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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:23 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039898

Secondary Accession Numbers

HMDB39898

Metabolite Identification

Common Name

Gomphrenin II

Description

Gomphrenin II belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Gomphrenin II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gomphrenin II has been detected, but not quantified in, brassicas. This could make gomphrenin II a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241215102D          

 50 54  0  0  0  0            999 V2000
    0.2378    3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8791    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3839    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6891    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6053    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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END

HMDB0039898
     RDKit          3D
Gomphrenin II
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.9430   -0.6701    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    0.1516   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    1.4251   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    1.7159    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    2.9449    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0777    3.1389    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    4.2761    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    5.2341    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4286    6.4173    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    5.0728   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427    3.9111   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -0.1749   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -1.1840   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.6798   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.7095   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.3101    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.4823   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -2.9143   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.2336   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -2.7111   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -3.9366   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -4.6299   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -4.1202   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -4.8688   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -4.1740   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523   -3.3755    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.3670    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785   -3.2966    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654   -3.4322   -1.0630 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4588   -2.2132   -0.1772 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6520   -0.9508   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -0.3706    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    0.9680    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307    1.4908    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472    2.7875    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566    3.3897    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1014    4.6093    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381    2.6283    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    3.5851   -0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    3.2600   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    3.8616    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    4.5245    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    3.6910    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    1.7789   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.5258    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.2663    2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -2.5319    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -3.7341    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.6955    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -4.0154   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.1067   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    0.9488    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    2.3985    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    4.4159    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1253    6.5293    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    5.8521   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    3.8150   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -0.9667   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.1015   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.2912   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -0.6286    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -1.2909    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -5.5787   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -5.7373   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0148   -5.2213   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -4.0399    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.2421   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -0.9765    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552    0.8600    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9440    1.7900    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853    4.4898   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    3.7694   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    4.2454    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    1.5710    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.5292   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.7509    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -0.2626    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -2.2367    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -3.7821    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.7900    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -4.5434   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
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 22 23  2  0
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 33 34  1  0
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 41 42  2  0
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 40 44  1  0
 16 45  1  0
 45 46  1  0
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 47 49  1  0
 49 50  1  0
 11  5  1  0
 49 14  1  0
 23 18  1  0
 44 33  1  0
 30 20  1  0
  3 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 16 61  1  0
 19 62  1  0
 22 63  1  0
 24 64  1  0
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 31 68  1  0
 32 69  1  0
 34 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 43 74  1  0
 44 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 50 82  1  0
M  CHG  2  29  -1  30   1
M  END


  Mrv0541 02241215102D          

 50 54  0  0  0  0            999 V2000
    0.2378    3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8791    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
HMDB0039898

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)

> <INCHI_KEY>
DZZRFXSVXQHJLV-UHFFFAOYSA-N

> <FORMULA>
C33H32N2O15

> <MOLECULAR_WEIGHT>
696.6116

> <EXACT_MASS>
696.180268364

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6319952040732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-2.6483370681384124

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1297242901017777

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4551562621516734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678967041582122

> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995

> <JCHEM_REFRACTIVITY>
191.25439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039898
     RDKit          3D
Gomphrenin II
 82 86  0  0  0  0  0  0  0  0999 V2000
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 50 82  1  0
M  CHG  2  29  -1  30   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.444   5.686   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.778   4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.102   5.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.459   4.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.909   5.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.791   4.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.330   4.037   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.108   2.695   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       9.108   5.361   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.487   2.669   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.778   3.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.086   2.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.459   3.321   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.865   2.821   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       6.317   1.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.817   1.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.330  -0.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -0.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.332  -2.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.843  -2.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.851  -1.330   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.309  -1.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.817  -3.070   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.323  -3.362   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       7.309  -5.686   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.791  -4.232   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.290  -3.939   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.346  -3.939   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.487   1.130   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.819   0.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.819  -1.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.487  -1.943   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.847  -1.174   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.847   0.363   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.487  -3.483   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.181  -1.943   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.515  -1.174   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.153  -1.943   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.153   1.130   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.846  -1.943   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.180  -1.174   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.846  -3.483   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.514  -1.943   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.849  -1.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.849   0.363   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.183   1.130   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.517   0.363   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.517  -1.174   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.183  -1.943   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.851   1.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   29                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   19   23                                                       
CONECT   25   26                                                            
CONECT   26   23   25   27                                                  
CONECT   27   26                                                            
CONECT   28   20                                                            
CONECT   29   10   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   36                                                  
CONECT   34   29   33                                                       
CONECT   35   32                                                            
CONECT   36   33   37                                                       
CONECT   37   36   40                                                       
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40   43                                                       
CONECT   42   40                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0039898
HETATM    1  O1  UNL     1       5.943  -0.670   0.305  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.702   0.152  -0.582  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.421   1.425  -0.696  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.367   1.716   0.181  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.118   2.945   0.134  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.078   3.139   1.104  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.844   4.276   1.121  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.666   5.234   0.176  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.429   6.417   0.154  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.722   5.073  -0.799  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.943   3.911  -0.812  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.740  -0.175  -1.453  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.902  -1.184  -1.683  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.873  -1.680  -0.755  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.966  -0.710  -0.340  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.992  -1.310   0.453  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.581  -2.482  -0.155  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.690  -2.914  -0.429  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.845  -2.234  -0.102  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.101  -2.711  -0.402  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.255  -3.937  -1.067  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.114  -4.630  -1.401  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.852  -4.120  -1.084  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.254  -4.869  -1.449  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.736  -4.174  -1.249  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.252  -3.376   0.012  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.671  -3.367   0.068  1.00  0.00           C  
HETATM   28  O7  UNL     1      -7.278  -3.297   1.186  1.00  0.00           O  
HETATM   29  O8  UNL     1      -7.465  -3.432  -1.063  1.00  0.00           O1-
HETATM   30  N1  UNL     1      -4.459  -2.213  -0.177  1.00  0.00           N1+
HETATM   31  C22 UNL     1      -4.652  -0.951  -0.179  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.937  -0.371   0.026  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.105   0.968   0.035  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.431   1.491   0.246  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.647   2.788   0.054  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.957   3.390   0.247  1.00  0.00           C  
HETATM   37  O9  UNL     1      -9.101   4.609   0.052  1.00  0.00           O  
HETATM   38  O10 UNL     1     -10.038   2.628   0.642  1.00  0.00           O  
HETATM   39  N2  UNL     1      -6.546   3.585  -0.350  1.00  0.00           N  
HETATM   40  C28 UNL     1      -5.171   3.260  -0.166  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.696   3.862   1.095  1.00  0.00           C  
HETATM   42  O11 UNL     1      -5.475   4.525   1.802  1.00  0.00           O  
HETATM   43  O12 UNL     1      -3.386   3.691   1.493  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.902   1.779  -0.171  1.00  0.00           C  
HETATM   45  C31 UNL     1       1.712  -1.526   1.793  1.00  0.00           C  
HETATM   46  O13 UNL     1       2.283  -0.266   2.096  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.784  -2.532   1.630  1.00  0.00           C  
HETATM   48  O14 UNL     1       2.309  -3.734   2.192  1.00  0.00           O  
HETATM   49  C33 UNL     1       3.296  -2.695   0.228  1.00  0.00           C  
HETATM   50  O15 UNL     1       2.891  -4.015  -0.132  1.00  0.00           O  
HETATM   51  H1  UNL     1       6.180   2.107  -1.477  1.00  0.00           H  
HETATM   52  H2  UNL     1       7.536   0.949   0.942  1.00  0.00           H  
HETATM   53  H3  UNL     1       9.234   2.399   1.859  1.00  0.00           H  
HETATM   54  H4  UNL     1      10.587   4.416   1.880  1.00  0.00           H  
HETATM   55  H5  UNL     1      11.125   6.529   0.880  1.00  0.00           H  
HETATM   56  H6  UNL     1       8.578   5.852  -1.564  1.00  0.00           H  
HETATM   57  H7  UNL     1       7.217   3.815  -1.585  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.397  -0.967  -2.688  1.00  0.00           H  
HETATM   59  H9  UNL     1       4.523  -2.102  -1.968  1.00  0.00           H  
HETATM   60  H10 UNL     1       2.175  -2.291  -1.462  1.00  0.00           H  
HETATM   61  H11 UNL     1       0.148  -0.629   0.686  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.730  -1.291   0.411  1.00  0.00           H  
HETATM   63  H13 UNL     1      -2.200  -5.579  -1.911  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.183  -5.737  -1.920  1.00  0.00           H  
HETATM   65  H15 UNL     1      -5.056  -3.622  -2.132  1.00  0.00           H  
HETATM   66  H16 UNL     1      -5.015  -5.221  -1.174  1.00  0.00           H  
HETATM   67  H17 UNL     1      -4.779  -4.040   0.832  1.00  0.00           H  
HETATM   68  H18 UNL     1      -3.813  -0.242  -0.338  1.00  0.00           H  
HETATM   69  H19 UNL     1      -6.809  -0.977   0.169  1.00  0.00           H  
HETATM   70  H20 UNL     1      -8.255   0.860   0.557  1.00  0.00           H  
HETATM   71  H21 UNL     1      -9.944   1.790   1.215  1.00  0.00           H  
HETATM   72  H22 UNL     1      -6.785   4.490  -0.825  1.00  0.00           H  
HETATM   73  H23 UNL     1      -4.587   3.769  -0.988  1.00  0.00           H  
HETATM   74  H24 UNL     1      -2.680   4.245   1.002  1.00  0.00           H  
HETATM   75  H25 UNL     1      -4.095   1.571   0.592  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.434   1.529  -1.147  1.00  0.00           H  
HETATM   77  H27 UNL     1       1.017  -1.751   2.602  1.00  0.00           H  
HETATM   78  H28 UNL     1       3.218  -0.263   1.735  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.650  -2.237   2.275  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.333  -3.782   2.004  1.00  0.00           H  
HETATM   81  H31 UNL     1       4.402  -2.790   0.219  1.00  0.00           H  
HETATM   82  H32 UNL     1       3.627  -4.543  -0.510  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   51
CONECT    4    5   52
CONECT    5    6    6   11
CONECT    6    7   53
CONECT    7    8    8   54
CONECT    8    9   10
CONECT    9   55
CONECT   10   11   11   56
CONECT   11   57
CONECT   12   13
CONECT   13   14   58   59
CONECT   14   15   49   60
CONECT   15   16
CONECT   16   17   45   61
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   62
CONECT   20   21   21   30
CONECT   21   22   25
CONECT   22   23   23   63
CONECT   23   24
CONECT   24   64
CONECT   25   26   65   66
CONECT   26   27   30   67
CONECT   27   28   28   29
CONECT   30   31   31
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34   44
CONECT   34   35   35   70
CONECT   35   36   39
CONECT   36   37   37   38
CONECT   38   71
CONECT   39   40   72
CONECT   40   41   44   73
CONECT   41   42   42   43
CONECT   43   74
CONECT   44   75   76
CONECT   45   46   47   77
CONECT   46   78
CONECT   47   48   49   79
CONECT   48   80
CONECT   49   50   81
CONECT   50   82
END

HMDB0039898
     RDKit          3D
Gomphrenin II
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.9430   -0.6701    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    0.1516   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    1.4251   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    1.7159    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    2.9449    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0777    3.1389    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    4.2761    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    5.2341    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4286    6.4173    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    5.0728   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427    3.9111   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -0.1749   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -1.1840   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.6798   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -0.7095   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.3101    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.4823   -0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -2.9143   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.2336   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -2.7111   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -3.9366   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -4.6299   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -4.1202   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -4.8688   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -4.1740   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2523   -3.3755    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -3.3670    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2785   -3.2966    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654   -3.4322   -1.0630 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4588   -2.2132   -0.1772 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6520   -0.9508   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370   -0.3706    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    0.9680    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4307    1.4908    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472    2.7875    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566    3.3897    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1014    4.6093    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381    2.6283    0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    3.5851   -0.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    3.2600   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    3.8616    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    4.5245    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    3.6910    1.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    1.7789   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -1.5258    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.2663    2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -2.5319    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -3.7341    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.6955    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -4.0154   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.1067   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357    0.9488    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    2.3985    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    4.4159    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1253    6.5293    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    5.8521   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    3.8150   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -0.9667   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -2.1015   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.2912   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -0.6286    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -1.2909    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -5.5787   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -5.7373   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -3.6215   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -5.2213   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -4.0399    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.2421   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -0.9765    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552    0.8600    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9440    1.7900    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853    4.4898   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867    3.7694   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    4.2454    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    1.5710    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.5292   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.7509    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -0.2626    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -2.2367    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -3.7821    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.7900    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -4.5434   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 16 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 11  5  1  0
 49 14  1  0
 23 18  1  0
 44 33  1  0
 30 20  1  0
  3 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 16 61  1  0
 19 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 43 74  1  0
 44 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
 47 79  1  0
 48 80  1  0
 49 81  1  0
 50 82  1  0
M  CHG  2  29  -1  30   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,5-Dibromo-1,2,4-trimethyl-1,2,4,3,5-triazadiborolidine	HMDB

Chemical Formula

C₃₃H₃₂N₂O₁₅

Average Molecular Weight

696.6116

Monoisotopic Molecular Weight

696.180268364

IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

CAS Registry Number

143022-02-0

SMILES

OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O

InChI Identifier

InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)

InChI Key

DZZRFXSVXQHJLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Indolecarboxylic acid
Cinnamic acid ester
Indolecarboxylic acid derivative
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenoxide
Fatty acid ester
Tetrahydropyridine
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Hydropyridine
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Shiff base
Carboxylic acid ester
Amino acid or derivatives
Secondary alcohol
Amino acid
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Azacycle
Secondary aliphatic amine
Enamine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Secondary amine
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic zwitterion
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB39898)
Extracellular (HMDB: HMDB39898)

Route of exposure

Enteral

Ingestion (HMDB: HMDB39898)

Source

Exogenous

Food

Food (HMDB: HMDB39898)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB39898)

Not Available

Nutrient (HMDB: HMDB39898)

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	0.046 g/L	ALOGPS
logP	1.3	ALOGPS
logP	-2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	275.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.25 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	5	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]+	235.945	30932474
DeepCCS	[M-H]-	234.017	30932474
DeepCCS	[M-2H]-	267.862	30932474
DeepCCS	[M+Na]+	242.813	30932474
AllCCS	[M+H]+	243.2	32859911
AllCCS	[M+H-H2O]+	242.8	32859911
AllCCS	[M+NH4]+	243.5	32859911
AllCCS	[M+Na]+	243.6	32859911
AllCCS	[M-H]-	231.3	32859911
AllCCS	[M+Na-2H]-	234.2	32859911
AllCCS	[M+HCOO]-	237.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gomphrenin II	OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O	8670.1	Standard polar	33892256
Gomphrenin II	OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O	3877.4	Standard non polar	33892256
Gomphrenin II	OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O	6724.7	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 - Gomphrenin II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gomphrenin II GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Gomphrenin II 10V, Positive-QTOF	splash10-0002-0000009300-8912c05c6cef4b431399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 20V, Positive-QTOF	splash10-0a4i-0000009500-c965b316ced1224c2bfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 40V, Positive-QTOF	splash10-052r-2504439300-452e51db8711fa679eb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 10V, Negative-QTOF	splash10-0002-0000009100-256586f46b06264e0506	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 20V, Negative-QTOF	splash10-0002-1100019300-e3332cbb9d723f1e005d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 40V, Negative-QTOF	splash10-0a4l-9101102000-42c907d7b360f84e4710	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 10V, Positive-QTOF	splash10-0002-0903008000-14a747bfe8cd69decfd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 20V, Positive-QTOF	splash10-0f72-0307149000-6b5fecd657901cc9f61b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 40V, Positive-QTOF	splash10-014j-0901001000-30349f77c09f1dc7611a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 10V, Negative-QTOF	splash10-0udi-0101009000-16f41cce27b733e7189a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 20V, Negative-QTOF	splash10-014j-0713539000-c0631d3cf3b097aa4821	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gomphrenin II 40V, Negative-QTOF	splash10-014i-0901001000-2a5feb1bb0a0f21f43d6	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019558

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

74029719

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 Gomphrenin II (HMDB0039898)

MOL for HMDB0039898 (Gomphrenin II)

3D MOL for HMDB0039898 (Gomphrenin II)

3D SDF for HMDB0039898 (Gomphrenin II)

3D-SDF for HMDB0039898 (Gomphrenin II)

PDB for HMDB0039898 (Gomphrenin II)

3D PDB for HMDB0039898 (Gomphrenin II)

SMILES for HMDB0039898 (Gomphrenin II)

INCHI for HMDB0039898 (Gomphrenin II)

Structure for HMDB0039898 (Gomphrenin II)

3D Structure for HMDB0039898 (Gomphrenin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra