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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:02:54 UTC

Update Date

2021-09-24 09:02:55 UTC

HMDB ID

HMDB0304341

Secondary Accession Numbers

None

Metabolite Identification

Common Name

divinylchlorophyllide a

Description

Divinylchlorophyllide a is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Divinylchlorophyllide a can be found in a number of food items such as wild rice, pecan nut, vaccinium (blueberry, cranberry, huckleberry), and black-eyed pea, which makes divinylchlorophyllide a a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652303082006192D          

 45 51  0  0  0  0            999 V2000
    4.5617   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.9463    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -1.1731    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.0531    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  2  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 44 42  1  4  0  0  0
 30 44  2  0  0  0  0
  6 33  1  0  0  0  0
 31 45  1  0  0  0  0
 27 45  1  0  0  0  0
 19 45  2  0  0  0  0
M  CHG  2  16  -1  20  -1
M  END

HMDB0304341
     RDKit          3D
divinylchlorophyllide a
 75 81  0  0  0  0  0  0  0  0999 V2000
   -5.7323    3.5115    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.2186    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    1.1700    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.1348    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7411    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.8406   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -2.1491   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.5824   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -3.9379   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -5.0260   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -6.2581   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.9730   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -5.1984   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.6716    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.8530    0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.1356    0.7146 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.8454    1.7995   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    2.5841   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    3.7101   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.8861   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.5447   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.3547   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    2.1349   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.9147    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    0.0303    1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -1.2290    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.3088    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.9371   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -2.0510   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.2004    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -0.0179    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.6270    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -1.9603    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.1278    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -3.0591    1.9757 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4255    3.2720   -0.6495 C   0  0  0  0  0  3  0  0  0  0  0  0
    3.7865    3.6644   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    4.7234   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    2.9620    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    3.4153    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    4.2128   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    5.3227   -1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.4312   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    1.2673   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1078   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    4.1561    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    3.9808    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.8937    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093   -0.7938    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.2131    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -1.7786    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -2.8113   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -4.7738   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -7.0581   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -6.5795    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -5.7252    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -4.7793   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -5.7855   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    4.9531   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    4.8185   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    5.8421   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -3.1180    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.4106   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -2.4203   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -1.7207   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -2.9668   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.7616   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.9754    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.5628    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.6271    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.1146    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    4.4987    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    2.8040    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    3.2628   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    3.1730   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 18 43  2  0
 43 44  1  0
 44 45  2  0
 44  3  1  0
 45  6  1  0
 15  8  1  0
 22 17  1  0
 30 24  1  0
 27 14  1  0
 41 21  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
M  CHG  2  35  -1  36  -1
M  END


  Mrv1652303082006192D          

 45 51  0  0  0  0            999 V2000
    4.5617   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.9463    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -1.1731    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.0531    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  2  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 44 42  1  4  0  0  0
 30 44  2  0  0  0  0
  6 33  1  0  0  0  0
 31 45  1  0  0  0  0
 27 45  1  0  0  0  0
 19 45  2  0  0  0  0
M  CHG  2  16  -1  20  -1
M  END
> <DATABASE_ID>
HMDB0304341

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)[C-]1C(=O)C2=C(C)C3=CC4=NC(=CC5=C(C=C)C(C)=C6C=C7N=C(C(CCC([O-])=O)C7C)C1=C2N3[Mg]N56)C(C)=C4C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3

> <INCHI_KEY>
UNSKJTNUDHVNJT-UHFFFAOYSA-K

> <FORMULA>
C35H30MgN4O5

> <MOLECULAR_WEIGHT>
610.954

> <EXACT_MASS>
610.20775894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
68.05028837985829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-carboxyethyl)-14,19-diethenyl-5-(methoxycarbonyl)-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.596473833218498

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.116201277557408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512334946386694

> <JCHEM_PKA_STRONGEST_BASIC>
7.04722533390563

> <JCHEM_POLAR_SURFACE_AREA>
119.14

> <JCHEM_REFRACTIVITY>
178.446

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-carboxyethyl)-14,19-diethenyl-5-(methoxycarbonyl)-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304341
     RDKit          3D
divinylchlorophyllide a
 75 81  0  0  0  0  0  0  0  0999 V2000
   -5.7323    3.5115    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.2186    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    1.1700    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.1348    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7411    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.8406   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -2.1491   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.5824   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -3.9379   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -5.0260   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -6.2581   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.9730   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -5.1984   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.6716    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.8530    0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.1356    0.7146 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.8454    1.7995   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    2.5841   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    3.7101   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.8861   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.5447   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.3547   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    2.1349   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.9147    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    0.0303    1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -1.2290    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.3088    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.9371   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -2.0510   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.2004    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -0.0179    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.6270    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -1.9603    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.1278    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -3.0591    1.9757 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4255    3.2720   -0.6495 C   0  0  0  0  0  3  0  0  0  0  0  0
    3.7865    3.6644   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    4.7234   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    2.9620    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    3.4153    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    4.2128   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    5.3227   -1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.4312   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    1.2673   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1078   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    4.1561    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    3.9808    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.8937    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093   -0.7938    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.2131    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -1.7786    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -2.8113   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -4.7738   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -7.0581   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -6.5795    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -5.7252    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -4.7793   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -5.7855   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    4.9531   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    4.8185   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    5.8421   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -3.1180    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.4106   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -2.4203   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -1.7207   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -2.9668   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.7616   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.9754    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.5628    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.6271    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.1146    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    4.4987    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    2.8040    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    3.2628   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    3.1730   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 18 43  2  0
 43 44  1  0
 44 45  2  0
 44  3  1  0
 45  6  1  0
 15  8  1  0
 22 17  1  0
 30 24  1  0
 27 14  1  0
 41 21  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
M  CHG  2  35  -1  36  -1
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       8.515  -0.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.069  -0.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.489  -0.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.030  -2.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.966  -3.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.490  -2.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.134  -3.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.657  -3.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.639  -2.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.333  -2.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.831  -1.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.941  -0.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.113   0.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.571   0.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.702  -0.915   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.640   1.766   0.000  0.00  0.00           O-1
HETATM   17  C   UNK     0      -1.721  -3.228   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.802  -4.463   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.193  -1.872   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.700  -2.190   0.000  0.00  0.00           C-1
HETATM   21  C   UNK     0      -5.402  -3.673   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.913  -4.255   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.502  -5.730   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.707  -5.111   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.468  -0.855   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.005  -0.417   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.436   0.288   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.273   1.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.399   2.954   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.766   2.137   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.998   0.802   0.000  0.00  0.00           N+0
HETATM   32 Mg   UNK     0       0.499   0.099   0.000  0.00  0.00          Mg+0
HETATM   33  N   UNK     0       2.997  -0.604   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.233   0.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.797   1.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.325   3.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.307   4.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.527   5.740   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.837   5.147   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.402   6.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.060   8.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.053   3.891   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.866   2.656   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.531   3.456   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.030  -0.341   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17    8                                                       
CONECT   19   17   20   45                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   45                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   44                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34    6                                                  
CONECT   34   33    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42   36                                                       
CONECT   44   42   30                                                       
CONECT   45   31   27   19                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

COMPND    HMDB0304341
HETATM    1  C1  UNL     1      -5.732   3.511   0.820  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.861   2.219   0.951  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.023   1.170   0.399  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.256  -0.135   0.625  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.362  -0.741   1.450  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.221  -0.841  -0.101  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.890  -2.149  -0.169  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.496  -2.582  -0.091  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.111  -3.938  -0.319  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.991  -5.026  -0.719  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.728  -6.258  -0.397  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.766  -3.973  -0.121  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.104  -5.198  -0.272  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.327  -2.672   0.221  1.00  0.00           C  
HETATM   15  N1  UNL     1      -1.416  -1.853   0.227  1.00  0.00           N  
HETATM   16 MG1  UNL     1      -1.318   0.136   0.715  1.00  0.00          MG  
HETATM   17  N2  UNL     1      -0.845   1.799  -0.348  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.809   2.584  -0.897  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.143   3.710  -1.425  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.707   4.886  -2.140  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.178   3.545  -1.167  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.345   2.355  -0.504  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.578   2.135  -0.211  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.146   0.915   0.317  1.00  0.00           C  
HETATM   25  N3  UNL     1       1.602   0.030   1.060  1.00  0.00           N  
HETATM   26  C22 UNL     1       1.734  -1.229   0.344  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.044  -2.309   0.527  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.882  -0.937  -0.600  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.645  -2.051  -1.088  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.530   0.200   0.147  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.933  -0.018   1.554  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.244  -0.627   1.865  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.563  -1.960   1.418  1.00  0.00           C  
HETATM   34  O1  UNL     1       6.441  -2.128   0.509  1.00  0.00           O  
HETATM   35  O2  UNL     1       4.916  -3.059   1.976  1.00  0.00           O1-
HETATM   36  C30 UNL     1       2.425   3.272  -0.649  1.00  0.00           C1-
HETATM   37  C31 UNL     1       3.786   3.664  -0.460  1.00  0.00           C  
HETATM   38  O3  UNL     1       4.260   4.723  -1.042  1.00  0.00           O  
HETATM   39  O4  UNL     1       4.661   2.962   0.343  1.00  0.00           O  
HETATM   40  C32 UNL     1       5.998   3.415   0.492  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.476   4.213  -1.299  1.00  0.00           C  
HETATM   42  O5  UNL     1       1.711   5.323  -1.839  1.00  0.00           O  
HETATM   43  C34 UNL     1      -3.102   2.431  -0.962  1.00  0.00           C  
HETATM   44  C35 UNL     1      -3.854   1.267  -0.458  1.00  0.00           C  
HETATM   45  N4  UNL     1      -3.436   0.108  -0.725  1.00  0.00           N  
HETATM   46  H1  UNL     1      -6.482   4.156   1.322  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.946   3.981   0.273  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.731   1.894   1.562  1.00  0.00           H  
HETATM   49  H4  UNL     1      -7.309  -0.794   0.897  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.445  -0.213   2.420  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.045  -1.779   1.682  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.727  -2.811  -0.267  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.898  -4.774  -1.314  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.409  -7.058  -0.715  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.897  -6.580   0.179  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.206  -5.725   0.684  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.121  -4.779  -0.521  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.175  -5.786  -1.145  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.806   4.953  -1.965  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.523   4.819  -3.245  1.00  0.00           H  
HETATM   61  H16 UNL     1      -1.279   5.842  -1.814  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.691  -3.118   1.024  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.420  -0.411  -1.503  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.186  -2.420  -2.057  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.656  -1.721  -1.404  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.750  -2.967  -0.485  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.195   0.762  -0.484  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.921   0.975   2.136  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.094  -0.563   2.132  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.438  -0.627   2.996  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.054   0.115   1.528  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.954   4.499   0.736  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.455   2.804   1.299  1.00  0.00           H  
HETATM   74  H29 UNL     1       6.496   3.263  -0.490  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.768   3.173  -1.410  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    4   44
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7    7   45
CONECT    7    8   52
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11   11   53
CONECT   11   54   55
CONECT   12   13   14   14
CONECT   13   56   57   58
CONECT   14   15   27
CONECT   15   16
CONECT   16   17
CONECT   17   18   22
CONECT   18   19   43   43
CONECT   19   20   21   21
CONECT   20   59   60   61
CONECT   21   22   41
CONECT   22   23   23
CONECT   23   24   36
CONECT   24   25   25   30
CONECT   25   26
CONECT   26   27   27   28
CONECT   27   62
CONECT   28   29   30   63
CONECT   29   64   65   66
CONECT   30   31   67
CONECT   31   32   68   69
CONECT   32   33   70   71
CONECT   33   34   34   35
CONECT   36   37   41
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   72   73   74
CONECT   41   42   42
CONECT   43   44   75
CONECT   44   45   45
END

HMDB0304341
     RDKit          3D
divinylchlorophyllide a
 75 81  0  0  0  0  0  0  0  0999 V2000
   -5.7323    3.5115    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    2.2186    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    1.1700    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.1348    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7411    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.8406   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -2.1491   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -2.5824   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -3.9379   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -5.0260   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -6.2581   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -3.9730   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -5.1984   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.6716    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.8530    0.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    0.1356    0.7146 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.8454    1.7995   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    2.5841   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    3.7101   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.8861   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    3.5447   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.3547   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    2.1349   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.9147    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    0.0303    1.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -1.2290    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.3088    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.9371   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -2.0510   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.2004    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -0.0179    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.6270    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -1.9603    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -2.1278    0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -3.0591    1.9757 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4255    3.2720   -0.6495 C   0  0  0  0  0  3  0  0  0  0  0  0
    3.7865    3.6644   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    4.7234   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    2.9620    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    3.4153    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    4.2128   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    5.3227   -1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    2.4312   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    1.2673   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    0.1078   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    4.1561    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    3.9808    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    1.8937    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093   -0.7938    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4449   -0.2131    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0449   -1.7786    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -2.8113   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -4.7738   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -7.0581   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -6.5795    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -5.7252    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -4.7793   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -5.7855   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    4.9531   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229    4.8185   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    5.8421   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -3.1180    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.4106   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -2.4203   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -1.7207   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -2.9668   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    0.7616   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.9754    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.5628    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -0.6271    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.1146    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    4.4987    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545    2.8040    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960    3.2628   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    3.1730   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 23 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 41 42  2  0
 18 43  2  0
 43 44  1  0
 44 45  2  0
 44  3  1  0
 45  6  1  0
 15  8  1  0
 22 17  1  0
 30 24  1  0
 27 14  1  0
 41 21  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
M  CHG  2  35  -1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀MgN₄O₅

Average Molecular Weight

610.954

Monoisotopic Molecular Weight

610.20775894

IUPAC Name

8-(2-carboxyethyl)-14,19-diethenyl-5-(methoxycarbonyl)-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaen-5-ide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C-]1C(=O)C2=C(C)C3=CC4=NC(=CC5=C(C=C)C(C)=C6C=C7N=C(C(CCC([O-])=O)C7C)C1=C2N3[Mg]N56)C(C)=C4C=C

InChI Identifier

InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3

InChI Key

UNSKJTNUDHVNJT-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Substituents

Metallotetrapyrrole skeleton
Aryl ketone
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Pyrroline
Heteroaromatic compound
Methyl ester
Vinylogous amide
Carboxylic acid ester
Ketimine
Ketone
Organic metal salt
Carboxylic acid
Carboxylic acid derivative
Metalloheterocycle
Azacycle
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Imine
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.93	ALOGPS
logP	4.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	119.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.45 m³·mol⁻¹	ChemAxon
Polarizability	68.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	239.58	32859911
AllCCS	[M+H-H2O]+	238.164	32859911
AllCCS	[M+Na]+	241.227	32859911
AllCCS	[M+NH4]+	240.863	32859911
AllCCS	[M-H]-	235.791	32859911
AllCCS	[M+Na-2H]-	237.428	32859911
AllCCS	[M+HCOO]-	239.381	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

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

FDB030834

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

Not Available

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

Not Available

Showing metabocard for divinylchlorophyllide a (HMDB0304341)

MOL for HMDB0304341 (divinylchlorophyllide a)

3D MOL for HMDB0304341 (divinylchlorophyllide a)

3D SDF for HMDB0304341 (divinylchlorophyllide a)

3D-SDF for HMDB0304341 (divinylchlorophyllide a)

PDB for HMDB0304341 (divinylchlorophyllide a)

3D PDB for HMDB0304341 (divinylchlorophyllide a)

SMILES for HMDB0304341 (divinylchlorophyllide a)

INCHI for HMDB0304341 (divinylchlorophyllide a)

Structure for HMDB0304341 (divinylchlorophyllide a)

3D Structure for HMDB0304341 (divinylchlorophyllide a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices