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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:55:41 UTC

Update Date

2021-09-24 03:55:41 UTC

HMDB ID

HMDB0303697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Protochlorophyll a

Description

Based on a literature review very few articles have been published on magnesium(2+) ion 11,16-diethenyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2Z)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23),21-undecaen-23-ium-24,25-diide.

Structure

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


  Mrv1652309242105562D          

 65 73  0  0  0  0            999 V2000
   -3.5312   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -1.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.3070    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -4.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -5.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 28 54  2  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  0  0  0  0
 27 56  2  0  0  0  0
  5 56  1  0  0  0  0
  9 56  1  0  0  0  0
 23 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 22 62  1  0  0  0  0
 62 63  2  0  0  0  0
 19 63  1  0  0  0  0
 11 64  2  0  0  0  0
  8 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  RAD  2  20   2  26   2
M  END

HMDB0303697
     RDKit          3D
Protochlorophyll a
133139  0  0  0  0  0  0  0  0999 V2000
   -2.8996    3.3936   -4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    2.4436   -3.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.1633   -3.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    0.9017   -4.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.1152   -2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.1518   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -1.9840   -4.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -1.2113   -3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -0.4173   -1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -0.4041   -1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    0.6850    0.1765 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -6.8297   -0.1200    2.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -0.2452    2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    0.2708    2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    0.6301    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297    0.0469    0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.6451   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.7389    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    2.5062   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    3.2230    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2747    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.6212    1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    0.9610    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.0596    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.3097    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.9782   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -3.2592   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.5335    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -1.2512   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -0.8205   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.4280   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.6177   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.5916    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -0.4102    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -0.4035    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    0.8644    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317    1.3143    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.8394    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -0.2324    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -0.3316    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732   -0.6012   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2125   -0.7048   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2211    0.4569   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    1.7378    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    2.6932    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.1583   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -0.9063    4.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -1.2206    5.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5881   -1.1740    3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4740   -1.8880    4.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163   -2.8498    5.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9174   -0.6814    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1531   -0.6773    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   -0.6647    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6197   -1.2051   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1042   -0.9749   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3382   -1.4418   -2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -1.1886   -2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -1.7127   -3.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635   -2.6386   -4.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3177   -0.2173   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609    0.2118   -2.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9727    0.0399   -3.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4955   -0.0294    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6692    0.7263    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    3.4385   -4.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    3.0694   -5.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    4.3711   -4.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.0544   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.4694    3.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    1.8618   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    3.3149   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    3.6263   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    4.1200    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338   -0.1950    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.2797    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.7573    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -3.9529   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.0627   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -3.7818   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.8112    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.4800    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -2.2334   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.5844   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -0.7422   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -1.7117   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.6241   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    1.7988   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    2.5371   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    1.3853   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    1.5880    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0501    1.4471   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    0.6505   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65133  1  0
M  END


  Mrv1652309242105562D          

 65 73  0  0  0  0            999 V2000
   -3.5312   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -1.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9930    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4007    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.3070    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -0.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1427   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -4.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2863   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7152   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8599   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -5.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6596   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9299    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  2  0  0  0  0
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  5 56  1  0  0  0  0
  9 56  1  0  0  0  0
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 19 63  1  0  0  0  0
 11 64  2  0  0  0  0
  8 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  RAD  2  20   2  26   2
M  END
> <DATABASE_ID>
HMDB0303697

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1C(=O)C2=C3N4C(C=C5C(C=C)=C(C)C6=[N]5[Mg]44N5C(=CC7=[N]4C(C(CCC(=O)OC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C7C)=C13)C(C)=C(C=C)C5=C6)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C55H68N4O5.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;/h13-14,26,28-33,51H,1-2,15-25,27H2,3-12H3;/q-2;+2/b34-26-,42-28-,45-30-,46-29-;

> <INCHI_KEY>
KVVZXIKFBROVBL-ZVDHPXDYSA-N

> <FORMULA>
C55H68MgN4O5

> <MOLECULAR_WEIGHT>
889.477

> <EXACT_MASS>
888.50401301

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
109.91365675308693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.60

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
116.26

> <JCHEM_REFRACTIVITY>
272.3903000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303697
     RDKit          3D
Protochlorophyll a
133139  0  0  0  0  0  0  0  0999 V2000
   -2.8996    3.3936   -4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    2.4436   -3.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.1633   -3.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    0.9017   -4.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.1152   -2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.1518   -3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -1.9840   -4.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -1.2113   -3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
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HETATM   37  C   UNK     0       1.868 -13.188   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.202 -10.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.535 -11.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.869 -10.878   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.203 -11.648   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.203 -13.188   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.536 -10.878   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.870 -11.648   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.204 -10.878   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.537 -11.648   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.537 -13.188   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.871 -10.878   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.205 -11.648   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.538 -10.878   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.872 -11.648   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.206 -10.878   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.872 -13.188   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.608  -4.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.378  -5.908   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.943  -0.899   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.205  -2.025   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.975  -3.359   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.831  -0.618   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.338  -0.298   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.368  -1.442   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.687   0.412   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.426   1.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.587   2.893   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.603   4.050   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   56                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   64                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   63                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   10   22   26                                             
CONECT   22   21   23   62                                                  
CONECT   23   22   24   57                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   54                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   28   25   55                                                  
CONECT   55   54                                                            
CONECT   56   27    5    9                                                  
CONECT   57   23   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   22   63                                                  
CONECT   63   62   19                                                       
CONECT   64   11    8   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

COMPND    HMDB0303697
HETATM    1  C1  UNL     1      -2.900   3.394  -4.740  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.573   2.444  -3.724  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.082   1.163  -3.846  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.809   0.902  -4.846  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.788   0.115  -2.832  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.367  -1.152  -3.464  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.819  -1.984  -4.188  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.784  -1.211  -3.031  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.939  -0.417  -1.932  1.00  0.00           C  
HETATM   10  N1  UNL     1      -6.172  -0.404  -1.497  1.00  0.00           N  
HETATM   11 MG1  UNL     1      -6.807   0.685   0.177  1.00  0.00          MG  
HETATM   12  N2  UNL     1      -6.830  -0.120   2.077  1.00  0.00           N  
HETATM   13  C7  UNL     1      -5.849  -0.245   2.965  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.643   0.271   2.902  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.020   0.630   1.664  1.00  0.00           C  
HETATM   16  N3  UNL     1      -4.230   0.047   0.611  1.00  0.00           N  
HETATM   17  C10 UNL     1      -3.470   0.645  -0.425  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.708   1.739   0.181  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.756   2.506  -0.639  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.726   3.223   0.159  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.124   2.275   0.951  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.794   2.621   1.950  1.00  0.00           O  
HETATM   23  O5  UNL     1       0.136   0.961   0.514  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.898  -0.060   1.184  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.765  -1.310   0.437  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.747  -1.978  -0.093  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.556  -3.259  -0.855  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.166  -1.534   0.046  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.794  -1.251  -1.281  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.195  -0.820  -1.323  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.647   0.428  -0.705  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.890   1.618  -1.321  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.674   0.592   0.758  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.536  -0.410   1.477  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.971  -0.404   1.094  1.00  0.00           C  
HETATM   36  C27 UNL     1       8.698   0.864   1.331  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.732   1.314   2.752  1.00  0.00           C  
HETATM   38  C29 UNL     1      10.137   0.839   0.776  1.00  0.00           C  
HETATM   39  C30 UNL     1      10.945  -0.232   1.399  1.00  0.00           C  
HETATM   40  C31 UNL     1      12.367  -0.332   0.987  1.00  0.00           C  
HETATM   41  C32 UNL     1      12.673  -0.601  -0.447  1.00  0.00           C  
HETATM   42  C33 UNL     1      14.213  -0.705  -0.627  1.00  0.00           C  
HETATM   43  C34 UNL     1      12.221   0.457  -1.419  1.00  0.00           C  
HETATM   44  C35 UNL     1      -3.041   1.738   1.446  1.00  0.00           C  
HETATM   45  C36 UNL     1      -2.573   2.693   2.477  1.00  0.00           C  
HETATM   46  C37 UNL     1      -3.673   0.158  -1.650  1.00  0.00           C  
HETATM   47  C38 UNL     1      -6.276  -0.906   4.151  1.00  0.00           C  
HETATM   48  C39 UNL     1      -5.462  -1.221   5.377  1.00  0.00           C  
HETATM   49  C40 UNL     1      -7.588  -1.174   3.941  1.00  0.00           C  
HETATM   50  C41 UNL     1      -8.474  -1.888   4.861  1.00  0.00           C  
HETATM   51  C42 UNL     1      -8.016  -2.850   5.629  1.00  0.00           C  
HETATM   52  C43 UNL     1      -7.917  -0.681   2.668  1.00  0.00           C  
HETATM   53  C44 UNL     1      -9.153  -0.677   2.219  1.00  0.00           C  
HETATM   54  C45 UNL     1      -9.399  -0.665   0.790  1.00  0.00           C  
HETATM   55  N4  UNL     1      -8.620  -1.205  -0.022  1.00  0.00           N  
HETATM   56  C46 UNL     1      -9.104  -0.975  -1.325  1.00  0.00           C  
HETATM   57  C47 UNL     1      -8.338  -1.442  -2.318  1.00  0.00           C  
HETATM   58  C48 UNL     1      -6.916  -1.189  -2.297  1.00  0.00           C  
HETATM   59  C49 UNL     1      -6.036  -1.713  -3.280  1.00  0.00           C  
HETATM   60  C50 UNL     1      -6.364  -2.639  -4.392  1.00  0.00           C  
HETATM   61  C51 UNL     1     -10.318  -0.217  -1.232  1.00  0.00           C  
HETATM   62  C52 UNL     1     -11.161   0.212  -2.315  1.00  0.00           C  
HETATM   63  C53 UNL     1     -10.973   0.040  -3.594  1.00  0.00           C  
HETATM   64  C54 UNL     1     -10.495  -0.029   0.079  1.00  0.00           C  
HETATM   65  C55 UNL     1     -11.669   0.726   0.598  1.00  0.00           C  
HETATM   66  H1  UNL     1      -3.994   3.438  -4.892  1.00  0.00           H  
HETATM   67  H2  UNL     1      -2.473   3.069  -5.732  1.00  0.00           H  
HETATM   68  H3  UNL     1      -2.460   4.371  -4.459  1.00  0.00           H  
HETATM   69  H4  UNL     1      -1.738  -0.054  -2.648  1.00  0.00           H  
HETATM   70  H5  UNL     1      -4.055   0.469   3.854  1.00  0.00           H  
HETATM   71  H6  UNL     1      -1.207   1.862  -1.356  1.00  0.00           H  
HETATM   72  H7  UNL     1      -2.317   3.315  -1.204  1.00  0.00           H  
HETATM   73  H8  UNL     1       0.016   3.626  -0.640  1.00  0.00           H  
HETATM   74  H9  UNL     1      -1.020   4.120   0.681  1.00  0.00           H  
HETATM   75  H10 UNL     1       0.334  -0.195   2.162  1.00  0.00           H  
HETATM   76  H11 UNL     1       1.877   0.280   1.461  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.244  -1.757   0.289  1.00  0.00           H  
HETATM   78  H13 UNL     1       2.408  -3.953  -0.644  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.545  -3.063  -1.956  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.626  -3.782  -0.578  1.00  0.00           H  
HETATM   81  H16 UNL     1       3.320  -0.811   0.819  1.00  0.00           H  
HETATM   82  H17 UNL     1       3.695  -2.480   0.424  1.00  0.00           H  
HETATM   83  H18 UNL     1       3.724  -2.233  -1.858  1.00  0.00           H  
HETATM   84  H19 UNL     1       3.120  -0.584  -1.914  1.00  0.00           H  
HETATM   85  H20 UNL     1       5.471  -0.742  -2.435  1.00  0.00           H  
HETATM   86  H21 UNL     1       5.827  -1.712  -1.017  1.00  0.00           H  
HETATM   87  H22 UNL     1       6.714   0.624  -1.070  1.00  0.00           H  
HETATM   88  H23 UNL     1       3.941   1.799  -0.804  1.00  0.00           H  
HETATM   89  H24 UNL     1       5.497   2.537  -1.245  1.00  0.00           H  
HETATM   90  H25 UNL     1       4.793   1.385  -2.387  1.00  0.00           H  
HETATM   91  H26 UNL     1       6.248   1.588   0.922  1.00  0.00           H  
HETATM   92  H27 UNL     1       4.746   0.783   1.279  1.00  0.00           H  
HETATM   93  H28 UNL     1       6.153  -1.457   1.286  1.00  0.00           H  
HETATM   94  H29 UNL     1       6.368  -0.252   2.573  1.00  0.00           H  
HETATM   95  H30 UNL     1       8.031  -0.701   0.019  1.00  0.00           H  
HETATM   96  H31 UNL     1       8.537  -1.222   1.633  1.00  0.00           H  
HETATM   97  H32 UNL     1       8.225   1.700   0.736  1.00  0.00           H  
HETATM   98  H33 UNL     1       9.682   1.883   2.907  1.00  0.00           H  
HETATM   99  H34 UNL     1       8.734   0.513   3.495  1.00  0.00           H  
HETATM  100  H35 UNL     1       7.927   2.073   2.937  1.00  0.00           H  
HETATM  101  H36 UNL     1      10.586   1.828   0.851  1.00  0.00           H  
HETATM  102  H37 UNL     1       9.968   0.602  -0.309  1.00  0.00           H  
HETATM  103  H38 UNL     1      10.479  -1.241   1.130  1.00  0.00           H  
HETATM  104  H39 UNL     1      10.840  -0.243   2.531  1.00  0.00           H  
HETATM  105  H40 UNL     1      12.900   0.646   1.243  1.00  0.00           H  
HETATM  106  H41 UNL     1      12.871  -1.112   1.627  1.00  0.00           H  
HETATM  107  H42 UNL     1      12.286  -1.590  -0.767  1.00  0.00           H  
HETATM  108  H43 UNL     1      14.711   0.221  -0.291  1.00  0.00           H  
HETATM  109  H44 UNL     1      14.440  -0.838  -1.698  1.00  0.00           H  
HETATM  110  H45 UNL     1      14.517  -1.576  -0.005  1.00  0.00           H  
HETATM  111  H46 UNL     1      11.372   0.105  -2.065  1.00  0.00           H  
HETATM  112  H47 UNL     1      12.050   1.447  -0.964  1.00  0.00           H  
HETATM  113  H48 UNL     1      13.097   0.650  -2.127  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.634   3.760   2.163  1.00  0.00           H  
HETATM  115  H50 UNL     1      -3.398   2.678   3.295  1.00  0.00           H  
HETATM  116  H51 UNL     1      -1.693   2.401   3.037  1.00  0.00           H  
HETATM  117  H52 UNL     1      -4.948  -2.176   5.312  1.00  0.00           H  
HETATM  118  H53 UNL     1      -4.754  -0.362   5.513  1.00  0.00           H  
HETATM  119  H54 UNL     1      -6.156  -1.141   6.240  1.00  0.00           H  
HETATM  120  H55 UNL     1      -9.516  -1.591   4.882  1.00  0.00           H  
HETATM  121  H56 UNL     1      -7.006  -3.210   5.674  1.00  0.00           H  
HETATM  122  H57 UNL     1      -8.701  -3.384   6.324  1.00  0.00           H  
HETATM  123  H58 UNL     1     -10.018  -0.670   2.922  1.00  0.00           H  
HETATM  124  H59 UNL     1      -8.901  -1.976  -3.066  1.00  0.00           H  
HETATM  125  H60 UNL     1      -5.631  -2.580  -5.191  1.00  0.00           H  
HETATM  126  H61 UNL     1      -6.583  -3.663  -4.029  1.00  0.00           H  
HETATM  127  H62 UNL     1      -7.333  -2.258  -4.830  1.00  0.00           H  
HETATM  128  H63 UNL     1     -12.100   0.753  -2.061  1.00  0.00           H  
HETATM  129  H64 UNL     1     -10.150  -0.453  -4.045  1.00  0.00           H  
HETATM  130  H65 UNL     1     -11.723   0.433  -4.306  1.00  0.00           H  
HETATM  131  H66 UNL     1     -11.649   1.795   0.367  1.00  0.00           H  
HETATM  132  H67 UNL     1     -11.722   0.644   1.721  1.00  0.00           H  
HETATM  133  H68 UNL     1     -12.595   0.265   0.224  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   46   69
CONECT    6    7    7    8
CONECT    8    9    9   59
CONECT    9   10   46
CONECT   10   11   58
CONECT   11   12
CONECT   12   13   52
CONECT   13   14   14   47
CONECT   14   15   70
CONECT   15   16   16   44
CONECT   16   17
CONECT   17   18   46   46
CONECT   18   19   44   44
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   75   76
CONECT   25   26   26   77
CONECT   26   27   28
CONECT   27   78   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32   33   87
CONECT   32   88   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   38   97
CONECT   37   98   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42   43  107
CONECT   42  108  109  110
CONECT   43  111  112  113
CONECT   44   45
CONECT   45  114  115  116
CONECT   47   48   49   49
CONECT   48  117  118  119
CONECT   49   50   52
CONECT   50   51   51  120
CONECT   51  121  122
CONECT   52   53   53
CONECT   53   54  123
CONECT   54   55   55   64
CONECT   55   56
CONECT   56   57   57   61
CONECT   57   58  124
CONECT   58   59   59
CONECT   59   60
CONECT   60  125  126  127
CONECT   61   62   64   64
CONECT   62   63   63  128
CONECT   63  129  130
CONECT   64   65
CONECT   65  131  132  133
END

HMDB0303697
     RDKit          3D
Protochlorophyll a
133139  0  0  0  0  0  0  0  0999 V2000
   -2.8996    3.3936   -4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₅H₆₈MgN₄O₅

Average Molecular Weight

889.477

Monoisotopic Molecular Weight

888.50401301

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(=O)C2=C3N4C(C=C5C(C=C)=C(C)C6=[N]5[Mg]44N5C(=CC7=[N]4C(C(CCC(=O)OC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C7C)=C13)C(C)=C(C=C)C5=C6)=C2C

InChI Identifier

InChI=1S/C55H68N4O5.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;/h13-14,26,28-33,51H,1-2,15-25,27H2,3-12H3;/q-2;+2/b34-26-,42-28-,45-30-,46-29-;

InChI Key

KVVZXIKFBROVBL-ZVDHPXDYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.6	ALOGPS
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.26 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	272.39 m³·mol⁻¹	ChemAxon
Polarizability	109.91 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	327.294	32859911
AllCCS	[M+H-H2O]+	327.03	32859911
AllCCS	[M+Na]+	327.581	32859911
AllCCS	[M+NH4]+	327.519	32859911
AllCCS	[M-H]-	216.379	32859911
AllCCS	[M+Na-2H]-	221.759	32859911
AllCCS	[M+HCOO]-	227.692	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Protochlorophyll a (HMDB0303697)

MOL for HMDB0303697 (Protochlorophyll a)

3D MOL for HMDB0303697 (Protochlorophyll a)

3D SDF for HMDB0303697 (Protochlorophyll a)

3D-SDF for HMDB0303697 (Protochlorophyll a)

PDB for HMDB0303697 (Protochlorophyll a)

3D PDB for HMDB0303697 (Protochlorophyll a)

SMILES for HMDB0303697 (Protochlorophyll a)

INCHI for HMDB0303697 (Protochlorophyll a)

Structure for HMDB0303697 (Protochlorophyll a)

3D Structure for HMDB0303697 (Protochlorophyll a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices