MiMeDB: Showing metabocard for Chlorophyll a (MMDBc0047972)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:19:55 UTC

Update Date

2024-09-29 15:40:27 UTC

Metabolite ID

MMDBc0047972

Metabolite Identification

Common Name

Chlorophyll a

Description

Chlorophyll a is found in common wheat. Chlorophyll a is used in food processing as an appearance control agent for colours.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

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


  Mrv1652304172021212D          

 65 73  0  0  1  0            999 V2000
   13.1769   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1161   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8256   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4952   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9127   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4952   -5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562   -6.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1161   -6.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1769   -5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6813   -4.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6813   -5.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9908   -5.8858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8013   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2866   -2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8918   -6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6886   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8918   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9908   -4.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8256   -5.0301    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
   17.6886   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2720   -3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8256   -7.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2866   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731   -7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4856   -8.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -7.9141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8016   -8.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266   -8.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -9.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8641   -9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -7.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3857   -7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711   -8.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711   -9.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -9.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567   -9.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423   -9.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5277   -9.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -9.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -8.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843   -9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -9.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -9.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2411   -9.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -9.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -9.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3833   -9.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -8.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -9.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -9.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -8.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -9.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013   -6.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0044   -6.7045    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 29  2  0  0  0  0
 30  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 29  1  0  0  0  0
 14  9  2  0  0  0  0
 38  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 64 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 30  2  0  0  0  0
 18 19  1  0  0  0  0
 64 38  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
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 33 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  6  0  0  0
 35 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 39  1  0  0  0  0
 38 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 51 53  1  1  0  0  0
 54 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 56 58  1  1  0  0  0
 59 57  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 61  1  0  0  0  0
 64 65  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

HMDB0038578
     RDKit          3D
Chlorophyll a
137145  0  0  0  0  0  0  0  0999 V2000
   -8.4010   -1.4684    6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111   -1.3711    5.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.4255    4.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.9378    4.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -2.6586    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -1.7049    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475   -1.0558    2.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0218   -0.8789    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -0.6958    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255   -0.7062    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9414   -0.5347    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2632   -0.7091    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162   -0.2124   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8032    0.0557   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5536   -0.9498   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961   -0.1582   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7124   -0.4834    0.1354 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7778   -0.6268    0.3809 Mg  0  0  0  0  0  4  0  0  0  0  0  0
   -6.4834    0.6630   -1.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.9011   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    1.6328   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.1848   -4.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    1.7826   -2.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.1342   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.7031   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.4296   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.1592    0.3377 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2625   -1.9240    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -2.1652    2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -2.4361    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4290   -3.2645   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.0418    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1198   -0.4190    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.0039    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.2326    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2344   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.4543    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    2.7665   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.1065   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.3026   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    1.1041   -2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.6121   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    0.9203    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    2.2972    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.5173    2.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7437    3.9440    2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    1.5124    2.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.1759    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    0.6312    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    0.3895    0.2997 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6651    1.6967    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.2157   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246   -0.4993   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967   -1.4712   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -1.7223   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831   -2.3079   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208   -2.7170   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.4966   -1.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3139    0.6135   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.7698   -2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.3689   -3.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -1.2460   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    2.3036   -2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    3.1966   -3.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6675    0.5665   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -1.6031    7.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904   -1.4074    7.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -1.2354    5.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.0067    6.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -3.3303    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795   -3.3707    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.5416    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0951   -1.0752    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8885   -1.3764    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7338    0.2940    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7137    1.0654   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7673   -0.1691   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6128   -0.4395   -3.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2789   -1.7841   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5333   -1.3737   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    3.2856   -4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    1.6539   -5.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3523    2.0330   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.7214    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5798   -2.5895   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.0740   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -0.6977    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.0014    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.2655    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    1.7072    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.8744   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.5840   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    2.2742    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.4236   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.5706   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.0939   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.8182   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.4956   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.0952    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    0.8316    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    2.4676    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    3.0399    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    2.5290    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    4.0243    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    4.6672    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.2380    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.5450    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    1.8110    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943    0.3743    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    2.0224    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.1976   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   -0.3974    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638   -0.3213    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3928    1.8335   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    1.8378    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490    2.5668    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   -1.1766   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658    0.4735   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0479    0.3891   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -1.0281   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -2.4210   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1581   -0.9860    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321   -0.8101   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -1.5097   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -2.8506   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
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 20 65  2  0
  8  3  2  0
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 27 18  1  0
 29  6  1  0
 18  7  1  0
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 65 16  1  0
 63 23  1  0
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 32 89  1  6
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 38 94  1  0
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 39 96  1  0
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 42100  1  0
 42101  1  0
 43102  1  0
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 44104  1  0
 44105  1  0
 45106  1  1
 46107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 47111  1  0
 48112  1  0
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 49114  1  0
 49115  1  0
 50116  1  1
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 55126  1  0
 56127  1  0
 56128  1  0
 56129  1  0
 57130  1  0
 57131  1  0
 57132  1  0
 58133  1  1
 62134  1  0
 62135  1  0
 62136  1  0
 65137  1  0
M  CHG  3  17   1  18  -2  27   1
M  END


  Mrv1652304172021212D          

 65 73  0  0  1  0            999 V2000
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   14.8256   -5.0301    0.0000 Mg  0  6  0  0  0  0  0  0  0  0  0  0
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   14.8256   -7.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2866   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731   -7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4856   -8.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -7.9141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8016   -8.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6266   -8.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3857   -7.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3857   -7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711   -8.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6711   -9.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -9.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567   -9.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423   -9.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5277   -9.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -9.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   -9.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -8.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3843   -9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -9.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -9.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8122   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0978   -8.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -9.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -9.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -8.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -9.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013   -6.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0044   -6.7045    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 29  2  0  0  0  0
 30  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 29  1  0  0  0  0
 14  9  2  0  0  0  0
 38  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 64 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 30  2  0  0  0  0
 18 19  1  0  0  0  0
 64 38  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
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 33 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  6  0  0  0
 35 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 39  1  0  0  0  0
 38 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 51 53  1  1  0  0  0
 54 52  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 56 58  1  1  0  0  0
 59 57  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 61  1  0  0  0  0
 64 65  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>
MMDBc0047972

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C2=CC3=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--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1

> <INCHI_KEY>
ATNHDLDRLWWWCB-AENOIHSZSA-M

> <FORMULA>
C55H72MgN4O5

> <MOLECULAR_WEIGHT>
893.509

> <EXACT_MASS>
892.53531313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
109.29959231222354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-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>
2.77

> <JCHEM_LOGP>
5.650251617056513

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.316142568546918

> <JCHEM_PKA_STRONGEST_BASIC>
-6.782657240489847

> <JCHEM_POLAR_SURFACE_AREA>
87.29

> <JCHEM_REFRACTIVITY>
266.16830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-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

$$$$

HMDB0038578
     RDKit          3D
Chlorophyll a
137145  0  0  0  0  0  0  0  0999 V2000
   -8.4010   -1.4684    6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111   -1.3711    5.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.4255    4.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.9378    4.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -2.6586    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -1.7049    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475   -1.0558    2.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0218   -0.8789    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -0.6958    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255   -0.7062    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9414   -0.5347    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2632   -0.7091    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162   -0.2124   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8032    0.0557   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5536   -0.9498   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961   -0.1582   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7124   -0.4834    0.1354 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7778   -0.6268    0.3809 Mg  0  0  0  0  0  4  0  0  0  0  0  0
   -6.4834    0.6630   -1.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.9011   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    1.6328   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.1848   -4.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    1.7826   -2.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.1342   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.7031   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.4296   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.1592    0.3377 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2625   -1.9240    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -2.1652    2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -2.4361    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4290   -3.2645   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.0418    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1198   -0.4190    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.0039    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.2326    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2344   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.4543    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    2.7665   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.1065   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.3026   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    1.1041   -2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.6121   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    0.9203    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    2.2972    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.5173    2.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7437    3.9440    2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    1.5124    2.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.1759    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    0.6312    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    0.3895    0.2997 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6651    1.6967    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.2157   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246   -0.4993   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967   -1.4712   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -1.7223   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831   -2.3079   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208   -2.7170   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.4966   -1.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3139    0.6135   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.7698   -2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.3689   -3.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -1.2460   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    2.3036   -2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    3.1966   -3.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6675    0.5665   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -1.6031    7.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904   -1.4074    7.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -1.2354    5.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.0067    6.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -3.3303    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795   -3.3707    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.5416    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0951   -1.0752    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8885   -1.3764    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7338    0.2940    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7137    1.0654   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7673   -0.1691   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6128   -0.4395   -3.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2789   -1.7841   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5333   -1.3737   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    3.2856   -4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    1.6539   -5.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3523    2.0330   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.7214    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.9215    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.9474   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -3.8159   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.5895   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.0740   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -0.6977    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.0014    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.2655    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    1.7072    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.8744   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.5840   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    2.2742    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.4236   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.5706   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.0939   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.8182   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.4956   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.0952    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    0.8316    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    2.4676    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    3.0399    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    2.5290    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    4.0243    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    4.6672    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.2380    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.5450    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    1.8110    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943    0.3743    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    2.0224    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.1976   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   -0.3974    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638   -0.3213    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3928    1.8335   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    1.8378    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490    2.5668    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   -1.1766   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658    0.4735   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0479    0.3891   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -1.0281   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -2.4210   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1581   -0.9860    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1321   -0.8101   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -1.5097   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502   -2.8506   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516   -3.0278   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2117   -2.3629    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3980   -3.6878   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6183   -2.9693    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2714   -0.9204   -5.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2415    0.8207   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  CHG  3  17   1  18  -2  27   1
M  END

HEADER    PROTEIN                                 17-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-20         0                                  
HETATM    1  C   UNK     0      24.597  -8.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.350  -6.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.674  -5.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.038  -6.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.791  -8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.570  -9.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.791 -10.714   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.038 -12.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.350 -12.506   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.597 -10.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.818  -9.390   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      29.272  -7.792   0.000  0.00  0.00           N+1
HETATM   13  N   UNK     0      29.272 -10.987   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      26.116 -10.987   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0      23.896  -6.663   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.408  -6.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.402  -5.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.531 -12.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.019 -12.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.987  -5.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.588  -4.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.100  -3.686   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.531  -6.663   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      26.116  -7.792   0.000  0.00  0.00           N+0
HETATM   25 Mg   UNK     0      27.674  -9.390   0.000  0.00  0.00          Mg-2
HETATM   26  C   UNK     0      33.019  -6.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.108  -7.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.800  -4.084   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.674 -13.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.402 -13.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.003 -14.773   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.773 -16.107   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      28.073 -14.773   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.763 -16.107   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      27.303 -16.107   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      28.073 -17.440   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      29.613 -17.440   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.987 -13.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.987 -14.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.653 -15.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.653 -17.057   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.987 -17.827   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.319 -17.827   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.986 -17.057   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.652 -17.827   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.318 -17.057   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.984 -17.827   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.318 -15.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.651 -17.057   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.318 -17.827   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.984 -17.057   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.650 -17.827   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.984 -15.517   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.317 -17.057   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.983 -17.827   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.649 -17.057   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.315 -17.826   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.649 -15.516   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.982 -17.056   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.648 -17.826   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.315 -17.056   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.315 -15.516   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.981 -17.826   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.896 -12.117   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.408 -12.515   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   29   30   13                                                  
CONECT    9   29   14   38                                                  
CONECT   10   11   14   64                                                  
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   30   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                                                            
CONECT   29    8    9   33                                                  
CONECT   30    8   18   31                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   29   31   35                                                  
CONECT   34   35                                                            
CONECT   35   33   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    9   64   39                                                  
CONECT   39   40   38                                                       
CONECT   40   39   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   49                                                       
CONECT   48   46                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   54                                                       
CONECT   53   51                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   59                                                       
CONECT   58   56                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   10   38   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0038578
HETATM    1  C1  UNL     1      -8.401  -1.468   6.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.711  -1.371   5.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.788  -1.425   4.280  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.524  -1.938   4.238  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.837  -2.659   5.365  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.997  -1.705   2.984  1.00  0.00           C  
HETATM    7  N1  UNL     1      -6.947  -1.056   2.322  1.00  0.00           N  
HETATM    8  C7  UNL     1      -8.022  -0.879   3.007  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.381  -0.696   2.470  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.626  -0.706   1.168  1.00  0.00           C  
HETATM   11  C10 UNL     1     -10.941  -0.535   0.556  1.00  0.00           C  
HETATM   12  C11 UNL     1     -12.263  -0.709   1.217  1.00  0.00           C  
HETATM   13  C12 UNL     1     -10.716  -0.212  -0.697  1.00  0.00           C  
HETATM   14  C13 UNL     1     -11.803   0.056  -1.711  1.00  0.00           C  
HETATM   15  C14 UNL     1     -11.554  -0.950  -2.846  1.00  0.00           C  
HETATM   16  C15 UNL     1      -9.296  -0.158  -0.926  1.00  0.00           C  
HETATM   17  N2  UNL     1      -8.712  -0.483   0.135  1.00  0.00           N1+
HETATM   18 MG1  UNL     1      -6.778  -0.627   0.381  1.00  0.00          MG2-
HETATM   19  N3  UNL     1      -6.483   0.663  -1.118  1.00  0.00           N  
HETATM   20  C16 UNL     1      -7.418   0.901  -2.032  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.720   1.633  -3.012  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.258   2.185  -4.265  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.386   1.783  -2.624  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.350   1.134  -1.448  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.142   0.703  -1.153  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.975  -0.430  -0.279  1.00  0.00           C  
HETATM   27  N4  UNL     1      -4.900  -1.159   0.338  1.00  0.00           N1+
HETATM   28  C23 UNL     1      -4.262  -1.924   1.316  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.692  -2.165   2.511  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.060  -2.436   0.576  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.429  -3.264  -0.623  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.657  -1.042   0.132  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.120  -0.419   1.376  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.749   1.004   1.380  1.00  0.00           C  
HETATM   35  C30 UNL     1      -0.550   1.233   0.497  1.00  0.00           C  
HETATM   36  O1  UNL     1      -0.048   0.234  -0.034  1.00  0.00           O  
HETATM   37  O2  UNL     1       0.003   2.454   0.261  1.00  0.00           O  
HETATM   38  C31 UNL     1       1.122   2.767  -0.526  1.00  0.00           C  
HETATM   39  C32 UNL     1       2.363   2.107  -0.087  1.00  0.00           C  
HETATM   40  C33 UNL     1       3.037   1.303  -0.872  1.00  0.00           C  
HETATM   41  C34 UNL     1       2.443   1.104  -2.268  1.00  0.00           C  
HETATM   42  C35 UNL     1       4.309   0.612  -0.564  1.00  0.00           C  
HETATM   43  C36 UNL     1       4.970   0.920   0.721  1.00  0.00           C  
HETATM   44  C37 UNL     1       5.532   2.297   0.876  1.00  0.00           C  
HETATM   45  C38 UNL     1       6.196   2.517   2.203  1.00  0.00           C  
HETATM   46  C39 UNL     1       6.744   3.944   2.304  1.00  0.00           C  
HETATM   47  C40 UNL     1       7.145   1.512   2.673  1.00  0.00           C  
HETATM   48  C41 UNL     1       8.387   1.176   1.983  1.00  0.00           C  
HETATM   49  C42 UNL     1       8.421   0.631   0.623  1.00  0.00           C  
HETATM   50  C43 UNL     1       9.931   0.389   0.300  1.00  0.00           C  
HETATM   51  C44 UNL     1      10.665   1.697   0.387  1.00  0.00           C  
HETATM   52  C45 UNL     1      10.020  -0.216  -1.067  1.00  0.00           C  
HETATM   53  C46 UNL     1      11.425  -0.499  -1.465  1.00  0.00           C  
HETATM   54  C47 UNL     1      12.097  -1.471  -0.513  1.00  0.00           C  
HETATM   55  C48 UNL     1      13.514  -1.722  -0.977  1.00  0.00           C  
HETATM   56  C49 UNL     1      13.483  -2.308  -2.389  1.00  0.00           C  
HETATM   57  C50 UNL     1      14.221  -2.717  -0.084  1.00  0.00           C  
HETATM   58  C51 UNL     1      -3.167   1.497  -1.933  1.00  0.00           C  
HETATM   59  C52 UNL     1      -2.314   0.613  -2.785  1.00  0.00           C  
HETATM   60  O3  UNL     1      -1.099   0.770  -2.800  1.00  0.00           O  
HETATM   61  O4  UNL     1      -2.914  -0.369  -3.546  1.00  0.00           O  
HETATM   62  C53 UNL     1      -2.146  -1.246  -4.386  1.00  0.00           C  
HETATM   63  C54 UNL     1      -4.056   2.304  -2.865  1.00  0.00           C  
HETATM   64  O5  UNL     1      -3.767   3.197  -3.656  1.00  0.00           O  
HETATM   65  C55 UNL     1      -8.667   0.566  -2.054  1.00  0.00           C  
HETATM   66  H1  UNL     1      -7.418  -1.603   7.028  1.00  0.00           H  
HETATM   67  H2  UNL     1      -9.190  -1.407   7.387  1.00  0.00           H  
HETATM   68  H3  UNL     1      -9.782  -1.235   5.162  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.345  -2.007   6.075  1.00  0.00           H  
HETATM   70  H5  UNL     1      -5.054  -3.330   4.883  1.00  0.00           H  
HETATM   71  H6  UNL     1      -6.580  -3.371   5.758  1.00  0.00           H  
HETATM   72  H7  UNL     1     -10.189  -0.542   3.135  1.00  0.00           H  
HETATM   73  H8  UNL     1     -12.095  -1.075   2.252  1.00  0.00           H  
HETATM   74  H9  UNL     1     -12.889  -1.376   0.617  1.00  0.00           H  
HETATM   75  H10 UNL     1     -12.734   0.294   1.231  1.00  0.00           H  
HETATM   76  H11 UNL     1     -11.714   1.065  -2.091  1.00  0.00           H  
HETATM   77  H12 UNL     1     -12.767  -0.169  -1.266  1.00  0.00           H  
HETATM   78  H13 UNL     1     -11.613  -0.439  -3.841  1.00  0.00           H  
HETATM   79  H14 UNL     1     -12.279  -1.784  -2.818  1.00  0.00           H  
HETATM   80  H15 UNL     1     -10.533  -1.374  -2.795  1.00  0.00           H  
HETATM   81  H16 UNL     1      -7.004   3.286  -4.286  1.00  0.00           H  
HETATM   82  H17 UNL     1      -6.783   1.654  -5.105  1.00  0.00           H  
HETATM   83  H18 UNL     1      -8.352   2.033  -4.331  1.00  0.00           H  
HETATM   84  H19 UNL     1      -4.072  -2.721   3.179  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.361  -2.922   1.249  1.00  0.00           H  
HETATM   86  H21 UNL     1      -2.565  -3.947  -0.846  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.381  -3.816  -0.495  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.580  -2.590  -1.505  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.996  -1.074  -0.731  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.793  -0.698   2.225  1.00  0.00           H  
HETATM   91  H26 UNL     1      -1.177  -1.001   1.608  1.00  0.00           H  
HETATM   92  H27 UNL     1      -1.419   1.265   2.405  1.00  0.00           H  
HETATM   93  H28 UNL     1      -2.563   1.707   1.125  1.00  0.00           H  
HETATM   94  H29 UNL     1       1.301   3.874  -0.381  1.00  0.00           H  
HETATM   95  H30 UNL     1       0.863   2.584  -1.575  1.00  0.00           H  
HETATM   96  H31 UNL     1       2.689   2.274   0.935  1.00  0.00           H  
HETATM   97  H32 UNL     1       3.130   0.424  -2.839  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.494   0.571  -2.210  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.376   2.094  -2.756  1.00  0.00           H  
HETATM  100  H35 UNL     1       4.986   0.818  -1.436  1.00  0.00           H  
HETATM  101  H36 UNL     1       4.040  -0.496  -0.589  1.00  0.00           H  
HETATM  102  H37 UNL     1       5.688   0.095   0.939  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.189   0.832   1.561  1.00  0.00           H  
HETATM  104  H39 UNL     1       6.255   2.468   0.025  1.00  0.00           H  
HETATM  105  H40 UNL     1       4.695   3.040   0.727  1.00  0.00           H  
HETATM  106  H41 UNL     1       5.339   2.529   2.956  1.00  0.00           H  
HETATM  107  H42 UNL     1       7.593   4.024   2.983  1.00  0.00           H  
HETATM  108  H43 UNL     1       5.969   4.667   2.633  1.00  0.00           H  
HETATM  109  H44 UNL     1       7.019   4.238   1.268  1.00  0.00           H  
HETATM  110  H45 UNL     1       6.587   0.545   2.890  1.00  0.00           H  
HETATM  111  H46 UNL     1       7.458   1.811   3.743  1.00  0.00           H  
HETATM  112  H47 UNL     1       8.894   0.374   2.641  1.00  0.00           H  
HETATM  113  H48 UNL     1       9.164   2.022   2.119  1.00  0.00           H  
HETATM  114  H49 UNL     1       8.030   1.198  -0.207  1.00  0.00           H  
HETATM  115  H50 UNL     1       7.998  -0.397   0.597  1.00  0.00           H  
HETATM  116  H51 UNL     1      10.264  -0.321   1.080  1.00  0.00           H  
HETATM  117  H52 UNL     1      11.393   1.834  -0.414  1.00  0.00           H  
HETATM  118  H53 UNL     1      11.177   1.838   1.377  1.00  0.00           H  
HETATM  119  H54 UNL     1       9.949   2.567   0.327  1.00  0.00           H  
HETATM  120  H55 UNL     1       9.458  -1.177  -1.072  1.00  0.00           H  
HETATM  121  H56 UNL     1       9.566   0.474  -1.812  1.00  0.00           H  
HETATM  122  H57 UNL     1      12.048   0.389  -1.622  1.00  0.00           H  
HETATM  123  H58 UNL     1      11.386  -1.028  -2.447  1.00  0.00           H  
HETATM  124  H59 UNL     1      11.566  -2.421  -0.436  1.00  0.00           H  
HETATM  125  H60 UNL     1      12.158  -0.986   0.483  1.00  0.00           H  
HETATM  126  H61 UNL     1      14.132  -0.810  -1.025  1.00  0.00           H  
HETATM  127  H62 UNL     1      13.291  -1.510  -3.134  1.00  0.00           H  
HETATM  128  H63 UNL     1      14.450  -2.851  -2.592  1.00  0.00           H  
HETATM  129  H64 UNL     1      12.652  -3.028  -2.419  1.00  0.00           H  
HETATM  130  H65 UNL     1      15.212  -2.363   0.246  1.00  0.00           H  
HETATM  131  H66 UNL     1      14.398  -3.688  -0.627  1.00  0.00           H  
HETATM  132  H67 UNL     1      13.618  -2.969   0.812  1.00  0.00           H  
HETATM  133  H68 UNL     1      -2.590   2.220  -1.363  1.00  0.00           H  
HETATM  134  H69 UNL     1      -1.057  -1.137  -4.153  1.00  0.00           H  
HETATM  135  H70 UNL     1      -2.490  -2.285  -4.317  1.00  0.00           H  
HETATM  136  H71 UNL     1      -2.271  -0.920  -5.439  1.00  0.00           H  
HETATM  137  H72 UNL     1      -9.242   0.821  -2.914  1.00  0.00           H  
CONECT    1    2    2   66   67
CONECT    2    3   68
CONECT    3    4    8    8
CONECT    4    5    6    6
CONECT    5   69   70   71
CONECT    6    7   29
CONECT    7    8   18
CONECT    8    9
CONECT    9   10   10   72
CONECT   10   11   17
CONECT   11   12   13   13
CONECT   12   73   74   75
CONECT   13   14   16
CONECT   14   15   76   77
CONECT   15   78   79   80
CONECT   16   17   17   65
CONECT   17   18
CONECT   18   19   27
CONECT   19   20   24
CONECT   20   21   65   65
CONECT   21   22   23   23
CONECT   22   81   82   83
CONECT   23   24   63
CONECT   24   25   25
CONECT   25   26   58
CONECT   26   27   27   32
CONECT   27   28
CONECT   28   29   29   30
CONECT   29   84
CONECT   30   31   32   85
CONECT   31   86   87   88
CONECT   32   33   89
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   94   95
CONECT   39   40   40   96
CONECT   40   41   42
CONECT   41   97   98   99
CONECT   42   43  100  101
CONECT   43   44  102  103
CONECT   44   45  104  105
CONECT   45   46   47  106
CONECT   46  107  108  109
CONECT   47   48  110  111
CONECT   48   49  112  113
CONECT   49   50  114  115
CONECT   50   51   52  116
CONECT   51  117  118  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56   57  126
CONECT   56  127  128  129
CONECT   57  130  131  132
CONECT   58   59   63  133
CONECT   59   60   60   61
CONECT   61   62
CONECT   62  134  135  136
CONECT   63   64   64
CONECT   65  137
END

HMDB0038578
     RDKit          3D
Chlorophyll a
137145  0  0  0  0  0  0  0  0999 V2000
   -8.4010   -1.4684    6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7111   -1.3711    5.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.4255    4.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.9378    4.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -2.6586    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -1.7049    2.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475   -1.0558    2.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0218   -0.8789    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3812   -0.6958    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255   -0.7062    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9414   -0.5347    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2632   -0.7091    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162   -0.2124   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8032    0.0557   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5536   -0.9498   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961   -0.1582   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7124   -0.4834    0.1354 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7778   -0.6268    0.3809 Mg  0  0  0  0  0  4  0  0  0  0  0  0
   -6.4834    0.6630   -1.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.9011   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    1.6328   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582    2.1848   -4.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865    1.7826   -2.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.1342   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.7031   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.4296   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -1.1592    0.3377 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2625   -1.9240    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -2.1652    2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -2.4361    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4290   -3.2645   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.0418    0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1198   -0.4190    1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.0039    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.2326    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2344   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.4543    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    2.7665   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    2.1065   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.3026   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    1.1041   -2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.6121   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    0.9203    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    2.2972    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.5173    2.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7437    3.9440    2.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    1.5124    2.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.1759    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    0.6312    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    0.3895    0.2997 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6651    1.6967    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198   -0.2157   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246   -0.4993   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967   -1.4712   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -1.7223   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831   -2.3079   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208   -2.7170   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.4966   -1.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3139    0.6135   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    0.7698   -2.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -0.3689   -3.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -1.2460   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    2.3036   -2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    3.1966   -3.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6675    0.5665   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -1.6031    7.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904   -1.4074    7.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -1.2354    5.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.0067    6.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -3.3303    4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795   -3.3707    5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889   -0.5416    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0951   -1.0752    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8885   -1.3764    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7338    0.2940    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7137    1.0654   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7673   -0.1691   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6128   -0.4395   -3.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2789   -1.7841   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5333   -1.3737   -2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    3.2856   -4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828    1.6539   -5.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3523    2.0330   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717   -2.7214    3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.9215    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.9474   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -3.8159   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -2.5895   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.0740   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -0.6977    2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -1.0014    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    1.2655    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    1.7072    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    3.8744   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    2.5840   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    2.2742    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.4236   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.5706   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    2.0939   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.8182   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.4956   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.0952    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    0.8316    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    2.4676    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    3.0399    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    2.5290    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    4.0243    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    4.6672    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    4.2380    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872    0.5450    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    1.8110    3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943    0.3743    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    2.0224    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303    1.1976   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   -0.3974    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3928    1.8335   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 68  1  0
  5 69  1  0
  5 70  1  0
  5 71  1  0
  9 72  1  0
 12 73  1  0
 12 74  1  0
 12 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 15 80  1  0
 22 81  1  0
 22 82  1  0
 22 83  1  0
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  6
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
 44105  1  0
 45106  1  1
 46107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 47111  1  0
 48112  1  0
 48113  1  0
 49114  1  0
 49115  1  0
 50116  1  1
 51117  1  0
 51118  1  0
 51119  1  0
 52120  1  0
 52121  1  0
 53122  1  0
 53123  1  0
 54124  1  0
 54125  1  0
 55126  1  0
 56127  1  0
 56128  1  0
 56129  1  0
 57130  1  0
 57131  1  0
 57132  1  0
 58133  1  1
 62134  1  0
 62135  1  0
 62136  1  0
 65137  1  0
M  CHG  3  17   1  18  -2  27   1
M  END

Synonyms

Value	Source
(SP-4-2)-((2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappan(23),kappan(24),kappan(25),kappan(26))-magnesium	ChEBI
Chlorophyll	ChEBI
Chlorophyll a2	HMDB

Molecular Formula

C₅₅H₇₂MgN₄O₅

Average Mass

893.509

Monoisotopic Mass

892.53531313

IUPAC Name

(5R,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-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

CAS Registry Number

479-61-8

SMILES

CCC1=C(C)C2=CC3=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--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@H](C(=O)OC)C6=C31

InChI Identifier

InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1

InChI Key

ATNHDLDRLWWWCB-AENOIHSZSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

Alternative Parents

Substituents

Chlorin
Metallotetrapyrrole skeleton
Phorbine skeleton
Diterpenoid
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
Dicarboxylic acid or derivatives
Substituted pyrrole
1,3-dicarbonyl compound
Fatty acyl
Heteroaromatic compound
Methyl ester
Pyrrole
Carboxylic acid ester
Ketone
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic salt
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methyl ester (CHEBI:18230 )
chlorophyll (CHEBI:18230 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	2.77	ALOGPS
logP	5.65	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	5.32	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.29 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	266.17 m³·mol⁻¹	ChemAxon
Polarizability	109.3 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0000000090-207e04857b81f4337e50	2017-08-28	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	7	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Water	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0038578

DrugBank ID

DB02133

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Chlorophyll a

METLIN ID

Not Available

PubChem Compound

12085802

PDB ID

Not Available

ChEBI ID

18230

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Powers L, Pershan PS: Monodomain samples of dipalmitoyl phosphatidylcholine with varying concentrations of water and other ingredients. Biophys J. 1977 Nov;20(2):137-52. doi: 10.1016/S0006-3495(77)85540-9. [PubMed:911978 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Chlorophyll a (MMDBc0047972)

MOL for #<Metabolite:0x00007fdb402f1048>

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Structure for #<Metabolite:0x00007fdb402f1048>

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