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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:39:20 UTC

Update Date

2021-09-24 08:39:20 UTC

HMDB ID

HMDB0304289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

chlorophyllide b

Description

Chlorophyllide b is a member of the class of compounds known as metallotetrapyrroles. Metallotetrapyrroles are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Chlorophyllide b is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Chlorophyllide b can be found in a number of food items such as cardoon, peach (variety), lime, and loquat, which makes chlorophyllide b a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131514132D          

 46 50  0  0  0  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    7.2094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    8.0289    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 13  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 29 17  2  0  0  0  0
 31 30  1  0  0  0  0
 32 20  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 23  2  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  0  0  0  0
 39 33  2  0  0  0  0
 40 14  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 35  1  0  0  0  0
M  CHG  3  36  -1  40  -1  46   2
M  END

HMDB0304289
     RDKit          3D
chlorophyllide b
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5837    2.3944    3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    3.1216    3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.8585    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.3586    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    4.2636    3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.8825    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    2.1208    0.3223 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.9660    2.0975    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4122    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.1701    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.7547    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.8642   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -1.6302   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -2.5570   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.9601   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.3209   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.3154   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -0.2421   -2.6392 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4296   -3.0486   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0296   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -1.7757   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -2.0210   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -3.4092    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -4.0569    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -5.4811    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -3.5156    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -4.5268    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -2.2371    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.8237    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.6972    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.5815    2.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.1801    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.2596   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.0388   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.7831   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.0380   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    3.0756    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.0465   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    3.3883   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.0427   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.4378   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    1.3481   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.5611   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -0.6671   -2.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    1.0870   -3.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    5.1688    2.6859    4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.4919    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    4.0246    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    4.5713    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    5.1825    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    3.7197    4.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.8445    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -3.5072   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -2.7669   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.5532   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.0362   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9378   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    1.2935   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -4.0508   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -5.8231    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -5.6334    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.0750    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.4505   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.7366    4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.0400    4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3766    3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.1083    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.5858   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    4.1748   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.6408   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    3.5423   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    1.4966    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -0.2990   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.1772   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    1.7738   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    2.2440   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    1.8808   -3.9268 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  8  3  1  0
 16 10  1  0
 24 20  1  0
 40 34  1  0
 37  6  2  0
 33 22  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  9 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 28 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  0
M  CHG  3   7  -1  18  -1  46   2
M  END


  Mrv1533007131514132D          

 46 50  0  0  0  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    7.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    7.2094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    8.0289    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 13  2  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 29 17  2  0  0  0  0
 31 30  1  0  0  0  0
 32 20  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 23  2  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  0  0  0  0
 39 33  2  0  0  0  0
 40 14  1  0  0  0  0
 41 28  2  0  0  0  0
 42 28  1  0  0  0  0
 43 34  2  0  0  0  0
 44 35  2  0  0  0  0
 45  6  1  0  0  0  0
 45 35  1  0  0  0  0
M  CHG  3  36  -1  40  -1  46   2
M  END
> <DATABASE_ID>
HMDB0304289

> <DATABASE_NAME>
hmdb

> <SMILES>
[Mg++].CCC1=C2\C=C3/N=C4/C(/C(C(=O)OC)C(=O)C4=C3C)=C3/N=C(/C=C4\[N-]/C(=C\C(=N2)\C\1=C\[O-])C(C=C)=C4C)C(C)C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2

> <INCHI_KEY>
QPDWBRHRBKXUNS-UHFFFAOYSA-L

> <FORMULA>
C35H32MgN4O6

> <MOLECULAR_WEIGHT>
628.968

> <EXACT_MASS>
628.21722647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
67.58486821924522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion 22-(2-carboxyethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-17,21,26-trimethyl-12-(oxidomethylidene)-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18,20(23)-decaen-24-ide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
-4.488291653821107

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-2.886304480807527

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.944677071105279

> <JCHEM_PKA_STRONGEST_BASIC>
15.428910300790454

> <JCHEM_POLAR_SURFACE_AREA>
150.04

> <JCHEM_REFRACTIVITY>
186.79049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion 22-(2-carboxyethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-17,21,26-trimethyl-12-(oxidomethylidene)-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18,20(23)-decaen-24-ide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304289
     RDKit          3D
chlorophyllide b
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5837    2.3944    3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    3.1216    3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.8585    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.3586    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    4.2636    3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.8825    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    2.1208    0.3223 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.9660    2.0975    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4122    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.1701    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.7547    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.8642   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -1.6302   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -2.5570   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.9601   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.3209   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.3154   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -0.2421   -2.6392 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4296   -3.0486   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0296   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -1.7757   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -2.0210   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -3.4092    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -4.0569    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -5.4811    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -3.5156    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -4.5268    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -2.2371    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.8237    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.6972    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.5815    2.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.1801    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.2596   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.0388   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.7831   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.0380   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    3.0756    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.0465   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    3.3883   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.0427   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.4378   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    1.3481   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.5611   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -0.6671   -2.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    1.0870   -3.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    5.1688    2.6859    4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.4919    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    4.0246    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    4.5713    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    5.1825    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    3.7197    4.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.8445    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -3.5072   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -2.7669   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.5532   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.0362   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9378   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    1.2935   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -4.0508   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -5.8231    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -5.6334    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.0750    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.4505   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.7366    4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.0400    4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3766    3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.1083    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.5858   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    4.1748   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.6408   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    3.5423   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    1.4966    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -0.2990   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.1772   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    1.7738   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    2.2440   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    1.8808   -3.9268 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  8  3  1  0
 16 10  1  0
 24 20  1  0
 40 34  1  0
 37  6  2  0
 33 22  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  9 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 28 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  0
M  CHG  3   7  -1  18  -1  46   2
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      16.488   5.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.218  13.229   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.334   3.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   4.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.968   9.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.895   1.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.332   6.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.728  12.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.060   5.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.078   6.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.518   2.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.853   9.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.182   8.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.927  11.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.414   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.023   3.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.111   8.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.873   5.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.221  11.467   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.553   4.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.691  11.008   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.874   4.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.041   2.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.618   8.457   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.617   6.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.331  10.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.709   9.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.588   6.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.948   6.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.190   4.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.683   4.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.663   3.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.353   5.979   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.915   5.464   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.055   2.724   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.381   5.716   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0       9.250   8.976   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       7.582   1.856   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.386   7.122   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      11.748  13.458   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      10.507   5.425   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.605   7.817   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.384   5.628   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.958   1.476   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.523   2.565   0.000  0.00  0.00           O+0
HETATM   46 Mg   UNK     0      11.569  14.987   0.000  0.00  0.00          Mg+2
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   45                                                            
CONECT    7    1   18                                                       
CONECT    8    2   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   28                                                       
CONECT   11   22   23                                                       
CONECT   12   24   26                                                       
CONECT   13   25   27                                                       
CONECT   14   21   40                                                       
CONECT   15    3   18   22                                                  
CONECT   16    4   20   23                                                  
CONECT   17    5   24   29                                                  
CONECT   18    7   15   25                                                  
CONECT   19    8   21   26                                                  
CONECT   20    9   16   32                                                  
CONECT   21   14   19   27                                                  
CONECT   22   11   15   36                                                  
CONECT   23   11   16   38                                                  
CONECT   24   12   17   39                                                  
CONECT   25   13   18   36                                                  
CONECT   26   12   19   37                                                  
CONECT   27   13   21   37                                                  
CONECT   28   10   41   42                                                  
CONECT   29   17   33   34                                                  
CONECT   30   31   32   33                                                  
CONECT   31   30   34   35                                                  
CONECT   32   20   30   38                                                  
CONECT   33   29   30   39                                                  
CONECT   34   29   31   43                                                  
CONECT   35   31   44   45                                                  
CONECT   36   22   25                                                       
CONECT   37   26   27                                                       
CONECT   38   23   32                                                       
CONECT   39   24   33                                                       
CONECT   40   14                                                            
CONECT   41   28                                                            
CONECT   42   28                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45    6   35                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0304289
HETATM    1  C1  UNL     1       4.584   2.394   3.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.571   3.122   3.358  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.692   2.858   2.232  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.421   3.359   2.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.750   4.264   3.075  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.940   2.882   0.870  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.894   2.121   0.322  1.00  0.00           N1-
HETATM    8  C7  UNL     1       2.966   2.098   1.137  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.059   1.412   0.751  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.972   0.170   0.032  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.120  -0.755   0.245  1.00  0.00           N  
HETATM   12  C10 UNL     1       3.276  -1.864  -0.601  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.314  -1.630  -1.425  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.828  -2.557  -2.483  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.669  -1.960  -3.860  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.829  -0.321  -1.078  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.851   0.315  -1.618  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.568  -0.242  -2.639  1.00  0.00           O1-
HETATM   19  C16 UNL     1       2.430  -3.049  -0.533  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.142  -3.030  -0.249  1.00  0.00           C  
HETATM   21  N3  UNL     1       0.425  -1.776  -0.397  1.00  0.00           N  
HETATM   22  C18 UNL     1      -0.757  -2.021  -0.078  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.970  -3.409   0.307  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.214  -4.057   0.206  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.467  -5.481   0.495  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.358  -3.516   0.639  1.00  0.00           C  
HETATM   27  O2  UNL     1      -2.925  -4.527   1.107  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.051  -2.237   0.349  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.743  -1.824   1.580  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.976  -1.697   1.612  1.00  0.00           O  
HETATM   31  O4  UNL     1      -2.970  -1.582   2.692  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.484  -1.180   3.925  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.952  -1.260  -0.008  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.053   0.039  -0.216  1.00  0.00           C  
HETATM   35  N4  UNL     1      -0.850   0.783  -0.001  1.00  0.00           N  
HETATM   36  C28 UNL     1      -1.039   2.038  -0.334  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.244   3.076   0.251  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.168   2.046  -1.337  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.764   3.388  -1.532  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.062   1.043  -0.625  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.128   0.438  -1.452  1.00  0.00           C  
HETATM   42  C34 UNL     1      -5.204   1.348  -1.927  1.00  0.00           C  
HETATM   43  C35 UNL     1      -6.177   0.561  -2.728  1.00  0.00           C  
HETATM   44  O5  UNL     1      -5.973  -0.667  -2.875  1.00  0.00           O  
HETATM   45  O6  UNL     1      -7.296   1.087  -3.326  1.00  0.00           O  
HETATM   46 MG1  UNL     1       0.000   0.000   0.000  1.00  0.00          MG2+
HETATM   47  H1  UNL     1       5.169   2.686   4.594  1.00  0.00           H  
HETATM   48  H2  UNL     1       4.840   1.492   3.236  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.383   4.025   3.965  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.225   4.571   2.639  1.00  0.00           H  
HETATM   51  H5  UNL     1       1.354   5.182   3.234  1.00  0.00           H  
HETATM   52  H6  UNL     1       0.547   3.720   4.019  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.023   1.844   0.992  1.00  0.00           H  
HETATM   54  H8  UNL     1       4.294  -3.507  -2.407  1.00  0.00           H  
HETATM   55  H9  UNL     1       5.912  -2.767  -2.310  1.00  0.00           H  
HETATM   56  H10 UNL     1       3.912  -2.553  -4.461  1.00  0.00           H  
HETATM   57  H11 UNL     1       5.603  -2.036  -4.443  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.229  -0.938  -3.837  1.00  0.00           H  
HETATM   59  H13 UNL     1       6.113   1.293  -1.232  1.00  0.00           H  
HETATM   60  H14 UNL     1       2.850  -4.051  -0.725  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.421  -5.823   0.053  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.532  -5.633   1.593  1.00  0.00           H  
HETATM   63  H17 UNL     1      -0.388  -6.075   0.118  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.713  -2.450  -0.510  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.619  -0.737   4.494  1.00  0.00           H  
HETATM   66  H20 UNL     1      -3.885  -2.040   4.486  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.243  -0.377   3.840  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.628   4.108   0.195  1.00  0.00           H  
HETATM   69  H23 UNL     1      -1.812   1.586  -2.279  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.034   4.175  -1.212  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.948   3.641  -2.603  1.00  0.00           H  
HETATM   72  H26 UNL     1      -3.643   3.542  -0.873  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.530   1.497   0.276  1.00  0.00           H  
HETATM   74  H28 UNL     1      -4.663  -0.299  -0.774  1.00  0.00           H  
HETATM   75  H29 UNL     1      -3.696  -0.177  -2.276  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.811   1.774  -1.071  1.00  0.00           H  
HETATM   77  H31 UNL     1      -4.850   2.244  -2.475  1.00  0.00           H  
HETATM   78  H32 UNL     1      -7.331   1.881  -3.927  1.00  0.00           H  
CONECT    1    2    2   47   48
CONECT    2    3   49
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   50   51   52
CONECT    6    7   37   37
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   53
CONECT   10   11   11   16
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   16
CONECT   14   15   54   55
CONECT   15   56   57   58
CONECT   16   17   17
CONECT   17   18   59
CONECT   19   20   20   60
CONECT   20   21   24
CONECT   21   22   22
CONECT   22   23   33
CONECT   23   24   24   26
CONECT   24   25
CONECT   25   61   62   63
CONECT   26   27   27   28
CONECT   28   29   33   64
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   65   66   67
CONECT   33   34   34
CONECT   34   35   40
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   68
CONECT   38   39   40   69
CONECT   39   70   71   72
CONECT   40   41   73
CONECT   41   42   74   75
CONECT   42   43   76   77
CONECT   43   44   44   45
CONECT   45   78
END

HMDB0304289
     RDKit          3D
chlorophyllide b
 78 82  0  0  0  0  0  0  0  0999 V2000
    4.5837    2.3944    3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    3.1216    3.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    2.8585    2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.3586    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    4.2636    3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.8825    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    2.1208    0.3223 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.9660    2.0975    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4122    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.1701    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.7547    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.8642   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -1.6302   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -2.5570   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6691   -1.9601   -3.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.3209   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.3154   -1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -0.2421   -2.6392 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4296   -3.0486   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0296   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -1.7757   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -2.0210   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -3.4092    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -4.0569    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -5.4811    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -3.5156    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -4.5268    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -2.2371    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.8237    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -1.6972    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.5815    2.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.1801    3.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.2596   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.0388   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.7831   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    2.0380   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    3.0756    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.0465   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    3.3883   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.0427   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.4378   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    1.3481   -1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    0.5611   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733   -0.6671   -2.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    1.0870   -3.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    5.1688    2.6859    4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.4919    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    4.0246    3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    4.5713    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    5.1825    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    3.7197    4.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.8445    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -3.5072   -2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -2.7669   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -2.5532   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.0362   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9378   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    1.2935   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -4.0508   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -5.8231    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -5.6334    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.0750    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.4505   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -0.7366    4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.0400    4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.3766    3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    4.1083    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.5858   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    4.1748   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.6408   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    3.5423   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    1.4966    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -0.2990   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.1772   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    1.7738   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    2.2440   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    1.8808   -3.9268 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  8  3  1  0
 16 10  1  0
 24 20  1  0
 40 34  1  0
 37  6  2  0
 33 22  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  9 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 28 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  0
M  CHG  3   7  -1  18  -1  46   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chlorophyllide b	MeSH

Chemical Formula

C₃₅H₃₂MgN₄O₆

Average Molecular Weight

628.968

Monoisotopic Molecular Weight

628.21722647

IUPAC Name

magnesium(2+) ion 22-(2-carboxyethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-17,21,26-trimethyl-12-(oxidomethylidene)-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18,20(23)-decaen-24-ide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Mg++].CCC1=C2\C=C3/N=C4/C(/C(C(=O)OC)C(=O)C4=C3C)=C3/N=C(/C=C4\[N-]/C(=C\C(=N2)\C\1=C\[O-])C(C=C)=C4C)C(C)C3CCC(O)=O

InChI Identifier

InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2

InChI Key

QPDWBRHRBKXUNS-UHFFFAOYSA-L

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
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Pyrroline
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid salt
Ketimine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aldehyde
Imine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic zwitterion
Organic salt
Hydrocarbon derivative
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	4.66	ALOGPS
logP	-4.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-6.9	ChemAxon
pKa (Strongest Basic)	15.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	150.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.79 m³·mol⁻¹	ChemAxon
Polarizability	67.58 Å³	ChemAxon
Number of Rings	6	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]+	252.997	32859911
AllCCS	[M+H-H2O]+	251.719	32859911
AllCCS	[M+Na]+	254.477	32859911
AllCCS	[M+NH4]+	254.151	32859911
AllCCS	[M-H]-	243.362	32859911
AllCCS	[M+Na-2H]-	246.096	32859911
AllCCS	[M+HCOO]-	249.234	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
chlorophyllide b,2TMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C)C3C	5004.5	Semi standard non polar	33892256
chlorophyllide b,2TMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C)C3C	4585.5	Standard non polar	33892256
chlorophyllide b,2TMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C)C3C	7488.7	Standard polar	33892256
chlorophyllide b,2TBDMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C(C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5340.5	Semi standard non polar	33892256
chlorophyllide b,2TBDMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C(C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4967.9	Standard non polar	33892256
chlorophyllide b,2TBDMS,isomer #1	C=CC1=C(C)/C2=C/C3=N/C(=C4/C5=N/C(=C\C6=C(CC)/C(=C\[O-])C(=N6)/C=C/1[N-]2)C(C)=C5C(O[Si](C)(C)C(C)(C)C)=C4C(=O)OC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	7532.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 10V, Positive-QTOF	splash10-004i-0000009000-9a0ead88d4598025eb4b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 20V, Positive-QTOF	splash10-004i-0000009000-9a0ead88d4598025eb4b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 40V, Positive-QTOF	splash10-004i-0000009000-9a0ead88d4598025eb4b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 10V, Negative-QTOF	splash10-004i-0000009000-3aace31198f75f967a1a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 20V, Negative-QTOF	splash10-004i-0000009000-3aace31198f75f967a1a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - chlorophyllide b 40V, Negative-QTOF	splash10-004i-0000009000-3aace31198f75f967a1a	2019-02-23	Wishart Lab	View Spectrum

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

FDB030723

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

135770373

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 chlorophyllide b (HMDB0304289)

MOL for HMDB0304289 (chlorophyllide b)

3D MOL for HMDB0304289 (chlorophyllide b)

3D SDF for HMDB0304289 (chlorophyllide b)

3D-SDF for HMDB0304289 (chlorophyllide b)

PDB for HMDB0304289 (chlorophyllide b)

3D PDB for HMDB0304289 (chlorophyllide b)

SMILES for HMDB0304289 (chlorophyllide b)

INCHI for HMDB0304289 (chlorophyllide b)

Structure for HMDB0304289 (chlorophyllide b)

3D Structure for HMDB0304289 (chlorophyllide b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra