Hmdb loader

Showing metabocard for geranylgeranyl-chlorophyll a (HMDB0304370)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:16:08 UTC
Update Date2021-09-24 09:16:08 UTC
HMDB IDHMDB0304370
Secondary Accession NumbersNone
Metabolite Identification
Common Namegeranylgeranyl-chlorophyll a
Description Geranylgeranyl-chlorophyll a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Geranylgeranyl-chlorophyll a can be found in a number of food items such as gram bean, safflower, tea, and half-highbush blueberry, which makes geranylgeranyl-chlorophyll a a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304370 (geranylgeranyl-chlorophyll a)


  Mrv1533007131517142D          

 70 74  0  0  1  0            999 V2000
    9.1152    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    7.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1255    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    6.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822    3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7987    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4720    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917    5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    5.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306    4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3089    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    2.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    3.1588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9889    0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    4.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    3.3369    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   12.4516    5.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    6.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    4.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 14  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 18  2  0  0  0  0
 32  5  1  0  0  0  0
 32 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  6  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34  7  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  2  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 13  1  0  0  0  0
 39 35  2  0  0  0  0
 40 14  1  0  0  0  0
 40 36  1  0  0  0  0
 41 24  1  0  0  0  0
 41 37  1  0  0  0  0
 42 28  2  0  0  0  0
 42 35  1  0  0  0  0
 43 29  1  0  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 44 37  1  0  0  0  0
 45 30  2  0  0  0  0
 45 38  1  0  0  0  0
 46 29  2  0  0  0  0
 46 39  1  0  0  0  0
 47 30  1  0  0  0  0
 47 40  2  0  0  0  0
 48 25  1  0  0  0  0
 49 38  2  0  0  0  0
 51 50  1  0  0  0  0
 52 41  1  0  0  0  0
 52 50  2  0  0  0  0
 53 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 49  1  0  0  0  0
 54 51  2  0  0  0  0
 55 51  1  0  0  0  0
 56 42  1  0  0  0  0
 56 46  1  0  0  0  0
 57 43  1  0  0  0  0
 57 47  1  0  0  0  0
 58 44  2  0  0  0  0
 58 52  1  0  0  0  0
 59 45  1  0  0  0  0
 59 53  2  0  0  0  0
 60 48  2  0  0  0  0
 61 54  1  0  0  0  0
 62 55  2  0  0  0  0
 63 12  1  0  0  0  0
 63 55  1  0  0  0  0
 64 27  1  0  0  0  0
 64 48  1  0  0  0  0
 66 20  1  0  0  0  0
 67 22  1  0  0  0  0
 68 26  1  0  0  0  0
 69 37  1  0  0  0  0
 70 41  1  0  0  0  0
M  CHG  3  56  -1  61  -1  65   2
M  END
Download

3D MOL for HMDB0304370 (geranylgeranyl-chlorophyll a)

HMDB0304370
     RDKit          3D
geranylgeranyl-chlorophyll a
131135  0  0  0  0  0  0  0  0999 V2000
   -9.3668    3.0994    6.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    2.7264    5.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220    2.3048    4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    2.0316    4.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    2.0873    6.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108    1.6733    3.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    1.3250    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.6374    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -0.4094    1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -0.9905    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514   -1.9560   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -1.8019   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.8801   -0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249   -1.3159   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.4076   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    0.6196   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0536    0.6013    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3868    1.7964    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746    2.2561    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    2.1154    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835    1.7474    2.5483 N   0  0  0  0  0  2  0  0  0  0  0  0
   -9.6941    2.6157   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1491    4.0604   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5292    1.8813   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7312    2.3325   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424    2.6156   -3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856   -2.6588   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556   -3.5228   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -2.9623   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -3.9051   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -5.1829   -1.7975 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3289   -3.3199   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.9706    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -3.4493    1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -5.2395   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -5.9263    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3554    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.0371   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.0095   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.9092   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -2.9150   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.5930    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -2.2629    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -2.3530    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.8228   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.9796   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.1100   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.8224   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.1011   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.7565   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.0450   -2.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -1.0628   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    0.1877   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    0.2501   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780   -0.6917   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -2.0891   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302   -0.4103   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957    1.0123   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1106    1.8356    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948    2.6115    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3521    2.6347    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3204    3.4493    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.9157    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    2.0312    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
  -10.3088    3.3985    6.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    3.1556    6.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442    2.7240    4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    1.6773    5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    3.1219    6.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    1.4797    6.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    1.6298    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179   -0.5520   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949   -0.3112    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2757    2.7785    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8768    4.5218    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2662    4.0171   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    4.5719   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3100    3.2653   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3029    1.6156   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6874    2.7440   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    3.5933   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    1.7888   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2573   -2.9139   -4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2038   -3.6802   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -4.4381   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -6.2313   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -5.2749    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -6.8578    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.9084    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.7126   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.6877   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.4933   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.5959   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -3.3597    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.8319    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.9893    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.3294   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.4994   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.2228   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -2.7805    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -2.6414   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -0.3122    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.1102   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.6383    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -0.1506   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.0342   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.4408   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409   -1.7520   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   -1.6310   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    0.8965   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846    0.7411   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5653    1.2359   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -2.5993   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104   -2.6941   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -2.1242    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174   -1.0189   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -0.8059    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8305    1.1128   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559    1.4133   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0698    1.8462    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8284    3.3971    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    1.6285    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5266    2.9446   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    2.8566    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    4.3897    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    3.7657    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    1.1530    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    2.4044    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    2.8850    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    1.6968   -0.0357 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  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 10 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 60 62  1  0
 37 63  1  0
 63 64  1  0
 20  3  1  0
 21  6  1  0
 63  8  1  0
 32 11  1  0
 29 12  1  0
 24 16  2  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  5 69  1  0
  5 70  1  0
  5 71  1  0
  7 72  1  0
 15 73  1  0
 17 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 52109  1  0
 52110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 56114  1  0
 56115  1  0
 56116  1  0
 57117  1  0
 57118  1  0
 58119  1  0
 58120  1  0
 59121  1  0
 61122  1  0
 61123  1  0
 61124  1  0
 62125  1  0
 62126  1  0
 62127  1  0
 63128  1  0
 64129  1  0
 64130  1  0
 64131  1  0
M  CHG  3  21  -1  31  -1  65   2
M  END
Download

3D SDF for HMDB0304370 (geranylgeranyl-chlorophyll a)


  Mrv1533007131517142D          

 70 74  0  0  1  0            999 V2000
    9.1152    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    7.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1255    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    6.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822    3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3286    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7987    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4720    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917    5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    5.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306    4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3089    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747    2.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    3.1588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9889    0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    4.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    3.3369    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   12.4516    5.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    6.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    4.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    3.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 14  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 18  2  0  0  0  0
 32  5  1  0  0  0  0
 32 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  6  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34  7  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  2  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 38 11  1  0  0  0  0
 39 13  1  0  0  0  0
 39 35  2  0  0  0  0
 40 14  1  0  0  0  0
 40 36  1  0  0  0  0
 41 24  1  0  0  0  0
 41 37  1  0  0  0  0
 42 28  2  0  0  0  0
 42 35  1  0  0  0  0
 43 29  1  0  0  0  0
 43 36  2  0  0  0  0
 44 28  1  0  0  0  0
 44 37  1  0  0  0  0
 45 30  2  0  0  0  0
 45 38  1  0  0  0  0
 46 29  2  0  0  0  0
 46 39  1  0  0  0  0
 47 30  1  0  0  0  0
 47 40  2  0  0  0  0
 48 25  1  0  0  0  0
 49 38  2  0  0  0  0
 51 50  1  0  0  0  0
 52 41  1  0  0  0  0
 52 50  2  0  0  0  0
 53 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 49  1  0  0  0  0
 54 51  2  0  0  0  0
 55 51  1  0  0  0  0
 56 42  1  0  0  0  0
 56 46  1  0  0  0  0
 57 43  1  0  0  0  0
 57 47  1  0  0  0  0
 58 44  2  0  0  0  0
 58 52  1  0  0  0  0
 59 45  1  0  0  0  0
 59 53  2  0  0  0  0
 60 48  2  0  0  0  0
 61 54  1  0  0  0  0
 62 55  2  0  0  0  0
 63 12  1  0  0  0  0
 63 55  1  0  0  0  0
 64 27  1  0  0  0  0
 64 48  1  0  0  0  0
 66 20  1  0  0  0  0
 67 22  1  0  0  0  0
 68 26  1  0  0  0  0
 69 37  1  0  0  0  0
 70 41  1  0  0  0  0
M  CHG  3  56  -1  61  -1  65   2
M  END
> <DATABASE_ID>
HMDB0304370

> <DATABASE_NAME>
hmdb

> <SMILES>
[Mg++].[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)CCC1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C(N5)\C=C5/[N-]\C(=C/C(=N2)C1([H])C)C(C)=C5C=C)/C(C)=C4C([O-])=C3C(=O)OC)=C(\C)CCC=C(C)C

> <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;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20+,33-22+,34-26+;

> <INCHI_KEY>
WKAOEMMWXHTTNH-QUTDONQVSA-L

> <FORMULA>
C55H66MgN4O5

> <MOLECULAR_WEIGHT>
887.461

> <EXACT_MASS>
886.48836294

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
104.5770259161069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
14.897346395

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.443555114698242

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.680691377510401

> <JCHEM_PKA_STRONGEST_BASIC>
5.037852932081418

> <JCHEM_POLAR_SURFACE_AREA>
130.12

> <JCHEM_REFRACTIVITY>
275.56399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304370 (geranylgeranyl-chlorophyll a)

HMDB0304370
     RDKit          3D
geranylgeranyl-chlorophyll a
131135  0  0  0  0  0  0  0  0999 V2000
   -9.3668    3.0994    6.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3570    2.7264    5.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220    2.3048    4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    2.0316    4.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    2.0873    6.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108    1.6733    3.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    1.3250    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.6374    2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -0.4094    1.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -0.9905    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514   -1.9560   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -1.8019   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -0.8801   -0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249   -1.3159   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7855   -0.4076   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    0.6196   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0536    0.6013    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3868    1.7964    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746    2.2561    2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    2.1154    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835    1.7474    2.5483 N   0  0  0  0  0  2  0  0  0  0  0  0
   -9.6941    2.6157   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1491    4.0604   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5292    1.8813   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7312    2.3325   -2.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4424    2.6156   -3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856   -2.6588   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556   -3.5228   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2440   -2.9623   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831   -3.9051   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -5.1829   -1.7975 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3289   -3.3199   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.9706    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -3.4493    1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -5.2395   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -5.9263    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.3554    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.0371   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.0095   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.9092   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -2.9150   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.5930    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -2.2629    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -2.3530    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.8228   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.9796   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -2.1100   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.8224   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.1011   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.7565   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.0450   -2.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -1.0628   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    0.1877   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    0.2501   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780   -0.6917   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -2.0891   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302   -0.4103   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957    1.0123   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1106    1.8356    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948    2.6115    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3521    2.6347    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3204    3.4493    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.9157    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    2.0312    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
  -10.3088    3.3985    6.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4934    3.1556    6.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3442    2.7240    4.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    1.6773    5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    3.1219    6.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    1.4797    6.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    1.6298    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3179   -0.5520   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7949   -0.3112    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2757    2.7785    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8768    4.5218    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2662    4.0171   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    4.5719   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3100    3.2653   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3029    1.6156   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6874    2.7440   -4.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    3.5933   -3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093    1.7888   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2573   -2.9139   -4.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2038   -3.6802   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -4.4381   -3.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -6.2313   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -5.2749    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -6.8578    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.9084    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.7126   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.6877   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.4933   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -1.5959   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -3.3597    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.8319    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.9893    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.3294   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.4994   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.2228   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -2.7805    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -2.6414   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -0.3122    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.1102   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -1.6383    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142   -0.1506   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.0342   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.4408   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409   -1.7520   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   -1.6310   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    0.8965   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846    0.7411   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5653    1.2359   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -2.5993   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104   -2.6941   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -2.1242    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174   -1.0189   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -0.8059    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8305    1.1128   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559    1.4133   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0698    1.8462    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8284    3.3971    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    1.6285    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5266    2.9446   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    2.8566    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    4.3897    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3030    3.7657    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    1.1530    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    2.4044    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    2.8850    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    1.6968   -0.0357 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  2  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 10 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 60 62  1  0
 37 63  1  0
 63 64  1  0
 20  3  1  0
 21  6  1  0
 63  8  1  0
 32 11  1  0
 29 12  1  0
 24 16  2  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  5 69  1  0
  5 70  1  0
  5 71  1  0
  7 72  1  0
 15 73  1  0
 17 74  1  0
 19 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 47101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 52109  1  0
 52110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 56114  1  0
 56115  1  0
 56116  1  0
 57117  1  0
 57118  1  0
 58119  1  0
 58120  1  0
 59121  1  0
 61122  1  0
 61123  1  0
 61124  1  0
 62125  1  0
 62126  1  0
 62127  1  0
 63128  1  0
 64129  1  0
 64130  1  0
 64131  1  0
M  CHG  3  21  -1  31  -1  65   2
M  END
Download

PDB for HMDB0304370 (geranylgeranyl-chlorophyll a)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      17.015   5.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.454  14.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.101   4.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.005   3.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.052   5.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.098   7.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.765  11.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.341   2.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.804  12.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.572   4.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.907   9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.614   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.570   5.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.724  13.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.100   5.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.147   7.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.194   9.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.624   5.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.148   6.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.671   7.919   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.194   8.909   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.718   9.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.241  10.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.302   5.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.506   6.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.058   9.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.630   7.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.518   2.784   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.182   8.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.853   9.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.577   4.727   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.623   6.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.670   8.690   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.717  10.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.414   4.275   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.691  11.008   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.023   3.889   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.111   8.139   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.873   5.745   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.221  11.467   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.553   4.348   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.874   4.257   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.709   9.469   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.041   2.349   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.618   8.457   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.617   6.635   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.331  10.211   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.080   7.029   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.948   6.607   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.190   4.448   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.683   4.130   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.663   3.092   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.353   5.979   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.915   5.464   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.985   2.588   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      11.381   5.716   0.000  0.00  0.00           N-1
HETATM   57  N   UNK     0       9.250   8.976   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       7.582   1.856   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       6.386   7.122   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0       9.286   5.412   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.374   5.896   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0       3.713   1.176   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.376   2.186   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.095   8.353   0.000  0.00  0.00           O+0
HETATM   65 Mg   UNK     0      -0.218   6.229   0.000  0.00  0.00          Mg+2
HETATM   66  H   UNK     0      23.243   9.349   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      18.290  11.330   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.352   8.188   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.367   3.136   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.287   5.702   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   38                                                            
CONECT   12   63                                                            
CONECT   13    1   39                                                       
CONECT   14    2   40                                                       
CONECT   15   18   19                                                       
CONECT   16   20   21                                                       
CONECT   17   22   23                                                       
CONECT   18   15   31                                                       
CONECT   19   15   32                                                       
CONECT   20   16   32   66                                                  
CONECT   21   16   33                                                       
CONECT   22   17   33   67                                                  
CONECT   23   17   34                                                       
CONECT   24   25   41                                                       
CONECT   25   24   48                                                       
CONECT   26   27   34   68                                                  
CONECT   27   26   64                                                       
CONECT   28   42   44                                                       
CONECT   29   43   46                                                       
CONECT   30   45   47                                                       
CONECT   31    3    4   18                                                  
CONECT   32    5   19   20                                                  
CONECT   33    6   21   22                                                  
CONECT   34    7   23   26                                                  
CONECT   35    8   39   42                                                  
CONECT   36    9   40   43                                                  
CONECT   37   10   41   44   69                                             
CONECT   38   11   45   49                                                  
CONECT   39   13   35   46                                                  
CONECT   40   14   36   47                                                  
CONECT   41   24   37   52   70                                             
CONECT   42   28   35   56                                                  
CONECT   43   29   36   57                                                  
CONECT   44   28   37   58                                                  
CONECT   45   30   38   59                                                  
CONECT   46   29   39   56                                                  
CONECT   47   30   40   57                                                  
CONECT   48   25   60   64                                                  
CONECT   49   38   53   54                                                  
CONECT   50   51   52   53                                                  
CONECT   51   50   54   55                                                  
CONECT   52   41   50   58                                                  
CONECT   53   49   50   59                                                  
CONECT   54   49   51   61                                                  
CONECT   55   51   62   63                                                  
CONECT   56   42   46                                                       
CONECT   57   43   47                                                       
CONECT   58   44   52                                                       
CONECT   59   45   53                                                       
CONECT   60   48                                                            
CONECT   61   54                                                            
CONECT   62   55                                                            
CONECT   63   12   55                                                       
CONECT   64   27   48                                                       
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   26                                                            
CONECT   69   37                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END
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3D PDB for HMDB0304370 (geranylgeranyl-chlorophyll a)

COMPND    HMDB0304370
HETATM    1  C1  UNL     1      -9.367   3.099   6.367  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.357   2.726   5.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.222   2.305   4.309  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.934   2.032   4.653  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.353   2.087   6.033  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.211   1.673   3.504  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.874   1.325   3.363  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.298   0.637   2.300  1.00  0.00           C  
HETATM    9  N1  UNL     1      -4.786  -0.409   1.727  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.139  -0.991   0.714  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.751  -1.956  -0.087  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.881  -1.802  -0.810  1.00  0.00           C  
HETATM   13  N2  UNL     1      -6.743  -0.880  -0.975  1.00  0.00           N  
HETATM   14  C12 UNL     1      -7.725  -1.316  -1.833  1.00  0.00           C  
HETATM   15  C13 UNL     1      -8.785  -0.408  -2.045  1.00  0.00           C  
HETATM   16  C14 UNL     1      -9.122   0.620  -1.115  1.00  0.00           C  
HETATM   17  N3  UNL     1      -9.054   0.601   0.219  1.00  0.00           N  
HETATM   18  C15 UNL     1      -9.387   1.796   0.707  1.00  0.00           C  
HETATM   19  C16 UNL     1      -9.375   2.256   2.058  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.297   2.115   2.952  1.00  0.00           C  
HETATM   21  N4  UNL     1      -7.083   1.747   2.548  1.00  0.00           N1-
HETATM   22  C18 UNL     1      -9.694   2.616  -0.389  1.00  0.00           C  
HETATM   23  C19 UNL     1     -10.149   4.060  -0.322  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.529   1.881  -1.536  1.00  0.00           C  
HETATM   25  C21 UNL     1      -9.731   2.332  -2.942  1.00  0.00           C  
HETATM   26  C22 UNL     1      -8.442   2.616  -3.661  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.386  -2.659  -2.218  1.00  0.00           C  
HETATM   28  C24 UNL     1      -8.156  -3.523  -3.135  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.244  -2.962  -1.581  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.183  -3.905  -1.255  1.00  0.00           C  
HETATM   31  O1  UNL     1      -5.143  -5.183  -1.797  1.00  0.00           O1-
HETATM   32  C27 UNL     1      -4.329  -3.320  -0.390  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.145  -3.971   0.174  1.00  0.00           C  
HETATM   34  O2  UNL     1      -2.403  -3.449   1.026  1.00  0.00           O  
HETATM   35  O3  UNL     1      -2.794  -5.239  -0.238  1.00  0.00           O  
HETATM   36  C29 UNL     1      -1.638  -5.926   0.274  1.00  0.00           C  
HETATM   37  C30 UNL     1      -2.826  -0.355   0.725  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.189   0.037  -0.550  1.00  0.00           C  
HETATM   39  C32 UNL     1      -1.811  -1.009  -1.531  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.725  -1.909  -0.968  1.00  0.00           C  
HETATM   41  O4  UNL     1      -0.386  -2.915  -1.597  1.00  0.00           O  
HETATM   42  O5  UNL     1      -0.142  -1.593   0.230  1.00  0.00           O  
HETATM   43  C34 UNL     1       0.825  -2.263   0.877  1.00  0.00           C  
HETATM   44  C35 UNL     1       2.210  -2.353   0.492  1.00  0.00           C  
HETATM   45  C36 UNL     1       2.855  -1.823  -0.523  1.00  0.00           C  
HETATM   46  C37 UNL     1       2.166  -0.980  -1.497  1.00  0.00           C  
HETATM   47  C38 UNL     1       4.335  -2.110  -0.610  1.00  0.00           C  
HETATM   48  C39 UNL     1       5.090  -0.822  -0.566  1.00  0.00           C  
HETATM   49  C40 UNL     1       6.559  -1.101  -0.568  1.00  0.00           C  
HETATM   50  C41 UNL     1       7.382  -0.757  -1.517  1.00  0.00           C  
HETATM   51  C42 UNL     1       6.938  -0.045  -2.712  1.00  0.00           C  
HETATM   52  C43 UNL     1       8.876  -1.063  -1.378  1.00  0.00           C  
HETATM   53  C44 UNL     1       9.632   0.188  -1.457  1.00  0.00           C  
HETATM   54  C45 UNL     1      11.062   0.250  -1.304  1.00  0.00           C  
HETATM   55  C46 UNL     1      11.878  -0.692  -0.927  1.00  0.00           C  
HETATM   56  C47 UNL     1      11.443  -2.089  -0.573  1.00  0.00           C  
HETATM   57  C48 UNL     1      13.330  -0.410  -0.743  1.00  0.00           C  
HETATM   58  C49 UNL     1      13.696   1.012  -0.907  1.00  0.00           C  
HETATM   59  C50 UNL     1      13.111   1.836   0.173  1.00  0.00           C  
HETATM   60  C51 UNL     1      13.895   2.612   0.952  1.00  0.00           C  
HETATM   61  C52 UNL     1      15.352   2.635   0.719  1.00  0.00           C  
HETATM   62  C53 UNL     1      13.320   3.449   2.032  1.00  0.00           C  
HETATM   63  C54 UNL     1      -3.048   0.916   1.583  1.00  0.00           C  
HETATM   64  C55 UNL     1      -3.360   2.031   0.586  1.00  0.00           C  
HETATM   65 MG1  UNL     1       0.000   0.000   0.000  1.00  0.00          MG2+
HETATM   66  H1  UNL     1     -10.309   3.398   6.882  1.00  0.00           H  
HETATM   67  H2  UNL     1      -8.493   3.156   6.982  1.00  0.00           H  
HETATM   68  H3  UNL     1     -10.344   2.724   4.633  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.305   1.677   5.998  1.00  0.00           H  
HETATM   70  H5  UNL     1      -6.265   3.122   6.403  1.00  0.00           H  
HETATM   71  H6  UNL     1      -6.907   1.480   6.742  1.00  0.00           H  
HETATM   72  H7  UNL     1      -4.228   1.630   4.161  1.00  0.00           H  
HETATM   73  H8  UNL     1      -9.318  -0.552  -2.980  1.00  0.00           H  
HETATM   74  H9  UNL     1      -8.795  -0.311   0.862  1.00  0.00           H  
HETATM   75  H10 UNL     1     -10.276   2.779   2.364  1.00  0.00           H  
HETATM   76  H11 UNL     1      -9.877   4.522   0.638  1.00  0.00           H  
HETATM   77  H12 UNL     1     -11.266   4.017  -0.372  1.00  0.00           H  
HETATM   78  H13 UNL     1      -9.802   4.572  -1.215  1.00  0.00           H  
HETATM   79  H14 UNL     1     -10.310   3.265  -2.902  1.00  0.00           H  
HETATM   80  H15 UNL     1     -10.303   1.616  -3.555  1.00  0.00           H  
HETATM   81  H16 UNL     1      -8.687   2.744  -4.735  1.00  0.00           H  
HETATM   82  H17 UNL     1      -7.969   3.593  -3.349  1.00  0.00           H  
HETATM   83  H18 UNL     1      -7.709   1.789  -3.592  1.00  0.00           H  
HETATM   84  H19 UNL     1      -8.257  -2.914  -4.087  1.00  0.00           H  
HETATM   85  H20 UNL     1      -9.204  -3.680  -2.807  1.00  0.00           H  
HETATM   86  H21 UNL     1      -7.644  -4.438  -3.426  1.00  0.00           H  
HETATM   87  H22 UNL     1      -0.958  -6.231  -0.544  1.00  0.00           H  
HETATM   88  H23 UNL     1      -1.045  -5.275   0.946  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.931  -6.858   0.815  1.00  0.00           H  
HETATM   90  H25 UNL     1      -2.056  -0.908   1.357  1.00  0.00           H  
HETATM   91  H26 UNL     1      -2.923   0.713  -1.102  1.00  0.00           H  
HETATM   92  H27 UNL     1      -1.285   0.688  -0.393  1.00  0.00           H  
HETATM   93  H28 UNL     1      -1.395  -0.493  -2.437  1.00  0.00           H  
HETATM   94  H29 UNL     1      -2.672  -1.596  -1.884  1.00  0.00           H  
HETATM   95  H30 UNL     1       0.480  -3.360   1.111  1.00  0.00           H  
HETATM   96  H31 UNL     1       0.843  -1.832   1.956  1.00  0.00           H  
HETATM   97  H32 UNL     1       2.833  -2.989   1.193  1.00  0.00           H  
HETATM   98  H33 UNL     1       2.983  -0.329  -1.963  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.742  -1.499  -2.354  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.514  -0.223  -1.007  1.00  0.00           H  
HETATM  101  H36 UNL     1       4.664  -2.781   0.172  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.486  -2.641  -1.577  1.00  0.00           H  
HETATM  103  H38 UNL     1       4.840  -0.312   0.408  1.00  0.00           H  
HETATM  104  H39 UNL     1       4.845  -0.110  -1.368  1.00  0.00           H  
HETATM  105  H40 UNL     1       6.964  -1.638   0.293  1.00  0.00           H  
HETATM  106  H41 UNL     1       7.614  -0.151  -3.588  1.00  0.00           H  
HETATM  107  H42 UNL     1       6.773   1.034  -2.433  1.00  0.00           H  
HETATM  108  H43 UNL     1       5.953  -0.441  -3.047  1.00  0.00           H  
HETATM  109  H44 UNL     1       9.041  -1.752  -2.251  1.00  0.00           H  
HETATM  110  H45 UNL     1       8.972  -1.631  -0.458  1.00  0.00           H  
HETATM  111  H46 UNL     1       9.180   0.896  -0.681  1.00  0.00           H  
HETATM  112  H47 UNL     1       9.385   0.741  -2.433  1.00  0.00           H  
HETATM  113  H48 UNL     1      11.565   1.236  -1.602  1.00  0.00           H  
HETATM  114  H49 UNL     1      10.896  -2.599  -1.360  1.00  0.00           H  
HETATM  115  H50 UNL     1      12.410  -2.694  -0.481  1.00  0.00           H  
HETATM  116  H51 UNL     1      10.975  -2.124   0.424  1.00  0.00           H  
HETATM  117  H52 UNL     1      13.917  -1.019  -1.483  1.00  0.00           H  
HETATM  118  H53 UNL     1      13.625  -0.806   0.280  1.00  0.00           H  
HETATM  119  H54 UNL     1      14.830   1.113  -0.799  1.00  0.00           H  
HETATM  120  H55 UNL     1      13.456   1.413  -1.917  1.00  0.00           H  
HETATM  121  H56 UNL     1      12.070   1.846   0.400  1.00  0.00           H  
HETATM  122  H57 UNL     1      15.828   3.397   1.408  1.00  0.00           H  
HETATM  123  H58 UNL     1      15.757   1.629   0.919  1.00  0.00           H  
HETATM  124  H59 UNL     1      15.527   2.945  -0.346  1.00  0.00           H  
HETATM  125  H60 UNL     1      13.292   2.857   2.972  1.00  0.00           H  
HETATM  126  H61 UNL     1      13.917   4.390   2.162  1.00  0.00           H  
HETATM  127  H62 UNL     1      12.303   3.766   1.693  1.00  0.00           H  
HETATM  128  H63 UNL     1      -2.189   1.153   2.204  1.00  0.00           H  
HETATM  129  H64 UNL     1      -2.501   2.404   0.048  1.00  0.00           H  
HETATM  130  H65 UNL     1      -3.793   2.885   1.194  1.00  0.00           H  
HETATM  131  H66 UNL     1      -4.222   1.697  -0.036  1.00  0.00           H  
CONECT    1    2    2   66   67
CONECT    2    3   68
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   69   70   71
CONECT    6    7    7   21
CONECT    7    8   72
CONECT    8    9    9   63
CONECT    9   10
CONECT   10   11   11   37
CONECT   11   12   32
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   73
CONECT   16   17   24   24
CONECT   17   18   74
CONECT   18   19   22   22
CONECT   19   20   20   75
CONECT   20   21
CONECT   22   23   24
CONECT   23   76   77   78
CONECT   24   25
CONECT   25   26   79   80
CONECT   26   81   82   83
CONECT   27   28   29   29
CONECT   28   84   85   86
CONECT   29   30
CONECT   30   31   32   32
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   87   88   89
CONECT   37   38   63   90
CONECT   38   39   91   92
CONECT   39   40   93   94
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   44   95   96
CONECT   44   45   45   97
CONECT   45   46   47
CONECT   46   98   99  100
CONECT   47   48  101  102
CONECT   48   49  103  104
CONECT   49   50   50  105
CONECT   50   51   52
CONECT   51  106  107  108
CONECT   52   53  109  110
CONECT   53   54  111  112
CONECT   54   55   55  113
CONECT   55   56   57
CONECT   56  114  115  116
CONECT   57   58  117  118
CONECT   58   59  119  120
CONECT   59   60   60  121
CONECT   60   61   62
CONECT   61  122  123  124
CONECT   62  125  126  127
CONECT   63   64  128
CONECT   64  129  130  131
END
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SMILES for HMDB0304370 (geranylgeranyl-chlorophyll a)

[Mg++].[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)CCC1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C(N5)\C=C5/[N-]\C(=C/C(=N2)C1([H])C)C(C)=C5C=C)/C(C)=C4C([O-])=C3C(=O)OC)=C(\C)CCC=C(C)C
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INCHI for HMDB0304370 (geranylgeranyl-chlorophyll a)

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;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20+,33-22+,34-26+;
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H66MgN4O5
Average Molecular Weight887.461
Monoisotopic Molecular Weight886.48836294
IUPAC Namemagnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
Traditional Namemagnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
CAS Registry NumberNot Available
SMILES
[Mg++].[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)CCC1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C(N5)\C=C5/[N-]\C(=C/C(=N2)C1([H])C)C(C)=C5C=C)/C(C)=C4C([O-])=C3C(=O)OC)=C(\C)CCC=C(C)C
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;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20+,33-22+,34-26+;
InChI KeyWKAOEMMWXHTTNH-QUTDONQVSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassChlorins
Direct ParentChlorins
Alternative Parents
Substituents
  • Chlorin
  • Metallotetrapyrrole skeleton
  • Diterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Fatty acyl
  • Vinylogous acid
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.46ALOGPS
logP14.9ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.68ChemAxon
pKa (Strongest Basic)5.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area130.12 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity275.56 m³·mol⁻¹ChemAxon
Polarizability104.58 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+299.8732859911
AllCCS[M+H-H2O]+299.46332859911
AllCCS[M+Na]+300.32332859911
AllCCS[M+NH4]+300.22532859911
AllCCS[M-H]-262.67432859911
AllCCS[M+Na-2H]-269.24532859911
AllCCS[M+HCOO]-276.45132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 10V, Positive-QTOFsplash10-000i-0000000090-857b1cf2d98e4ccccdc32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 20V, Positive-QTOFsplash10-000i-0000000090-857b1cf2d98e4ccccdc32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 40V, Positive-QTOFsplash10-000i-0000000090-857b1cf2d98e4ccccdc32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 10V, Negative-QTOFsplash10-000i-0000000090-410ccf11f3816f7ca5982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 20V, Negative-QTOFsplash10-000i-0000000090-410ccf11f3816f7ca5982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - geranylgeranyl-chlorophyll a 40V, Negative-QTOFsplash10-000i-0000000090-410ccf11f3816f7ca5982019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030886
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available