Hmdb loader

Showing metabocard for geranylgeranyl-chlorophyll b (HMDB0304371)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:16:38 UTC
Update Date2021-09-24 09:16:39 UTC
HMDB IDHMDB0304371
Secondary Accession NumbersNone
Metabolite Identification
Common Namegeranylgeranyl-chlorophyll b
Description Geranylgeranyl-chlorophyll b can be found in a number of food items such as durian, custard apple, garland chrysanthemum, and pecan nut, which makes geranylgeranyl-chlorophyll b a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304371 (geranylgeranyl-chlorophyll b)

  Mrv1652309242111172D          

 66 74  0  0  0  0            999 V2000
   -3.6762   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2771   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410   -2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2729   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4906   -4.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4533   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1545   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3794    0.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    0.5355    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    2.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4524   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8654   -3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2993   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.4464    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 50 66  1  0  0  0  0
 57 66  1  0  0  0  0
M  RAD  2  47   2  54   2
M  END
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3D MOL for HMDB0304371 (geranylgeranyl-chlorophyll b)

HMDB0304371
     RDKit          3D
geranylgeranyl-chlorophyll b
130136  0  0  0  0  0  0  0  0999 V2000
   -8.6802   -5.0424    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465   -4.3270    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6241   -2.8780    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -1.8702    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2912   -1.8947    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7457   -0.8452    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5982   -0.6864    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6684    0.6334    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4666    1.4348    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368    2.8428    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6785    3.7324    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6662    3.5263    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784    3.2583    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548    4.7210    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079    2.1474    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    2.2713    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.6397    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.4281    0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060    0.4034   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.0627    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.0589    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.7338    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.2794    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.7979    2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.7315   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -1.6879    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -1.4071    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.3267    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -0.4600    2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.0100    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    2.0355    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    2.2433    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    2.4415    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9148    2.5021   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8484   -2.0824    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869   -0.2539    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9582   -0.9063   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -1.9201   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2004    1.1059    1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8868   -2.5878   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5193   -3.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -1.7079   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -1.1597   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.7362   -4.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341    0.1528   -2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    1.2532   -3.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.0535   -4.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    2.5096   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    3.6196   -3.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994   -4.3230    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581   -5.6059    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7152    2.6839   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5966    5.3358    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000    4.9344    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    3.0506    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    1.7304   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.3959   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.8045    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.5248    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.2806   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -2.0951   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -2.5975    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -2.3431    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1518    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.0469    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -1.5549    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    1.4148    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.1076    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    1.7106   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    3.0166    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    2.2486    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    3.4131    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6443    2.9344    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    2.3865   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    3.5629   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    1.6700   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9855    1.8616   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.2528   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873   -2.1615    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494   -2.4834   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -2.7134    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036    0.8049    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739   -0.4465    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632   -0.7475    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473   -2.1547    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    0.1336   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4761   -2.0581   -3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3926   -0.5410   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250   -2.1467   -3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376   -3.5746   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4701   -3.5348   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3141   -3.9771   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    2.8598    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.3215    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979    1.1300    3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    2.0102    3.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749   -4.0653   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -4.0115   -4.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8837    3.5816   -4.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62127  1  0
 66128  1  0
 66129  1  0
 66130  1  0
M  END
Download

3D SDF for HMDB0304371 (geranylgeranyl-chlorophyll b)

  Mrv1652309242111172D          

 66 74  0  0  0  0            999 V2000
   -3.6762   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410   -2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575   -3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2729   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894   -3.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906   -4.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6048   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1214   -4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9367   -4.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2686   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1545   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    0.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    0.5355    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    2.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    0.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -3.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -1.4464    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
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 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 49  1  0  0  0  0
 15 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
  7 54  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 65  1  0  0  0  0
 46 65  1  0  0  0  0
 65 66  2  0  0  0  0
 50 66  1  0  0  0  0
 57 66  1  0  0  0  0
M  RAD  2  47   2  54   2
M  END
> <DATABASE_ID>
HMDB0304371

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=[N]5[Mg]5(N34)N3C(=CC1=[N]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31

> <INCHI_IDENTIFIER>
InChI=1S/C55H64N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,17,19,21,25,27-30,36,40,51H,1,13-16,18,20,22-24,26H2,2-11H3;/q-2;+2/b32-19?,33-21?,34-25?,42-27+,44-28-,45-29+;

> <INCHI_KEY>
BLELSXITNDQFFJ-SJQIKGEFSA-N

> <FORMULA>
C55H64MgN4O6

> <MOLECULAR_WEIGHT>
901.444

> <EXACT_MASS>
900.4676275

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
108.70925708584191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
133.32999999999998

> <JCHEM_REFRACTIVITY>
275.1375000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304371 (geranylgeranyl-chlorophyll b)

HMDB0304371
     RDKit          3D
geranylgeranyl-chlorophyll b
130136  0  0  0  0  0  0  0  0999 V2000
   -8.6802   -5.0424    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9465   -4.3270    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6241   -2.8780    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -1.8702    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2912   -1.8947    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7457   -0.8452    2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5982   -0.6864    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6684    0.6334    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4666    1.4348    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5368    2.8428    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6785    3.7324    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6662    3.5263    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0304371 (geranylgeranyl-chlorophyll b)

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.862  -2.753   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.643  -1.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.345  -0.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.245   1.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.493   2.336   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.060   2.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.753   1.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.781   3.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.447   4.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.068   2.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.885   1.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.239   0.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.469   2.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.214   1.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.039   4.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.789   3.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.559   1.738   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.990   1.168   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.161   2.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.889  -0.369   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.168  -1.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.624  -0.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.952  -1.583   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.582  -3.078   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.429  -1.158   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.442  -2.419   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.964  -2.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.929  -3.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.371  -4.821   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.451  -3.151   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.415  -4.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.937  -4.117   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.901  -5.318   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.343  -6.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.423  -5.083   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.387  -6.284   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.909  -6.049   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.874  -7.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.316  -8.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.396  -7.015   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.360  -8.216   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.882  -7.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.846  -9.182   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.368  -8.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.288 -10.618   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.397  -0.749   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.575   0.554   0.000  0.00  0.00           N+0
HETATM   48 Mg   UNK     0      -0.239   1.000   0.000  0.00  0.00          Mg+0
HETATM   49  N   UNK     0      -0.145   5.028   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -0.455  -1.965   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -1.572  -3.026   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.145  -2.135   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.915  -0.801   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      -2.930   0.383   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -0.909  -4.416   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.612  -5.831   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.618  -4.214   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.972  -4.949   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.089  -6.537   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.089  -3.888   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.578  -4.393   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.381  -2.979   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.349  -5.846   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.532  -7.151   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.425  -2.498   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.899  -2.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   20   47   65                                                  
CONECT   47   46   17   48                                                  
CONECT   48   47   49   50   54                                             
CONECT   49   48    9   15                                                  
CONECT   50   48   51   66                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53    7   48                                                  
CONECT   55   51   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60   46   66                                                  
CONECT   66   65   50   57                                                  
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END
Download

3D PDB for HMDB0304371 (geranylgeranyl-chlorophyll b)

COMPND    HMDB0304371
HETATM    1  C1  UNL     1      -8.680  -5.042   1.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.946  -4.327   0.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.624  -2.878   0.523  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.234  -1.870   1.152  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.291  -1.895   2.159  1.00  0.00           C  
HETATM    6  O1  UNL     1     -11.746  -0.845   2.646  1.00  0.00           O  
HETATM    7  C6  UNL     1      -9.598  -0.686   0.590  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.668   0.633   0.876  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.467   1.435   1.031  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.537   2.843   1.163  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.678   3.732   1.003  1.00  0.00           C  
HETATM   12  C11 UNL     1     -10.666   3.526   0.179  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.278   3.258   1.421  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.955   4.721   1.635  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.408   2.147   1.453  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.017   2.271   1.783  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.959   1.640   1.359  1.00  0.00           C  
HETATM   18  N1  UNL     1      -4.107   0.428   0.732  1.00  0.00           N  
HETATM   19  C17 UNL     1      -3.406   0.403  -0.304  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.127   1.063   0.080  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.039   0.059   0.289  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.267   0.734   0.647  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.284  -0.279   0.909  1.00  0.00           C  
HETATM   24  O2  UNL     1       1.402  -0.798   2.032  1.00  0.00           O  
HETATM   25  O3  UNL     1       2.193  -0.731  -0.088  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.145  -1.688   0.212  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.326  -1.407   0.997  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.791  -0.327   1.532  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.101  -0.460   2.326  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.257   1.010   1.391  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.200   2.036   0.770  1.00  0.00           C  
HETATM   32  C28 UNL     1       6.404   2.243   1.543  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.597   2.442   1.040  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.744   2.640   2.005  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.915   2.502  -0.376  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.978   1.536  -0.786  1.00  0.00           C  
HETATM   37  C33 UNL     1       8.647   0.154  -0.538  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.312  -0.654   0.241  1.00  0.00           C  
HETATM   39  C35 UNL     1       8.848  -2.082   0.398  1.00  0.00           C  
HETATM   40  C36 UNL     1      10.487  -0.254   1.016  1.00  0.00           C  
HETATM   41  C37 UNL     1      11.691  -1.093   0.597  1.00  0.00           C  
HETATM   42  C38 UNL     1      11.958  -0.906  -0.849  1.00  0.00           C  
HETATM   43  C39 UNL     1      12.035  -1.920  -1.697  1.00  0.00           C  
HETATM   44  C40 UNL     1      12.307  -1.627  -3.135  1.00  0.00           C  
HETATM   45  C41 UNL     1      11.877  -3.310  -1.252  1.00  0.00           C  
HETATM   46  C42 UNL     1      -2.466   1.831   1.340  1.00  0.00           C  
HETATM   47  C43 UNL     1      -1.956   1.273   2.611  1.00  0.00           C  
HETATM   48  C44 UNL     1      -3.982  -0.191  -1.500  1.00  0.00           C  
HETATM   49  C45 UNL     1      -4.940  -1.032  -1.574  1.00  0.00           C  
HETATM   50  N2  UNL     1      -5.960  -1.462  -0.871  1.00  0.00           N  
HETATM   51 MG1  UNL     1      -6.594  -0.870   1.011  1.00  0.00          MG  
HETATM   52  N3  UNL     1      -7.200   1.106   1.205  1.00  0.00           N  
HETATM   53  C46 UNL     1      -6.560  -2.405  -1.587  1.00  0.00           C  
HETATM   54  C47 UNL     1      -7.650  -3.056  -1.210  1.00  0.00           C  
HETATM   55  C48 UNL     1      -8.644  -2.348  -0.397  1.00  0.00           C  
HETATM   56  N4  UNL     1      -8.666  -1.098  -0.341  1.00  0.00           N  
HETATM   57  C49 UNL     1      -5.887  -2.588  -2.811  1.00  0.00           C  
HETATM   58  C50 UNL     1      -6.188  -3.519  -3.920  1.00  0.00           C  
HETATM   59  C51 UNL     1      -4.844  -1.708  -2.812  1.00  0.00           C  
HETATM   60  C52 UNL     1      -3.685  -1.160  -3.538  1.00  0.00           C  
HETATM   61  O4  UNL     1      -3.108  -1.736  -4.472  1.00  0.00           O  
HETATM   62  C53 UNL     1      -3.434   0.153  -2.891  1.00  0.00           C  
HETATM   63  C54 UNL     1      -4.165   1.253  -3.511  1.00  0.00           C  
HETATM   64  O5  UNL     1      -4.770   1.054  -4.594  1.00  0.00           O  
HETATM   65  O6  UNL     1      -4.223   2.510  -2.964  1.00  0.00           O  
HETATM   66  C55 UNL     1      -4.908   3.620  -3.514  1.00  0.00           C  
HETATM   67  H1  UNL     1      -7.899  -4.323   1.593  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.258  -5.606   0.391  1.00  0.00           H  
HETATM   69  H3  UNL     1      -8.902  -5.782   2.030  1.00  0.00           H  
HETATM   70  H4  UNL     1     -10.301  -4.767  -0.154  1.00  0.00           H  
HETATM   71  H5  UNL     1     -10.722  -4.379   1.574  1.00  0.00           H  
HETATM   72  H6  UNL     1     -11.681  -2.832   2.483  1.00  0.00           H  
HETATM   73  H7  UNL     1     -10.689   0.967   1.004  1.00  0.00           H  
HETATM   74  H8  UNL     1      -9.706   4.625   1.616  1.00  0.00           H  
HETATM   75  H9  UNL     1     -11.508   4.222   0.092  1.00  0.00           H  
HETATM   76  H10 UNL     1     -10.715   2.684  -0.482  1.00  0.00           H  
HETATM   77  H11 UNL     1      -7.137   5.008   2.702  1.00  0.00           H  
HETATM   78  H12 UNL     1      -7.597   5.336   0.996  1.00  0.00           H  
HETATM   79  H13 UNL     1      -5.900   4.934   1.413  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.700   3.051   2.556  1.00  0.00           H  
HETATM   81  H15 UNL     1      -1.837   1.730  -0.747  1.00  0.00           H  
HETATM   82  H16 UNL     1      -0.846  -0.396  -0.732  1.00  0.00           H  
HETATM   83  H17 UNL     1      -1.297  -0.805   0.921  1.00  0.00           H  
HETATM   84  H18 UNL     1       0.198   1.525   1.389  1.00  0.00           H  
HETATM   85  H19 UNL     1       0.627   1.281  -0.292  1.00  0.00           H  
HETATM   86  H20 UNL     1       3.496  -2.095  -0.794  1.00  0.00           H  
HETATM   87  H21 UNL     1       2.603  -2.598   0.649  1.00  0.00           H  
HETATM   88  H22 UNL     1       4.977  -2.343   1.172  1.00  0.00           H  
HETATM   89  H23 UNL     1       6.955  -0.152   1.762  1.00  0.00           H  
HETATM   90  H24 UNL     1       5.982   0.047   3.300  1.00  0.00           H  
HETATM   91  H25 UNL     1       6.187  -1.555   2.578  1.00  0.00           H  
HETATM   92  H26 UNL     1       3.934   1.415   2.388  1.00  0.00           H  
HETATM   93  H27 UNL     1       3.355   1.108   0.737  1.00  0.00           H  
HETATM   94  H28 UNL     1       5.367   1.711  -0.299  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.626   3.017   0.662  1.00  0.00           H  
HETATM   96  H30 UNL     1       6.286   2.249   2.648  1.00  0.00           H  
HETATM   97  H31 UNL     1       8.481   3.413   2.757  1.00  0.00           H  
HETATM   98  H32 UNL     1       8.962   1.682   2.541  1.00  0.00           H  
HETATM   99  H33 UNL     1       9.644   2.934   1.458  1.00  0.00           H  
HETATM  100  H34 UNL     1       6.986   2.386  -0.998  1.00  0.00           H  
HETATM  101  H35 UNL     1       8.246   3.563  -0.674  1.00  0.00           H  
HETATM  102  H36 UNL     1       9.096   1.670  -1.942  1.00  0.00           H  
HETATM  103  H37 UNL     1       9.986   1.862  -0.415  1.00  0.00           H  
HETATM  104  H38 UNL     1       7.753  -0.253  -1.055  1.00  0.00           H  
HETATM  105  H39 UNL     1       7.887  -2.162   0.889  1.00  0.00           H  
HETATM  106  H40 UNL     1       8.749  -2.483  -0.656  1.00  0.00           H  
HETATM  107  H41 UNL     1       9.593  -2.713   0.882  1.00  0.00           H  
HETATM  108  H42 UNL     1      10.704   0.805   0.910  1.00  0.00           H  
HETATM  109  H43 UNL     1      10.274  -0.446   2.112  1.00  0.00           H  
HETATM  110  H44 UNL     1      12.563  -0.748   1.205  1.00  0.00           H  
HETATM  111  H45 UNL     1      11.547  -2.155   0.815  1.00  0.00           H  
HETATM  112  H46 UNL     1      12.095   0.134  -1.203  1.00  0.00           H  
HETATM  113  H47 UNL     1      11.476  -2.058  -3.765  1.00  0.00           H  
HETATM  114  H48 UNL     1      12.393  -0.541  -3.305  1.00  0.00           H  
HETATM  115  H49 UNL     1      13.225  -2.147  -3.451  1.00  0.00           H  
HETATM  116  H50 UNL     1      10.838  -3.575  -1.044  1.00  0.00           H  
HETATM  117  H51 UNL     1      12.470  -3.535  -0.323  1.00  0.00           H  
HETATM  118  H52 UNL     1      12.314  -3.977  -2.055  1.00  0.00           H  
HETATM  119  H53 UNL     1      -2.152   2.860   1.210  1.00  0.00           H  
HETATM  120  H54 UNL     1      -1.441   0.321   2.594  1.00  0.00           H  
HETATM  121  H55 UNL     1      -2.798   1.130   3.363  1.00  0.00           H  
HETATM  122  H56 UNL     1      -1.294   2.010   3.155  1.00  0.00           H  
HETATM  123  H57 UNL     1      -7.775  -4.065  -1.501  1.00  0.00           H  
HETATM  124  H58 UNL     1      -5.258  -4.012  -4.278  1.00  0.00           H  
HETATM  125  H59 UNL     1      -6.729  -3.018  -4.752  1.00  0.00           H  
HETATM  126  H60 UNL     1      -6.827  -4.331  -3.511  1.00  0.00           H  
HETATM  127  H61 UNL     1      -2.362   0.308  -2.895  1.00  0.00           H  
HETATM  128  H62 UNL     1      -5.916   3.773  -3.134  1.00  0.00           H  
HETATM  129  H63 UNL     1      -4.246   4.506  -3.281  1.00  0.00           H  
HETATM  130  H64 UNL     1      -4.884   3.582  -4.644  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4    4   55
CONECT    4    5    7
CONECT    5    6    6   72
CONECT    7    8    8   56
CONECT    8    9   73
CONECT    9   10   10   52
CONECT   10   11   13
CONECT   11   12   12   74
CONECT   12   75   76
CONECT   13   14   15   15
CONECT   14   77   78   79
CONECT   15   16   52
CONECT   16   17   17   80
CONECT   17   18   46
CONECT   18   19   19
CONECT   19   20   48
CONECT   20   21   46   81
CONECT   21   22   82   83
CONECT   22   23   84   85
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   86   87
CONECT   27   28   28   88
CONECT   28   29   30
CONECT   29   89   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   33   96
CONECT   33   34   35
CONECT   34   97   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38   38  104
CONECT   38   39   40
CONECT   39  105  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43   43  112
CONECT   43   44   45
CONECT   44  113  114  115
CONECT   45  116  117  118
CONECT   46   47  119
CONECT   47  120  121  122
CONECT   48   49   49   62
CONECT   49   50   59
CONECT   50   51   53
CONECT   51   52
CONECT   53   54   54   57
CONECT   54   55  123
CONECT   55   56   56
CONECT   57   58   59   59
CONECT   58  124  125  126
CONECT   59   60
CONECT   60   61   61   62
CONECT   62   63  127
CONECT   63   64   64   65
CONECT   65   66
CONECT   66  128  129  130
END
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SMILES for HMDB0304371 (geranylgeranyl-chlorophyll b)

CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=[N]5[Mg]5(N34)N3C(=CC1=[N]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31
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INCHI for HMDB0304371 (geranylgeranyl-chlorophyll b)

InChI=1S/C55H64N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,17,19,21,25,27-30,36,40,51H,1,13-16,18,20,22-24,26H2,2-11H3;/q-2;+2/b32-19?,33-21?,34-25?,42-27+,44-28-,45-29+;
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SynonymsNot Available
Chemical FormulaC55H64MgN4O6
Average Molecular Weight901.444
Monoisotopic Molecular Weight900.4676275
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6=[N]5[Mg]5(N34)N3C(=CC1=[N]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31
InChI Identifier
InChI=1S/C55H64N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,17,19,21,25,27-30,36,40,51H,1,13-16,18,20,22-24,26H2,2-11H3;/q-2;+2/b32-19?,33-21?,34-25?,42-27+,44-28-,45-29+;
InChI KeyBLELSXITNDQFFJ-SJQIKGEFSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
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
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area133.33 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity275.14 m³·mol⁻¹ChemAxon
Polarizability108.71 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+325.80932859911
AllCCS[M+H-H2O]+325.54632859911
AllCCS[M+Na]+326.09432859911
AllCCS[M+NH4]+326.03332859911
AllCCS[M-H]-222.02232859911
AllCCS[M+Na-2H]-227.15232859911
AllCCS[M+HCOO]-232.82232859911

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDNot Available
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