.00  0.00           H  
HETATM   79  H10 UNL     1       1.653   1.230  -1.779  1.00  0.00           H  
HETATM   80  H11 UNL     1       4.101   2.758   0.884  1.00  0.00           H  
HETATM   81  H12 UNL     1       4.105   3.619   3.147  1.00  0.00           H  
HETATM   82  H13 UNL     1       4.488   3.200   5.557  1.00  0.00           H  
HETATM   83  H14 UNL     1       5.737  -2.317   4.524  1.00  0.00           H  
HETATM   84  H15 UNL     1       6.447  -1.488   5.990  1.00  0.00           H  
HETATM   85  H16 UNL     1       4.686  -1.989   5.902  1.00  0.00           H  
HETATM   86  H17 UNL     1       5.066  -1.097   2.219  1.00  0.00           H  
HETATM   87  H18 UNL     1       6.051  -3.346  -0.454  1.00  0.00           H  
HETATM   88  H19 UNL     1       6.687  -5.291  -1.843  1.00  0.00           H  
HETATM   89  H20 UNL     1       6.503  -2.716  -6.498  1.00  0.00           H  
HETATM   90  H21 UNL     1       7.423  -3.201  -5.057  1.00  0.00           H  
HETATM   91  H22 UNL     1       6.969  -4.486  -6.172  1.00  0.00           H  
HETATM   92  H23 UNL     1       3.930  -0.357  -5.064  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.618   4.739  -1.721  1.00  0.00           H  
HETATM   94  H25 UNL     1       2.122   6.441  -2.418  1.00  0.00           H  
HETATM   95  H26 UNL     1       1.840   5.352  -3.768  1.00  0.00           H  
HETATM   96  H27 UNL     1       4.260   5.612  -2.301  1.00  0.00           H  
HETATM   97  H28 UNL     1       3.385   4.397  -0.502  1.00  0.00           H  
HETATM   98  H29 UNL     1       1.932   5.957   0.828  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.026   3.627   1.469  1.00  0.00           H  
HETATM  100  H31 UNL     1      -0.246   3.964   1.281  1.00  0.00           H  
HETATM  101  H32 UNL     1       1.969  -0.204   2.341  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.743  -0.932   3.545  1.00  0.00           H  
HETATM  103  H34 UNL     1       1.324  -1.650   0.730  1.00  0.00           H  
HETATM  104  H35 UNL     1       1.128  -3.586   1.542  1.00  0.00           H  
HETATM  105  H36 UNL     1      -1.405  -1.141   1.942  1.00  0.00           H  
HETATM  106  H37 UNL     1      -2.766  -2.565   2.009  1.00  0.00           H  
HETATM  107  H38 UNL     1      -5.057  -1.892   1.565  1.00  0.00           H  
HETATM  108  H39 UNL     1      -5.839  -4.218  -0.309  1.00  0.00           H  
HETATM  109  H40 UNL     1      -6.906  -3.511   0.914  1.00  0.00           H  
HETATM  110  H41 UNL     1      -7.318  -2.401  -0.911  1.00  0.00           H  
HETATM  111  H42 UNL     1      -4.386  -3.418   3.155  1.00  0.00           H  
HETATM  112  H43 UNL     1      -6.052  -5.180   1.682  1.00  0.00           H  
HETATM  113  H44 UNL     1      -3.259  -5.335   2.833  1.00  0.00           H  
HETATM  114  H45 UNL     1      -3.731  -6.653   0.734  1.00  0.00           H  
HETATM  115  H46 UNL     1      -2.834  -4.826  -0.079  1.00  0.00           H  
HETATM  116  H47 UNL     1      -0.892  -5.404   0.421  1.00  0.00           H  
HETATM  117  H48 UNL     1      -5.952   1.099  -3.266  1.00  0.00           H  
HETATM  118  H49 UNL     1      -8.145   2.122  -3.544  1.00  0.00           H  
HETATM  119  H50 UNL     1      -9.812   4.040  -0.980  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   66   66
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   53   76
CONECT   12   13   49   77
CONECT   13   14
CONECT   14   15   47   78
CONECT   15   16   41   79
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   28
CONECT   19   20   20   27
CONECT   20   21   80
CONECT   21   22   22   81
CONECT   22   23   24
CONECT   23   82
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   83   84   85
CONECT   27   86
CONECT   28   29
CONECT   29   30   30   38
CONECT   30   31   87
CONECT   31   32   33   33
CONECT   32   88
CONECT   33   34   36
CONECT   34   35
CONECT   35   89   90   91
CONECT   36   37   38   38
CONECT   37   92
CONECT   38   39
CONECT   39   40   40
CONECT   41   42
CONECT   42   43   45   93
CONECT   43   44   94   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   99
CONECT   48  100
CONECT   49   50
CONECT   50   51  101  102
CONECT   51   52   53  103
CONECT   52  104
CONECT   53   54  105
CONECT   54   55
CONECT   55   56   64  106
CONECT   56   57
CONECT   57   58   60  107
CONECT   58   59  108  109
CONECT   59  110
CONECT   60   61   62  111
CONECT   61  112
CONECT   62   63   64  113
CONECT   63  114
CONECT   64   65  115
CONECT   65  116
CONECT   66   67  117
CONECT   67   68   68  118
CONECT   68   69
CONECT   69  119
END

HMDB0034559
     RDKit          3D
Mesembryanthin
119125  0  0  0  0  0  0  0  0999 V2000
   -7.4425    3.9581    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939    3.7863    0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4855    3.0546   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440    2.4861   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6386    1.7495   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    1.1687   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    0.4759   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.0761   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -0.6910   -2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.0819   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.2661    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.8295    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.2646    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    2.4276   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.2161   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    2.0688   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.8207   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.2188   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.7697    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    2.0668    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    2.5516    2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    1.7547    3.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    2.2512    5.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    0.4003    3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -0.3857    4.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -1.5118    5.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -0.0563    2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.0255   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -1.6382   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031   -2.9243   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -3.5776   -2.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483   -4.8614   -2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -3.0290   -3.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -3.6844   -4.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130   -3.5175   -5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -1.7484   -3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.2186   -4.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -1.0837   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    0.1600   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.7856   -3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    3.1377   -2.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    4.4029   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    5.3947   -2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    5.1713   -2.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    4.5717   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    5.9454   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    3.7269    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    4.4962    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4896    2.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.5588    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -1.7269    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -2.9512    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.4688    1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.5106    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -3.0148    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -2.6499    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -2.8840    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355   -3.2602    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -2.2509   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -3.8931    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3275   -5.0867    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    1.6404   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5863    2.2131   -2.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1655    2.9298   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₅

Average Molecular Weight

978.8528

Monoisotopic Molecular Weight

978.26411715

IUPAC Name

2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)C(O)C(CO)OC3OC3=C(OC4=C(C(O)=C(OC)C(O)=C4)C3=O)C3=CC(OC)=C(O)C=C3)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+

InChI Key

ISCKCKJULNOYCD-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Chromone
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Pyran
Vinylogous acid
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034559)
Cytoplasm (HMDB: HMDB0034559)

Source

Exogenous

Exogenous (HMDB: HMDB0034559)

Food

Food (HMDB: HMDB0034559)

Endogenous

Plant

Plant (HMDB: HMDB0034559)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034559)

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
Water Solubility	1.66 g/L	ALOGPS
logP	1.22	ALOGPS
logP	-0.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	378.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	227.1 m³·mol⁻¹	ChemAxon
Polarizability	95.13 Å³	ChemAxon
Number of Rings	7	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]+	299.862	30932474
DeepCCS	[M-H]-	297.967	30932474
DeepCCS	[M-2H]-	331.854	30932474
DeepCCS	[M+Na]+	305.875	30932474
AllCCS	[M+H]+	285.0	32859911
AllCCS	[M+H-H2O]+	285.5	32859911
AllCCS	[M+NH4]+	284.6	32859911
AllCCS	[M+Na]+	284.4	32859911
AllCCS	[M-H]-	278.2	32859911
AllCCS	[M+Na-2H]-	283.5	32859911
AllCCS	[M+HCOO]-	289.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 10V, Positive-QTOF	splash10-0002-0309441325-338bbdad422707eb3553	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 20V, Positive-QTOF	splash10-0002-0209220100-1ceb8f82b975409ce352	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 40V, Positive-QTOF	splash10-0002-0309111000-fc558c7c35904a4679c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 10V, Negative-QTOF	splash10-0574-0907622337-0e6621b80c6bdf7cad80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 20V, Negative-QTOF	splash10-054p-0906420103-934de3d688490fee4644	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 40V, Negative-QTOF	splash10-004m-1906000000-50c6125e994ebf4a3d08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 10V, Positive-QTOF	splash10-0002-0009000002-b41c8cc554e5421e48f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 20V, Positive-QTOF	splash10-004k-0009000009-19ad9053ee636ed1b221	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 10V, Negative-QTOF	splash10-004i-0000000009-7c4ec4c28877c72e3f4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 20V, Negative-QTOF	splash10-004i-0005000009-572ce718bd9138330821	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesembryanthin 40V, Negative-QTOF	splash10-0006-0009000000-b00a543ec8761da17798	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013071

KNApSAcK ID

C00039749

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

131751580

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mesembryanthin (HMDB0034559)

MOL for HMDB0034559 (Mesembryanthin)

3D MOL for HMDB0034559 (Mesembryanthin)

3D SDF for HMDB0034559 (Mesembryanthin)

3D-SDF for HMDB0034559 (Mesembryanthin)

PDB for HMDB0034559 (Mesembryanthin)

3D PDB for HMDB0034559 (Mesembryanthin)

SMILES for HMDB0034559 (Mesembryanthin)

INCHI for HMDB0034559 (Mesembryanthin)

Structure for HMDB0034559 (Mesembryanthin)

3D Structure for HMDB0034559 (Mesembryanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra