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Showing metabocard for Chlorophyll b (HMDB0031146)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:17 UTC
Update Date2022-03-07 02:52:50 UTC
HMDB IDHMDB0031146
Secondary Accession Numbers
  • HMDB31146
Metabolite Identification
Common NameChlorophyll b
DescriptionChlorophyll b is found in common wheat. Chlorophyll b is a green pigment in leaves of plants together with Chlorophyll a LCS34-B Chlorophyll is a chlorin pigment, which is structurally similar to and produced through the same metabolic pathway as other porphyrin pigments such as heme. At the center of the chlorin ring is a magnesium ion. For the structures depicted in this article, some of the ligands attached to the Mg2+ center are omitted for clarity. The chlorin ring can have several different side chains, usually including a long phytol chain. There are a few different forms that occur naturally, but the most widely distributed form in terrestrial plants is chlorophyll a. The general structure of chlorophyll a was elucidated by Hans Fischer in 1940, and by 1960, when most of the stereochemistry of chlorophyll a was known, Robert Burns Woodward published a total synthesis of the molecule as then known. In 1967, the last remaining stereochemical elucidation was completed by Ian Fleming, and in 1990 Woodward and co-authors published an updated synthesis. Chlorophyll is a green pigment found in most plants, algae, and cyanobacteria. Its name is derived from the Greek (chloros "green") and (phyllon "leaf"). Chlorophyll absorbs light most strongly in the blue and red but poorly in the green portions of the electromagnetic spectrum, hence the green colour of chlorophyll-containing tissues such as plant leaves. Chlorophyll itself is bound to proteins and can transfer the absorbed energy in the required direction. Protochlorophyllide, differently, mostly occur in the free form and under light conditions act as photosensitizer, forming highly toxic free radicals. Hence plants need an efficient mechanism of regulating the amount of chlorophyll precursor. In angiosperms, this is done at the step of aminolevulinic acid (ALA), one of the intermediate compounds in the biosynthesis pathway. Plants that are fed by ALA accumulate high and toxic levels of protochlorophyllide, so do the mutants with the damaged regulatory system. Chlorosis is a condition in which leaves produce insufficient chlorophyll, turning them yellow. Chlorosis can be caused by a nutrient deficiency including iron - called iron chlorosis, or in a shortage of magnesium or nitrogen. Soil pH sometimes play a role in nutrient-caused chlorosis, many plants are adapted to grow in soils with specific pHs and their ability to absorb nutrients from the soil can be dependent on the soil pH. Chlorosis can also be caused by pathogens including viruses, bacteria and fungal infections or sap sucking insects
Structure
Data?1563862087
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031146 (Chlorophyll b)


  Mrv1652306061823192D          

 67 75  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    3.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -2.8840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240   -3.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -4.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4400   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -4.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556   -4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5846   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -3.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0135   -4.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7279   -4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4424   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7279   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1568   -4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8714   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5857   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5856   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002   -4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 15  1  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 24  2  1  0  0  0  0
 20  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
 12  5  2  0  0  0  0
 23  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 31  2  0  0  0  0
 32  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 31  1  0  0  0  0
 14  9  2  0  0  0  0
 40  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 66 10  1  0  0  0  0
 25 13  1  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  2  0  0  0  0
 17 28  1  0  0  0  0
 18 32  2  0  0  0  0
 18 19  1  0  0  0  0
 66 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 37  1  6  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 41  1  0  0  0  0
 40 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 53 55  1  1  0  0  0
 56 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 58 60  1  1  0  0  0
 61 59  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 63  1  0  0  0  0
 66 67  1  6  0  0  0
 12 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  3  12   1  14   1  25  -2
M  END
Download

3D MOL for HMDB0031146 (Chlorophyll b)

HMDB0031146
     RDKit          3D
Chlorophyll b
136144  0  0  0  0  0  0  0  0999 V2000
   -7.9621    7.0600   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552    5.9786    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    4.7278    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    4.5318    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    5.6312    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2475    3.1792    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148    2.6057    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3778    3.4342    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7962    3.1742    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2260    1.9756    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6056    1.6148    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6928    2.5479    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579    3.7711    1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6625    0.2988    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9205   -0.5017    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2606   -1.2619    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3467   -0.2297    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5625    0.7486    0.6662 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.6386    0.6220    0.3415 Mg  0  0  0  0  0  4  0  0  0  0  0  0
   -7.8885   -1.1535   -0.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9710   -1.9018   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6143   -3.1336   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423   -4.3516   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -3.0711   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -1.7936   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -1.6352   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5945   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.3213    0.4886 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7684    1.2903    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    2.5712    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    0.4636    1.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8917   -0.4249    2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.3267   -0.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1805    0.6261   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0407   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.0402   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.4194   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.4337   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.3506   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.8614   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.3629   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    1.5239   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    0.5792   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    1.4993   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    1.7532   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    0.4909   -0.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9409   -0.1365    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535    0.9811   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4377    0.0074   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832   -0.8608    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -1.7975   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1345   -2.6073    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -0.9766   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -1.9578   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7333   -1.2939   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1027   -0.6186    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4706    0.0099    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1790   -1.6212    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -2.6869   -1.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9571   -3.3836   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -3.3762   -1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -4.0555   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -4.7123    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -3.6819   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -4.7885   -2.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827   -1.5891    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9392    7.2242   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874    7.9719   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    5.9943    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    6.3490    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    6.0058   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    5.1739    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4959    3.9441    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6664    2.2080    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7533   -1.2182    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6743    0.2275    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2778   -0.9493   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2513   -2.3571    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5064   -1.0684   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5409   -4.6497   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -4.2088   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -5.1395   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    3.2040    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    1.0561    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.4610    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.4235    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.0679    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -1.2612   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0863   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.5066   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.7972   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    1.7039   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -2.2323   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.8437    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.6351   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.8033   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.4326   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5743    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.0789   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.3984   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    2.5222   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    1.1701    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    2.2976   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    2.4128    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -0.1992   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.3638    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    0.1627    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -1.1983    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860    1.5864   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    1.7603   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432   -0.5919   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3786    0.6190   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -1.5657    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290   -0.2702    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -2.4543   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958   -2.8661    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -3.5535    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -1.9618    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -0.2442   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366   -0.4326    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681   -2.3884   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551   -2.7925    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743   -2.0588   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658   -0.4909   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    0.1738    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591   -0.6650   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2648   -2.6598    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8325   -2.3288    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 24 25  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 26 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 59 64  1  0
 64 65  2  0
 21 66  2  0
  8  3  2  0
 18 10  1  0
 28 19  1  0
 30  6  1  0
 19  7  1  0
 25 20  1  0
 33 27  1  0
 66 17  1  0
 64 24  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  5 70  1  0
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  5 72  1  0
  9 73  1  0
 12 74  1  0
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 30 83  1  0
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 39 93  1  0
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 40 95  1  0
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 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 46105  1  6
 47106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 51115  1  6
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 54122  1  0
 55123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
 59132  1  6
 63133  1  0
 63134  1  0
 63135  1  0
 66136  1  0
M  CHG  3  18   1  19  -2  28   1
M  END
Download

3D SDF for HMDB0031146 (Chlorophyll b)


  Mrv1652306061823192D          

 67 75  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    3.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    3.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -3.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -2.8840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240   -3.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -4.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4400   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -4.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556   -4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5846   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -3.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2990   -4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135   -4.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7279   -4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4424   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7279   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1568   -4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8714   -4.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5857   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5856   -3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3002   -4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 15  1  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 24  2  1  0  0  0  0
 20  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
 12  5  2  0  0  0  0
 23  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 31  2  0  0  0  0
 32  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 31  1  0  0  0  0
 14  9  2  0  0  0  0
 40  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 66 10  1  0  0  0  0
 25 13  1  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  2  0  0  0  0
 17 28  1  0  0  0  0
 18 32  2  0  0  0  0
 18 19  1  0  0  0  0
 66 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 37  1  6  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 41  1  0  0  0  0
 40 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 53 55  1  1  0  0  0
 56 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 58 60  1  1  0  0  0
 61 59  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  1  0  0  0  0
 65 63  1  0  0  0  0
 66 67  1  6  0  0  0
 12 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  3  12   1  14   1  25  -2
M  END
> <DATABASE_ID>
HMDB0031146

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=O)C1=C(CC)C2=[N+]3C1=CC1=C(C=C)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]3(N14)N1C(=C2)C(C)=C2C(=O)[C@H](C(=O)OC)C6=C12

> <INCHI_IDENTIFIER>
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1

> <INCHI_KEY>
NSMUHPMZFPKNMZ-VBYMZDBQSA-M

> <FORMULA>
C55H70MgN4O6

> <MOLECULAR_WEIGHT>
907.492

> <EXACT_MASS>
906.51457769

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
109.70278253126432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
4.858551617056513

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3151069931933534

> <JCHEM_PKA_STRONGEST_BASIC>
-6.699283826836699

> <JCHEM_POLAR_SURFACE_AREA>
104.36

> <JCHEM_REFRACTIVITY>
267.71110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031146 (Chlorophyll b)

HMDB0031146
     RDKit          3D
Chlorophyll b
136144  0  0  0  0  0  0  0  0999 V2000
   -7.9621    7.0600   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552    5.9786    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    4.7278    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    4.5318    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    5.6312    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2475    3.1792    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148    2.6057    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3778    3.4342    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7962    3.1742    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2260    1.9756    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6056    1.6148    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6928    2.5479    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579    3.7711    1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6625    0.2988    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9205   -0.5017    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2606   -1.2619    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3467   -0.2297    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5625    0.7486    0.6662 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.6386    0.6220    0.3415 Mg  0  0  0  0  0  4  0  0  0  0  0  0
   -7.8885   -1.1535   -0.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9710   -1.9018   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6143   -3.1336   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4423   -4.3516   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -3.0711   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -1.7936   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -1.6352   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5945   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.3213    0.4886 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7684    1.2903    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    2.5712    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    0.4636    1.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8917   -0.4249    2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -0.3267   -0.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1805    0.6261   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0407   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.0402   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.4194   -2.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.4337   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.3506   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.8614   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.3629   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    1.5239   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    0.5792   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    1.4993   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    1.7532   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    0.4909   -0.5271 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9409   -0.1365    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535    0.9811   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4377    0.0074   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7832   -0.8608    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -1.7975   -0.2428 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1345   -2.6073    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -0.9766   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3746   -1.9578   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7333   -1.2939   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1027   -0.6186    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4706    0.0099    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1790   -1.6212    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -2.6869   -1.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9571   -3.3836   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -3.3762   -1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -4.0555   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -4.7123    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842   -3.6819   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -4.7885   -2.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827   -1.5891    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9392    7.2242   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874    7.9719   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    5.9943    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    6.3490    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    6.0058   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    5.1739    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4959    3.9441    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6664    2.2080    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7533   -1.2182    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6743    0.2275    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2778   -0.9493   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2513   -2.3571    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5064   -1.0684   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5409   -4.6497   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -4.2088   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8554   -5.1395   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    3.2040    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    1.0561    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.4610    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -1.4235    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.0679    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -1.2612   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0863   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.5066   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    1.7972   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    1.7039   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -2.2323   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.8437    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.6351   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    1.8033   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.4326   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5743    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.0789   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   -0.3984   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    2.5222   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    1.1701    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    2.2976   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    2.4128    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -0.1992   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.3638    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    0.1627    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -1.1983    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860    1.5864   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    1.7603   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432   -0.5919   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3786    0.6190   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -1.5657    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290   -0.2702    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -2.4543   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958   -2.8661    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -3.5535    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -1.9618    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741   -0.2442   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4366   -0.4326    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681   -2.3884   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551   -2.7925    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743   -2.0588   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658   -0.4909   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    0.1738    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591   -0.6650   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3490    0.9757   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9022    0.1756    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2985   -1.5127    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804   -1.4124    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2648   -2.6598    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -2.3083   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -5.6644    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -4.9758    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -4.0617    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8325   -2.3288    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
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 18 19  1  0
 19 20  1  0
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 24 25  1  0
 25 26  2  0
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 28 29  1  0
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 31 33  1  0
 33 34  1  0
 34 35  1  0
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 21 66  2  0
  8  3  2  0
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 28 19  1  0
 30  6  1  0
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 66 17  1  0
 64 24  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  5 70  1  0
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 35 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 46105  1  6
 47106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 51115  1  6
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
 53120  1  0
 54121  1  0
 54122  1  0
 55123  1  0
 55124  1  0
 56125  1  0
 57126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 58130  1  0
 58131  1  0
 59132  1  6
 63133  1  0
 63134  1  0
 63135  1  0
 66136  1  0
M  CHG  3  18   1  19  -2  28   1
M  END
Download

PDB for HMDB0031146 (Chlorophyll b)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  C   UNK     0      -3.078   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.364   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.117   1.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.896   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.364  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.325  -3.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.078  -1.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.857   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.597   1.597   0.000  0.00  0.00           N+1
HETATM   13  N   UNK     0       1.597  -1.597   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.558  -1.597   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0      -3.779   2.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   25 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg-2
HETATM   26  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.433   2.037   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.037   6.394   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.613   5.704   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.329  -5.383   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.099  -6.717   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.399  -5.383   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.911  -6.717   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.371  -6.717   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.399  -8.051   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.939  -8.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.688  -5.358   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.022  -6.128   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.022  -7.668   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.688  -8.438   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.355  -8.438   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.689  -7.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.023  -8.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.356  -7.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.690  -8.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.356  -6.128   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.024  -7.668   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.357  -8.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.691  -7.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.025  -8.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.691  -6.127   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.358  -7.667   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -18.692  -8.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.025  -7.667   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -21.359  -8.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.025  -6.127   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -22.693  -7.667   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -24.027  -8.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -25.360  -7.667   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.360  -6.127   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -26.694  -8.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
CONECT    1   24   15   11                                                  
CONECT    2    3   24   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3   12   17                                                  
CONECT    5    6   12   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6   13   18                                                  
CONECT    8   31   32   13                                                  
CONECT    9   31   14   40                                                  
CONECT   10   11   14   66                                                  
CONECT   11    1   10                                                       
CONECT   12    4    5   25                                                  
CONECT   13    7    8   25                                                  
CONECT   14    9   10   25                                                  
CONECT   15    1   20   16                                                  
CONECT   16   15                                                            
CONECT   17    4   23   28                                                  
CONECT   18    7   32   19                                                  
CONECT   19   18                                                            
CONECT   20    2   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    5   17   26                                                  
CONECT   24    1    2   25                                                  
CONECT   25   13   24   12   14                                             
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8    9   35                                                  
CONECT   32    8   18   33                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   31   33   37                                                  
CONECT   36   37                                                            
CONECT   37   35   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    9   66   41                                                  
CONECT   41   42   40                                                       
CONECT   42   41   43                                                       
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   51                                                       
CONECT   50   48                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   56                                                       
CONECT   55   53                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   61                                                       
CONECT   60   58                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   10   40   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END
Download

3D PDB for HMDB0031146 (Chlorophyll b)

COMPND    HMDB0031146
HETATM    1  C1  UNL     1      -7.962   7.060  -0.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.555   5.979   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.838   4.728   0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.513   4.532   0.524  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.514   5.631   0.786  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.248   3.179   0.529  1.00  0.00           C  
HETATM    7  N1  UNL     1      -7.415   2.606   0.277  1.00  0.00           N  
HETATM    8  C7  UNL     1      -8.378   3.434   0.143  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.796   3.174   0.387  1.00  0.00           C  
HETATM   10  C9  UNL     1     -10.226   1.976   0.802  1.00  0.00           C  
HETATM   11  C10 UNL     1     -11.606   1.615   1.077  1.00  0.00           C  
HETATM   12  C11 UNL     1     -12.693   2.548   1.354  1.00  0.00           C  
HETATM   13  O1  UNL     1     -12.458   3.771   1.366  1.00  0.00           O  
HETATM   14  C12 UNL     1     -11.662   0.299   1.051  1.00  0.00           C  
HETATM   15  C13 UNL     1     -12.920  -0.502   1.293  1.00  0.00           C  
HETATM   16  C14 UNL     1     -13.261  -1.262   0.039  1.00  0.00           C  
HETATM   17  C15 UNL     1     -10.347  -0.230   0.757  1.00  0.00           C  
HETATM   18  N2  UNL     1      -9.562   0.749   0.666  1.00  0.00           N1+
HETATM   19 MG1  UNL     1      -7.639   0.622   0.341  1.00  0.00          MG2-
HETATM   20  N3  UNL     1      -7.889  -1.154  -0.542  1.00  0.00           N  
HETATM   21  C16 UNL     1      -8.971  -1.902  -0.328  1.00  0.00           C  
HETATM   22  C17 UNL     1      -8.614  -3.134  -0.877  1.00  0.00           C  
HETATM   23  C18 UNL     1      -9.442  -4.352  -0.938  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.313  -3.071  -1.393  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.962  -1.794  -1.115  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.661  -1.635  -1.065  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.101  -0.595  -0.259  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.715   0.321   0.489  1.00  0.00           N1+
HETATM   29  C23 UNL     1      -4.768   1.290   0.824  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.951   2.571   0.825  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.586   0.464   1.208  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.892  -0.425   2.397  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.630  -0.327  -0.083  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.181   0.626  -1.172  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.774   1.041  -1.144  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.733   0.040  -1.247  1.00  0.00           C  
HETATM   37  O2  UNL     1      -0.323  -0.419  -2.337  1.00  0.00           O  
HETATM   38  O3  UNL     1      -0.146  -0.434  -0.051  1.00  0.00           O  
HETATM   39  C31 UNL     1       0.873  -1.351  -0.068  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.184  -0.861  -0.437  1.00  0.00           C  
HETATM   41  C33 UNL     1       2.581   0.363  -0.739  1.00  0.00           C  
HETATM   42  C34 UNL     1       1.686   1.524  -0.742  1.00  0.00           C  
HETATM   43  C35 UNL     1       4.031   0.579  -1.138  1.00  0.00           C  
HETATM   44  C36 UNL     1       4.689   1.499  -0.162  1.00  0.00           C  
HETATM   45  C37 UNL     1       6.121   1.753  -0.483  1.00  0.00           C  
HETATM   46  C38 UNL     1       6.995   0.491  -0.527  1.00  0.00           C  
HETATM   47  C39 UNL     1       6.941  -0.137   0.824  1.00  0.00           C  
HETATM   48  C40 UNL     1       8.354   0.981  -0.917  1.00  0.00           C  
HETATM   49  C41 UNL     1       9.438   0.007  -1.099  1.00  0.00           C  
HETATM   50  C42 UNL     1       9.783  -0.861   0.066  1.00  0.00           C  
HETATM   51  C43 UNL     1      10.968  -1.798  -0.243  1.00  0.00           C  
HETATM   52  C44 UNL     1      11.134  -2.607   1.056  1.00  0.00           C  
HETATM   53  C45 UNL     1      12.265  -0.977  -0.320  1.00  0.00           C  
HETATM   54  C46 UNL     1      13.375  -1.958  -0.629  1.00  0.00           C  
HETATM   55  C47 UNL     1      14.733  -1.294  -0.722  1.00  0.00           C  
HETATM   56  C48 UNL     1      15.103  -0.619   0.586  1.00  0.00           C  
HETATM   57  C49 UNL     1      16.471   0.010   0.398  1.00  0.00           C  
HETATM   58  C50 UNL     1      15.179  -1.621   1.718  1.00  0.00           C  
HETATM   59  C51 UNL     1      -5.072  -2.687  -1.913  1.00  0.00           C  
HETATM   60  C52 UNL     1      -3.957  -3.384  -1.229  1.00  0.00           C  
HETATM   61  O4  UNL     1      -2.796  -3.376  -1.751  1.00  0.00           O  
HETATM   62  O5  UNL     1      -4.089  -4.055  -0.038  1.00  0.00           O  
HETATM   63  C53 UNL     1      -2.969  -4.712   0.583  1.00  0.00           C  
HETATM   64  C54 UNL     1      -6.184  -3.682  -2.064  1.00  0.00           C  
HETATM   65  O6  UNL     1      -6.204  -4.789  -2.620  1.00  0.00           O  
HETATM   66  C55 UNL     1     -10.083  -1.589   0.250  1.00  0.00           C  
HETATM   67  H1  UNL     1      -6.939   7.224  -0.537  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.587   7.972  -0.395  1.00  0.00           H  
HETATM   69  H3  UNL     1      -9.612   5.994   0.320  1.00  0.00           H  
HETATM   70  H4  UNL     1      -6.038   6.349   1.435  1.00  0.00           H  
HETATM   71  H5  UNL     1      -5.033   6.006  -0.100  1.00  0.00           H  
HETATM   72  H6  UNL     1      -4.733   5.174   1.484  1.00  0.00           H  
HETATM   73  H7  UNL     1     -10.496   3.944   0.211  1.00  0.00           H  
HETATM   74  H8  UNL     1     -13.666   2.208   1.545  1.00  0.00           H  
HETATM   75  H9  UNL     1     -12.753  -1.218   2.132  1.00  0.00           H  
HETATM   76  H10 UNL     1     -13.674   0.228   1.584  1.00  0.00           H  
HETATM   77  H11 UNL     1     -14.278  -0.949  -0.318  1.00  0.00           H  
HETATM   78  H12 UNL     1     -13.251  -2.357   0.230  1.00  0.00           H  
HETATM   79  H13 UNL     1     -12.506  -1.068  -0.764  1.00  0.00           H  
HETATM   80  H14 UNL     1      -9.541  -4.650  -1.998  1.00  0.00           H  
HETATM   81  H15 UNL     1     -10.424  -4.209  -0.446  1.00  0.00           H  
HETATM   82  H16 UNL     1      -8.855  -5.139  -0.418  1.00  0.00           H  
HETATM   83  H17 UNL     1      -4.124   3.204   1.055  1.00  0.00           H  
HETATM   84  H18 UNL     1      -2.692   1.056   1.331  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.941  -0.461   2.997  1.00  0.00           H  
HETATM   86  H20 UNL     1      -4.262  -1.424   2.135  1.00  0.00           H  
HETATM   87  H21 UNL     1      -4.653   0.068   3.048  1.00  0.00           H  
HETATM   88  H22 UNL     1      -3.085  -1.261  -0.029  1.00  0.00           H  
HETATM   89  H23 UNL     1      -3.362   0.086  -2.154  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.858   1.507  -1.241  1.00  0.00           H  
HETATM   91  H25 UNL     1      -1.558   1.797  -1.982  1.00  0.00           H  
HETATM   92  H26 UNL     1      -1.603   1.704  -0.230  1.00  0.00           H  
HETATM   93  H27 UNL     1       0.553  -2.232  -0.734  1.00  0.00           H  
HETATM   94  H28 UNL     1       0.878  -1.844   0.956  1.00  0.00           H  
HETATM   95  H29 UNL     1       3.005  -1.635  -0.476  1.00  0.00           H  
HETATM   96  H30 UNL     1       1.247   1.803  -1.704  1.00  0.00           H  
HETATM   97  H31 UNL     1       2.357   2.433  -0.521  1.00  0.00           H  
HETATM   98  H32 UNL     1       0.988   1.574   0.116  1.00  0.00           H  
HETATM   99  H33 UNL     1       3.966   1.079  -2.145  1.00  0.00           H  
HETATM  100  H34 UNL     1       4.525  -0.398  -1.205  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.200   2.522  -0.268  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.464   1.170   0.851  1.00  0.00           H  
HETATM  103  H37 UNL     1       6.244   2.298  -1.431  1.00  0.00           H  
HETATM  104  H38 UNL     1       6.561   2.413   0.323  1.00  0.00           H  
HETATM  105  H39 UNL     1       6.634  -0.199  -1.306  1.00  0.00           H  
HETATM  106  H40 UNL     1       6.119   0.364   1.415  1.00  0.00           H  
HETATM  107  H41 UNL     1       7.856   0.163   1.409  1.00  0.00           H  
HETATM  108  H42 UNL     1       6.704  -1.198   0.863  1.00  0.00           H  
HETATM  109  H43 UNL     1       8.286   1.586  -1.877  1.00  0.00           H  
HETATM  110  H44 UNL     1       8.723   1.760  -0.181  1.00  0.00           H  
HETATM  111  H45 UNL     1       9.343  -0.592  -2.049  1.00  0.00           H  
HETATM  112  H46 UNL     1      10.379   0.619  -1.311  1.00  0.00           H  
HETATM  113  H47 UNL     1       8.953  -1.566   0.293  1.00  0.00           H  
HETATM  114  H48 UNL     1      10.129  -0.270   0.937  1.00  0.00           H  
HETATM  115  H49 UNL     1      10.807  -2.454  -1.075  1.00  0.00           H  
HETATM  116  H50 UNL     1      10.096  -2.866   1.408  1.00  0.00           H  
HETATM  117  H51 UNL     1      11.654  -3.554   0.889  1.00  0.00           H  
HETATM  118  H52 UNL     1      11.566  -1.962   1.843  1.00  0.00           H  
HETATM  119  H53 UNL     1      12.174  -0.244  -1.136  1.00  0.00           H  
HETATM  120  H54 UNL     1      12.437  -0.433   0.616  1.00  0.00           H  
HETATM  121  H55 UNL     1      13.168  -2.388  -1.644  1.00  0.00           H  
HETATM  122  H56 UNL     1      13.355  -2.793   0.073  1.00  0.00           H  
HETATM  123  H57 UNL     1      15.474  -2.059  -0.969  1.00  0.00           H  
HETATM  124  H58 UNL     1      14.666  -0.491  -1.476  1.00  0.00           H  
HETATM  125  H59 UNL     1      14.385   0.174   0.812  1.00  0.00           H  
HETATM  126  H60 UNL     1      17.159  -0.665  -0.148  1.00  0.00           H  
HETATM  127  H61 UNL     1      16.349   0.976  -0.136  1.00  0.00           H  
HETATM  128  H62 UNL     1      16.902   0.176   1.406  1.00  0.00           H  
HETATM  129  H63 UNL     1      14.299  -1.513   2.386  1.00  0.00           H  
HETATM  130  H64 UNL     1      16.080  -1.412   2.369  1.00  0.00           H  
HETATM  131  H65 UNL     1      15.265  -2.660   1.398  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.743  -2.308  -2.904  1.00  0.00           H  
HETATM  133  H67 UNL     1      -2.829  -5.664   0.033  1.00  0.00           H  
HETATM  134  H68 UNL     1      -3.252  -4.976   1.614  1.00  0.00           H  
HETATM  135  H69 UNL     1      -2.069  -4.062   0.541  1.00  0.00           H  
HETATM  136  H70 UNL     1     -10.833  -2.329   0.380  1.00  0.00           H  
CONECT    1    2    2   67   68
CONECT    2    3   69
CONECT    3    4    8    8
CONECT    4    5    6    6
CONECT    5   70   71   72
CONECT    6    7   30
CONECT    7    8   19
CONECT    8    9
CONECT    9   10   10   73
CONECT   10   11   18
CONECT   11   12   14   14
CONECT   12   13   13   74
CONECT   14   15   17
CONECT   15   16   75   76
CONECT   16   77   78   79
CONECT   17   18   18   66
CONECT   18   19
CONECT   19   20   28
CONECT   20   21   25
CONECT   21   22   66   66
CONECT   22   23   24   24
CONECT   23   80   81   82
CONECT   24   25   64
CONECT   25   26   26
CONECT   26   27   59
CONECT   27   28   28   33
CONECT   28   29
CONECT   29   30   30   31
CONECT   30   83
CONECT   31   32   33   84
CONECT   32   85   86   87
CONECT   33   34   88
CONECT   34   35   89   90
CONECT   35   36   91   92
CONECT   36   37   37   38
CONECT   38   39
CONECT   39   40   93   94
CONECT   40   41   41   95
CONECT   41   42   43
CONECT   42   96   97   98
CONECT   43   44   99  100
CONECT   44   45  101  102
CONECT   45   46  103  104
CONECT   46   47   48  105
CONECT   47  106  107  108
CONECT   48   49  109  110
CONECT   49   50  111  112
CONECT   50   51  113  114
CONECT   51   52   53  115
CONECT   52  116  117  118
CONECT   53   54  119  120
CONECT   54   55  121  122
CONECT   55   56  123  124
CONECT   56   57   58  125
CONECT   57  126  127  128
CONECT   58  129  130  131
CONECT   59   60   64  132
CONECT   60   61   61   62
CONECT   62   63
CONECT   63  133  134  135
CONECT   64   65   65
CONECT   66  136
END
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SMILES for HMDB0031146 (Chlorophyll b)

[H]C(=O)C1=C(CC)C2=[N+]3C1=CC1=C(C=C)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]3(N14)N1C(=C2)C(C)=C2C(=O)[C@H](C(=O)OC)C6=C12
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INCHI for HMDB0031146 (Chlorophyll b)

InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(SP-4-2)-((2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappan(23),kappan(24),kappan(25),kappan(26))-magnesiumChEBI
Chlorophyll bMeSH
Chemical FormulaC55H70MgN4O6
Average Molecular Weight907.492
Monoisotopic Molecular Weight906.51457769
IUPAC Name(5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide
Traditional Name(5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide
CAS Registry Number519-62-0
SMILES
[H]C(=O)C1=C(CC)C2=[N+]3C1=CC1=C(C=C)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]3(N14)N1C(=C2)C(C)=C2C(=O)[C@H](C(=O)OC)C6=C12
InChI Identifier
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
InChI KeyNSMUHPMZFPKNMZ-VBYMZDBQSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassChlorins
Direct ParentChlorins
Alternative Parents
Substituents
  • Chlorin
  • Metallotetrapyrrole skeleton
  • Phorbine skeleton
  • Diterpenoid
  • Aryl ketone
  • Aryl alkyl ketone
  • Fatty acid ester
  • Aryl-aldehyde
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Organic salt
  • Organic oxide
  • Organonitrogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.4e-05 g/LALOGPS
logP2.83ALOGPS
logP4.86ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)5.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area104.36 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity267.71 m³·mol⁻¹ChemAxon
Polarizability109.7 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+327.732859911
AllCCS[M+H-H2O]+327.532859911
AllCCS[M+NH4]+327.832859911
AllCCS[M+Na]+327.932859911
AllCCS[M-H]-204.932859911
AllCCS[M+Na-2H]-210.632859911
AllCCS[M+HCOO]-216.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorophyll b GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0000000009-762f6554557c4bde4f5c2017-08-28Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04506
Phenol Explorer Compound IDNot Available
FooDB IDFDB003158
KNApSAcK IDC00007376
Chemspider ID9767935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorophyll b
METLIN IDNot Available
PubChem Compound11593175
PDB IDNot Available
ChEBI ID27888
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .