MiMeDB: Showing metabocard for Protochlorophyllide (MMDBc0047971)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:19:50 UTC

Update Date

2024-04-30 20:34:29 UTC

Metabolite ID

MMDBc0047971

Metabolite Identification

Common Name

Protochlorophyllide

Description

Protochlorophyllide is found in fruits. Protochlorophyllide is isolated from the seed husks of Cucurbita pepo Chlorophyll itself is bound to proteins and can transfer the absorbed energy in the required direction. Protochlorophyllide, differently, mostly occurs in the free form and under light conditions acts 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 D-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. Despite of numerous past attempts to find the mutant that overacumulates protochlorophyllide under usual conditions, only one such gene (flu) is currently (2009) known. Flu (first described in ) is a nuclear - encoded, chloroplast - located protein that appears containing only protein - protein interaction sites. It is currently not know which other proteins interact through this linker. The regulatory protein is a transmembrane protein that is located in the thylakoid membrane. Later it was discovered that Tigrina mutants in barley, known long time ago, are also mutated in the same gene It is not obvious why no mutants of any other gene were observed; maybe mutations in other proteins, involved into the regulatory chain, are fatal. Flu is a single gene, not a member of the gene family. Protochlorophyllide , more accurate monovinyl protochlorophyllide, is an immediate precursor of chlorophyll a that lacks the phytol side chain of chlorophyll. Unlike chlorophyll, protochlorophyllide is highly fluorescent; mutants that accumulate it glow in red if irradiated by the blue lightIn Angiosperms, the last step, conversion of protochlorophyllide to chlorophyll, is light - dependent and such plants are pale (etiolated) if grown in the darkness. Gymnosperms, algae, and photosynthetic bacteria additionally have another, light - independent enzyme and grow green in the darkness as well. The enzyme that converts protochlorophyllide to chlorophyll is protochlorophyllide reductase , EC 1.3.1.33. There are two structurally unrelated proteins with this activity: the light - dependent and the dark - operative. The light dependent reductase needs light to operate. The dark - operative version is a completely different protein, consisting of three subunits that exhibit significant sequence similarity to the three subunits of nitrogenase, which catalyzes the formation of ammonia from dinitrogen. This enzyme might be evolutionary older but (being similar to nitrogenase) is highly sensitive to free oxygen and does not work if its concentration exceeds about 3 %. Hence the alternative, light dependent version needed to evolve

Structure

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


  Mrv1652306061823252D          

 45 53  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
    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
   -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
    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
   -1.4400   -2.0453    0.0000 C   0  0  0  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
   -2.0244   -1.4609    0.0000 C   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
    2.8631   -1.6744    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
   -2.8213    1.6744    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
    3.4464    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 15  1  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
 22  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  2  0  0  0  0
 16  4  1  0  0  0  0
  5  6  2  0  0  0  0
 12  5  1  0  0  0  0
 21  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 24  1  0  0  0  0
 25  8  2  0  0  0  0
 13  8  1  0  0  0  0
  9 24  2  0  0  0  0
 14  9  1  0  0  0  0
 32  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  2  0  0  0  0
 38 10  1  0  0  0  0
 23 13  1  0  0  0  0
 18 15  2  0  0  0  0
 16 21  2  0  0  0  0
 17 25  1  0  0  0  0
 38 32  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 28 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  6  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
 34 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 36  2  0  0  0  0
 31 39  1  0  0  0  0
 17 40  1  0  0  0  0
 38 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 21 45  1  0  0  0  0
 44 45  1  0  0  0  0
 12 23  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  3  12   1  14   1  23  -2
M  END

HMDB0031148
     RDKit          3D
Protochlorophyllide
 77 85  0  0  0  0  0  0  0  0999 V2000
   -4.3473   -5.5494    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.3815    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -3.6536    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -4.1416    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -5.5912    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -3.0722   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.9924   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.2755    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.4568   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.0159   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.6378   -0.1949 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0357    1.9587    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    2.9104    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.6671    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.6071    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    5.0262    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.0149    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    1.7353    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.5413    0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -0.1543    0.0282 Mg  0  0  0  0  0  4  0  0  0  0  0  0
    0.9057   -0.8036   -0.3134 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1580   -1.9460   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -3.1154   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0128   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -3.1873   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -0.8713   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.6588   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.7776    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -2.1357    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -2.4105    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -3.0817    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.0509   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    1.0413    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    1.8041    1.1222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2036    2.3989    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.5088   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.8027    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    3.3612   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    3.0920    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    3.9992    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    2.0843   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    3.3197   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    4.3521   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.8924   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.5644   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -6.0731    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -6.0214    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -3.8852   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -6.1460   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -5.8880    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -5.6837   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.8941   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    3.8818    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    5.2092    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    5.6937    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.1400    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -4.0354   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -3.7622   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -3.8521   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -2.8722   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5193   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.2043   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.0162    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.7272    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -3.6707    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3777    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    2.5687   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    3.6067   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    4.2540   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    3.0187   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    3.7110    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    4.0260   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    4.4621   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    5.3444   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.3851   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.3598   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194    0.5393    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
  8  3  1  0
 44 10  1  0
 23  6  2  0
 20  7  1  0
 32 21  1  0
 20 11  1  0
 19 14  1  0
 39 17  1  0
 33 18  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
 34 66  1  1
 38 67  1  0
 38 68  1  0
 38 69  1  0
 42 70  1  0
 42 71  1  0
 43 72  1  0
 43 73  1  0
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
M  CHG  3  11   1  20  -2  21   1
M  END


  Mrv1652306061823252D          

 45 53  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
    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
   -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
    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
   -1.4400   -2.0453    0.0000 C   0  0  0  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
   -2.0244   -1.4609    0.0000 C   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
    2.8631   -1.6744    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
   -2.8213    1.6744    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
    3.4464    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 15  1  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
 22  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  2  0  0  0  0
 16  4  1  0  0  0  0
  5  6  2  0  0  0  0
 12  5  1  0  0  0  0
 21  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 24  1  0  0  0  0
 25  8  2  0  0  0  0
 13  8  1  0  0  0  0
  9 24  2  0  0  0  0
 14  9  1  0  0  0  0
 32  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  2  0  0  0  0
 38 10  1  0  0  0  0
 23 13  1  0  0  0  0
 18 15  2  0  0  0  0
 16 21  2  0  0  0  0
 17 25  1  0  0  0  0
 38 32  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 28 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  6  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
 34 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 36  2  0  0  0  0
 31 39  1  0  0  0  0
 17 40  1  0  0  0  0
 38 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 21 45  1  0  0  0  0
 44 45  1  0  0  0  0
 12 23  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  3  12   1  14   1  23  -2
M  END
> <DATABASE_ID>
MMDBc0047971

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C2=[N+]3C1=CC1=C(C)C4=C5N1[Mg--]31N3C(=CC6=[N+]1C(C(CCC(O)=O)=C6C)=C5[C@@H](C(=O)OC)C4=O)C(C)=C(C=C)C3=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1

> <INCHI_KEY>
QBPCOMNNISRCTC-KKNVGXODSA-L

> <FORMULA>
C35H32MgN4O5

> <MOLECULAR_WEIGHT>
612.969

> <EXACT_MASS>
612.22231185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78272664391274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-23-(2-carboxyethyl)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-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),4(24),8,10,12,14(26),15,17,19,21(25),22-undecaene-25,26-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.0905483829434921

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.28009673346719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677591065007655

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12791069697667

> <JCHEM_POLAR_SURFACE_AREA>
98.29

> <JCHEM_REFRACTIVITY>
173.94420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-23-(2-carboxyethyl)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-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),4(24),8,10,12,14(26),15,17,19,21(25),22-undecaene-25,26-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031148
     RDKit          3D
Protochlorophyllide
 77 85  0  0  0  0  0  0  0  0999 V2000
   -4.3473   -5.5494    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.3815    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -3.6536    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -4.1416    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -5.5912    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -3.0722   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.9924   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.2755    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.4568   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.0159   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.6378   -0.1949 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0357    1.9587    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    2.9104    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.6671    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.6071    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    5.0262    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.0149    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    1.7353    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.5413    0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -0.1543    0.0282 Mg  0  0  0  0  0  4  0  0  0  0  0  0
    0.9057   -0.8036   -0.3134 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1580   -1.9460   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -3.1154   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0128   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -3.1873   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -0.8713   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.6588   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.7776    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -2.1357    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -2.4105    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -3.0817    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.0509   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    1.0413    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    1.8041    1.1222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2036    2.3989    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.5088   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.8027    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    3.3612   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    3.0920    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    3.9992    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    2.0843   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    3.3197   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    4.3521   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.8924   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.5644   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -6.0731    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -6.0214    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -3.8852   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -6.1460   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -5.8880    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -5.6837   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.8941   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    3.8818    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    5.2092    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    5.6937    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.1400    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -4.0354   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -3.7622   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -3.8521   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -2.8722   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5193   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.2043   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.0162    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.7272    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -3.6707    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3777    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    2.5687   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    3.6067   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    4.2540   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    3.0187   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    3.7110    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    4.0260   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    4.4621   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    5.3444   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.3851   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.3598   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194    0.5393    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
  8  3  1  0
 44 10  1  0
 23  6  2  0
 20  7  1  0
 32 21  1  0
 20 11  1  0
 19 14  1  0
 39 17  1  0
 33 18  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
 34 66  1  1
 38 67  1  0
 38 68  1  0
 38 69  1  0
 42 70  1  0
 42 71  1  0
 43 72  1  0
 43 73  1  0
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
M  CHG  3  11   1  20  -2  21   1
M  END

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       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   23 Mg   UNK     0       0.000   0.000   0.000  0.00  0.00          Mg-2
HETATM   24  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.329  -5.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.099  -6.717   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.399  -5.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.911  -6.717   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.371  -6.717   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.399  -8.051   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.688  -5.358   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.022  -6.128   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.022  -7.668   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.688  -8.438   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.355  -8.438   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.939  -8.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.433   2.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
CONECT    1   22   15   11                                                  
CONECT    2    3   22   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3   12   16                                                  
CONECT    5    6   12   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6   13   17                                                  
CONECT    8   24   25   13                                                  
CONECT    9   24   14   32                                                  
CONECT   10   11   14   38                                                  
CONECT   11    1   10                                                       
CONECT   12    4    5   23                                                  
CONECT   13    7    8   23                                                  
CONECT   14    9   10   23                                                  
CONECT   15    1   18   42                                                  
CONECT   16    4   21   43                                                  
CONECT   17    7   25   40                                                  
CONECT   18    2   15   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   16   45                                                  
CONECT   22    1    2   23                                                  
CONECT   23   13   22   12   14                                             
CONECT   24    8    9   28                                                  
CONECT   25    8   17   26                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   24   26   30                                                  
CONECT   29   30                                                            
CONECT   30   28   29   31                                                  
CONECT   31   30   39                                                       
CONECT   32    9   38   33                                                  
CONECT   33   34   32                                                       
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   32   41                                                  
CONECT   39   31                                                            
CONECT   40   17                                                            
CONECT   41   38                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   45                                                            
CONECT   45   21   44                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

COMPND    HMDB0031148
HETATM    1  C1  UNL     1      -4.347  -5.549   0.947  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.289  -4.381   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.044  -3.654   0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.763  -4.142   0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.335  -5.591   0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.909  -3.072  -0.057  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.661  -1.992  -0.047  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.930  -2.275   0.043  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.910  -1.457  -0.396  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.721  -0.016  -0.487  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.707   0.638  -0.195  1.00  0.00           N1+
HETATM   12  C10 UNL     1      -3.036   1.959   0.053  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.286   2.910   0.571  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.913   2.667   0.932  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.024   3.607   1.319  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.205   5.026   1.643  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.272   3.015   1.372  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.019   1.735   1.006  1.00  0.00           C  
HETATM   19  N3  UNL     1      -0.228   1.541   0.777  1.00  0.00           N  
HETATM   20 MG1  UNL     1      -0.924  -0.154   0.028  1.00  0.00          MG2-
HETATM   21  N4  UNL     1       0.906  -0.804  -0.313  1.00  0.00           N1+
HETATM   22  C17 UNL     1       1.158  -1.946  -0.759  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.285  -3.115  -0.649  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.575  -2.013  -1.035  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.302  -3.187  -1.656  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.165  -0.871  -0.676  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.600  -0.659  -0.849  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.443  -0.778   0.392  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.296  -2.136   0.982  1.00  0.00           C  
HETATM   30  O1  UNL     1       4.238  -2.411   1.586  1.00  0.00           O  
HETATM   31  O2  UNL     1       6.284  -3.082   0.878  1.00  0.00           O  
HETATM   32  C25 UNL     1       2.080  -0.051  -0.173  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.193   1.041   0.599  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.325   1.804   1.122  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.204   2.399   0.052  1.00  0.00           C  
HETATM   36  O3  UNL     1       3.714   2.509  -1.087  1.00  0.00           O  
HETATM   37  O4  UNL     1       5.476   2.803   0.323  1.00  0.00           O  
HETATM   38  C29 UNL     1       6.224   3.361  -0.768  1.00  0.00           C  
HETATM   39  C30 UNL     1       2.678   3.092   1.654  1.00  0.00           C  
HETATM   40  O5  UNL     1       3.287   3.999   2.212  1.00  0.00           O  
HETATM   41  C31 UNL     1      -4.465   2.084  -0.186  1.00  0.00           C  
HETATM   42  C32 UNL     1      -5.305   3.320  -0.098  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.741   4.352  -1.062  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.863   0.892  -0.515  1.00  0.00           C  
HETATM   45  C35 UNL     1      -6.286   0.564  -0.879  1.00  0.00           C  
HETATM   46  H1  UNL     1      -3.508  -6.073   1.314  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.324  -6.021   1.068  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.208  -3.885  -0.001  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.009  -6.146  -0.486  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.197  -5.888   1.181  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.317  -5.684  -0.346  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.835  -1.894  -0.691  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.686   3.882   0.731  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.315   5.209   2.603  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.093   5.694   0.825  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.315   5.140   1.824  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.612  -4.035  -1.059  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.812  -3.762  -0.880  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.510  -3.852  -2.112  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.921  -2.872  -2.488  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.985  -1.519  -1.501  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.867   0.204  -1.497  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.341  -0.016   1.147  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.534  -0.727   0.091  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.463  -3.671   0.101  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.864   1.378   1.962  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.395   2.569  -1.537  1.00  0.00           H  
HETATM   68  H23 UNL     1       7.223   3.607  -0.351  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.721   4.254  -1.170  1.00  0.00           H  
HETATM   70  H25 UNL     1      -6.312   3.019  -0.368  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.175   3.711   0.925  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.756   4.026  -1.469  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.437   4.462  -1.899  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.632   5.344  -0.592  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.601   1.385  -1.542  1.00  0.00           H  
HETATM   76  H31 UNL     1      -6.307  -0.360  -1.486  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.919   0.539   0.002  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7   23   23
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   52
CONECT   10   11   11   44
CONECT   11   12   20
CONECT   12   13   13   41
CONECT   13   14   53
CONECT   14   15   15   19
CONECT   15   16   17
CONECT   16   54   55   56
CONECT   17   18   18   39
CONECT   18   19   33
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   32
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   26   26
CONECT   25   58   59   60
CONECT   26   27   32
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   29   30   30   31
CONECT   31   65
CONECT   32   33   33
CONECT   33   34
CONECT   34   35   39   66
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   67   68   69
CONECT   39   40   40
CONECT   41   42   44   44
CONECT   42   43   70   71
CONECT   43   72   73   74
CONECT   44   45
CONECT   45   75   76   77
END

HMDB0031148
     RDKit          3D
Protochlorophyllide
 77 85  0  0  0  0  0  0  0  0999 V2000
   -4.3473   -5.5494    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.3815    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -3.6536    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -4.1416    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -5.5912    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -3.0722   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.9924   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -2.2755    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.4568   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.0159   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.6378   -0.1949 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0357    1.9587    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    2.9104    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    2.6671    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    3.6071    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    5.0262    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    3.0149    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    1.7353    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    1.5413    0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -0.1543    0.0282 Mg  0  0  0  0  0  4  0  0  0  0  0  0
    0.9057   -0.8036   -0.3134 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.1580   -1.9460   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -3.1154   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0128   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -3.1873   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -0.8713   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.6588   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.7776    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -2.1357    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -2.4105    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -3.0817    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.0509   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    1.0413    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    1.8041    1.1222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2036    2.3989    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.5088   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.8027    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    3.3612   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    3.0920    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    3.9992    2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    2.0843   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    3.3197   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    4.3521   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    0.8924   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    0.5644   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -6.0731    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -6.0214    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -3.8852   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -6.1460   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -5.8880    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -5.6837   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.8941   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    3.8818    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    5.2092    2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    5.6937    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    5.1400    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -4.0354   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -3.7622   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -3.8521   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -2.8722   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5193   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.2043   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.0162    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -0.7272    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -3.6707    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.3777    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    2.5687   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    3.6067   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    4.2540   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    3.0187   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    3.7110    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    4.0260   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    4.4621   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    5.3444   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    1.3851   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -0.3598   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194    0.5393    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
  8  3  1  0
 44 10  1  0
 23  6  2  0
 20  7  1  0
 32 21  1  0
 20 11  1  0
 19 14  1  0
 39 17  1  0
 33 18  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  9 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
 34 66  1  1
 38 67  1  0
 38 68  1  0
 38 69  1  0
 42 70  1  0
 42 71  1  0
 43 72  1  0
 43 73  1  0
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
M  CHG  3  11   1  20  -2  21   1
M  END

Synonyms

Value	Source
Protochlorophyllide a	ChEBI
{3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	ChEBI

Molecular Formula

C₃₅H₃₂MgN₄O₅

Average Mass

612.969

Monoisotopic Mass

612.22231185

IUPAC Name

(5R)-23-(2-carboxyethyl)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-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),4(24),8,10,12,14(26),15,17,19,21(25),22-undecaene-25,26-bis(ylium)-1,1-diuide

Traditional Name

CAS Registry Number

14751-08-7

SMILES

CCC1=C(C)C2=[N+]3C1=CC1=C(C)C4=C5N1[Mg--]31N3C(=CC6=[N+]1C(C(CCC(O)=O)=C6C)=C5[C@@H](C(=O)OC)C4=O)C(C)=C(C=C)C3=C2

InChI Identifier

InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1

InChI Key

QBPCOMNNISRCTC-KKNVGXODSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metalloporphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.091	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.94 m³·mol⁻¹	ChemAxon
Polarizability	69.78 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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
Archaea	Euryarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

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

HMDB0031148

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00057075

Chemspider ID

388880

KEGG Compound ID

C02880

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Protochlorophyllide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16673

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Meskauskiene R, Nater M, Goslings D, Kessler F, op den Camp R, Apel K: FLU: a negative regulator of chlorophyll biosynthesis in Arabidopsis thaliana. Proc Natl Acad Sci U S A. 2001 Oct 23;98(22):12826-31. doi: 10.1073/pnas.221252798. Epub 2001 Oct 16. [PubMed:11606728 ]
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 Protochlorophyllide (MMDBc0047971)

MOL for #<Metabolite:0x00007fecf07b5b08>

3D MOL for #<Metabolite:0x00007fecf07b5b08>

3D SDF for #<Metabolite:0x00007fecf07b5b08>

3D-SDF for #<Metabolite:0x00007fecf07b5b08>

PDB for #<Metabolite:0x00007fecf07b5b08>

3D PDB for #<Metabolite:0x00007fecf07b5b08>

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Structure for #<Metabolite:0x00007fecf07b5b08>

3D Structure for #<Metabolite:0x00007fecf07b5b08>