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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:04:08 UTC

Update Date

2021-09-26 22:57:51 UTC

HMDB ID

HMDB0247916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetonylgeraniin

Description

Acetonylgeraniin belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review a small amount of articles have been published on Acetonylgeraniin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetonylgeraniin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetonylgeraniin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103042D          

 60 67  0  0  0  0            999 V2000
    3.3588   -7.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -8.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -5.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -6.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -4.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -3.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9756   -1.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -4.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -5.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -4.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -2.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -6.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -5.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341   -4.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    0.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -5.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -6.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 32 37  1  0  0  0  0
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 27 53  1  0  0  0  0
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 24 54  1  0  0  0  0
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 26 56  1  0  0  0  0
 56 57  1  0  0  0  0
  9 57  1  0  0  0  0
 57 58  2  0  0  0  0
 11 59  1  0  0  0  0
  5 60  1  0  0  0  0
M  END

HMDB0247916
     RDKit          3D
Acetonylgeraniin
 88 95  0  0  0  0  0  0  0  0999 V2000
    8.2284    3.4989    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    2.4251   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    2.0852   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.7542    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    0.7144   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.2844   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    1.4699   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    1.4056   -2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.3493   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8334   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.6263    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    3.8861    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    2.1741    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    1.3223    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.0527    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.5991    3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.0290    3.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.0825    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    1.6545    3.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    0.6379    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.6961    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.5664   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    2.6435   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.3293   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    0.0777   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -0.7318   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -2.0107   -1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.6114    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -1.9106    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -2.2801    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -3.5750    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -4.5329    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -5.8135    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -4.1476    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -5.0899    1.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.8855    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429   -2.6169    0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.4578    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.7374    3.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.5292    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.1240    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    0.7105   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0881   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4546   -2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.7579   -3.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.5484   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.6714   -2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -2.7075   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -3.8053   -3.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -2.6751   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -3.6963   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.5613   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.5519   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.4599    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.2058    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.6040    2.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.2287    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.9551   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    3.0998   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.1259    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912    3.2903    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    3.7681    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    4.4619   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.5142    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.2990    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -0.6061   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    3.3496   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.9919    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.1301    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.8834    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.4574    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    2.7281    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    3.5809   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.8499   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -2.1201   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -3.9251    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -6.4560    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -4.9809    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.1820    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.5051    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.0781   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.8097   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.5657   -3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -4.5226   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1995    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1900    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.7929   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    2.8061   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 42 58  1  0
 58 59  1  0
 58 60  1  0
 55  5  1  0
 54 10  1  0
 41 14  1  0
 53 46  1  0
 60 15  1  0
 28 20  1  0
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 57 52  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  4 65  1  0
  6 66  1  0
  9 67  1  0
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 37 79  1  0
 41 80  1  0
 42 81  1  0
 47 82  1  0
 49 83  1  0
 51 84  1  0
 54 85  1  0
 56 86  1  0
 58 87  1  0
 59 88  1  0
M  END

  Mrv1652309112103042D          

 60 67  0  0  0  0            999 V2000
    3.3588   -7.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4677   -6.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7151   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9361   -3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3600   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6704   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8997   -4.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5992   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  5 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 25 46  1  0  0  0  0
 41 47  1  0  0  0  0
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 36 50  1  0  0  0  0
 35 51  1  0  0  0  0
 34 52  1  0  0  0  0
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  9 57  1  0  0  0  0
 57 58  2  0  0  0  0
 11 59  1  0  0  0  0
  5 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247916

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(O)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O23/c1-8(38)6-36(53)17(42)5-12-21-20-11(4-15(41)24(45)28(20)60-37(21,36)54)33(50)59-30-29-27(57-34(12)51)16(56-35(30)52)7-55-31(48)9-2-13(39)22(43)25(46)18(9)19-10(32(49)58-29)3-14(40)23(44)26(19)47/h2-5,16,21,27,29-30,35,39-41,43-47,52-54H,6-7H2,1H3

> <INCHI_KEY>
RKXSVNYKNHDXQX-UHFFFAOYSA-N

> <FORMULA>
C37H28O23

> <MOLECULAR_WEIGHT>
840.608

> <EXACT_MASS>
840.102137162

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23999428788744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene-3,6,11,24,32-pentone

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.7747053659999987

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.679808991628627

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.111140698177269

> <JCHEM_PKA_STRONGEST_BASIC>
-5.551332904111441

> <JCHEM_POLAR_SURFACE_AREA>
380.33000000000004

> <JCHEM_REFRACTIVITY>
187.54900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene-3,6,11,24,32-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247916
     RDKit          3D
Acetonylgeraniin
 88 95  0  0  0  0  0  0  0  0999 V2000
    8.2284    3.4989    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    2.4251   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    2.0852   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.7542    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    0.7144   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.2844   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    1.4699   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    1.4056   -2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.3493   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8334   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.6263    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    3.8861    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1073    1.3223    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.0527    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.5991    3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6278    0.1240    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0471   -0.5484   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.6714   -2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0604   -3.8053   -3.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5438   -1.2287    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.9551   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2912    3.2903    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    3.7681    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    4.4619   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.5142    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.2990    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -0.6061   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    3.3496   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.9919    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.1301    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.8834    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.4574    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    2.7281    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    3.5809   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.8499   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -2.1201   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -3.9251    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -6.4560    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -4.9809    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.1820    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.5051    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.0781   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.8097   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.5657   -3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -4.5226   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1995    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1900    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.7929   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    2.8061   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
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 34 35  1  0
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 36 37  1  0
 30 38  1  0
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 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
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 53 54  1  0
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 42 58  1  0
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 55  5  1  0
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 57 52  1  0
  1 61  1  0
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 56 86  1  0
 58 87  1  0
 59 88  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.270 -14.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.772 -14.267   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.817 -15.397   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.262 -12.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.614 -10.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.119 -10.493   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.206 -11.824   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.541  -9.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.579  -7.739   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.935  -8.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.550  -9.650   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.005  -9.809   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.331  -8.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.481  -7.322   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.087  -5.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.573  -5.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.482  -6.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.841  -7.888   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.561  -8.863   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.843  -6.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.360  -4.103   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.964  -3.121   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.635  -2.528   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.131  -1.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.139  -3.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.698  -2.982   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.265  -1.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.867  -1.573   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.021  -2.662   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.175  -4.238   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.752  -3.542   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.592  -5.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.069  -5.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.185  -6.397   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.823  -7.894   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.346  -8.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.230  -7.267   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.674  -7.644   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.165  -9.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.146 -10.259   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.637  -9.954   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.146  -8.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.165  -7.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.585  -6.335   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.019  -6.733   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.001  -4.821   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.813 -11.547   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.137 -11.657   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.733  -9.467   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.460 -10.230   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.237  -8.819   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.766  -5.888   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.254  -0.254   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.721  -0.500   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.731   0.820   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.074  -4.597   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.679  -6.223   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.365  -6.542   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.573 -11.010   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.942 -11.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11   60                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   57                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10    5   12   59                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   54                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28   53                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36   51                                                  
CONECT   36   35   37   50                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   25                                                       
CONECT   47   41                                                            
CONECT   48   40                                                            
CONECT   49   39                                                            
CONECT   50   36                                                            
CONECT   51   35                                                            
CONECT   52   34                                                            
CONECT   53   27   54                                                       
CONECT   54   53   24   55                                                  
CONECT   55   54                                                            
CONECT   56   26   57                                                       
CONECT   57   56    9   58                                                  
CONECT   58   57                                                            
CONECT   59   11                                                            
CONECT   60    5                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

COMPND    HMDB0247916
HETATM    1  C1  UNL     1       8.228   3.499   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.408   2.425  -0.214  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.566   2.085  -1.367  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.382   1.754   0.615  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.578   0.714  -0.169  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.384  -0.284  -0.677  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.937   1.470  -1.301  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.295   1.406  -2.486  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.800   2.349  -0.954  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.872   1.833  -0.121  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.717   2.626   0.280  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.959   3.886   0.363  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.498   2.174   0.551  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.107   1.322   1.448  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.395   2.053   1.879  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.977   1.599   3.150  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.202   1.029   3.244  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.374   1.083   2.556  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.353   1.654   3.228  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.773   0.638   1.227  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.257   1.696   0.432  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.700   1.566  -0.860  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.167   2.643  -1.603  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.675   0.329  -1.423  1.00  0.00           C  
HETATM   25  O9  UNL     1      -6.098   0.078  -2.728  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.205  -0.732  -0.661  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.187  -2.011  -1.276  1.00  0.00           O  
HETATM   28  C18 UNL     1      -4.753  -0.611   0.659  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.397  -1.911   1.276  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.233  -2.280   1.903  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.116  -3.575   2.408  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.101  -4.533   2.322  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.941  -5.813   2.840  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.279  -4.148   1.683  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.284  -5.090   1.582  1.00  0.00           O  
HETATM   36  C24 UNL     1      -5.429  -2.886   1.177  1.00  0.00           C  
HETATM   37  O13 UNL     1      -6.643  -2.617   0.569  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.035  -1.458   2.096  1.00  0.00           C  
HETATM   39  O14 UNL     1      -1.440  -1.737   3.231  1.00  0.00           O  
HETATM   40  O15 UNL     1      -1.511  -0.529   1.327  1.00  0.00           O  
HETATM   41  C26 UNL     1      -0.628   0.124   0.619  1.00  0.00           C  
HETATM   42  C27 UNL     1      -1.006   0.710  -0.723  1.00  0.00           C  
HETATM   43  O16 UNL     1       0.157   1.088  -1.372  1.00  0.00           O  
HETATM   44  C28 UNL     1       1.065   0.455  -2.145  1.00  0.00           C  
HETATM   45  O17 UNL     1       1.099   0.758  -3.410  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.047  -0.548  -1.786  1.00  0.00           C  
HETATM   47  C30 UNL     1       2.127  -1.671  -2.620  1.00  0.00           C  
HETATM   48  C31 UNL     1       3.025  -2.707  -2.387  1.00  0.00           C  
HETATM   49  O18 UNL     1       3.060  -3.805  -3.250  1.00  0.00           O  
HETATM   50  C32 UNL     1       3.886  -2.675  -1.317  1.00  0.00           C  
HETATM   51  O19 UNL     1       4.792  -3.696  -1.064  1.00  0.00           O  
HETATM   52  C33 UNL     1       3.819  -1.561  -0.479  1.00  0.00           C  
HETATM   53  C34 UNL     1       2.916  -0.552  -0.739  1.00  0.00           C  
HETATM   54  C35 UNL     1       3.106   0.460   0.307  1.00  0.00           C  
HETATM   55  C36 UNL     1       4.520   0.206   0.784  1.00  0.00           C  
HETATM   56  O20 UNL     1       4.714   0.604   2.092  1.00  0.00           O  
HETATM   57  O21 UNL     1       4.544  -1.229   0.674  1.00  0.00           O  
HETATM   58  C37 UNL     1      -1.822   1.955  -0.436  1.00  0.00           C  
HETATM   59  O22 UNL     1      -1.284   3.100  -1.057  1.00  0.00           O  
HETATM   60  O23 UNL     1      -2.238   2.126   0.832  1.00  0.00           O  
HETATM   61  H1  UNL     1       9.291   3.290   0.457  1.00  0.00           H  
HETATM   62  H2  UNL     1       7.854   3.768   1.392  1.00  0.00           H  
HETATM   63  H3  UNL     1       8.137   4.462  -0.214  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.626   2.514   0.968  1.00  0.00           H  
HETATM   65  H5  UNL     1       6.799   1.299   1.541  1.00  0.00           H  
HETATM   66  H6  UNL     1       7.045  -0.606  -0.002  1.00  0.00           H  
HETATM   67  H7  UNL     1       3.705   3.350  -1.353  1.00  0.00           H  
HETATM   68  H8  UNL     1       0.487   0.992   2.300  1.00  0.00           H  
HETATM   69  H9  UNL     1      -1.053   3.130   2.048  1.00  0.00           H  
HETATM   70  H10 UNL     1      -1.217   0.883   3.614  1.00  0.00           H  
HETATM   71  H11 UNL     1      -1.933   2.457   3.887  1.00  0.00           H  
HETATM   72  H12 UNL     1      -5.328   2.728   0.835  1.00  0.00           H  
HETATM   73  H13 UNL     1      -6.221   3.581  -1.278  1.00  0.00           H  
HETATM   74  H14 UNL     1      -6.434   0.850  -3.273  1.00  0.00           H  
HETATM   75  H15 UNL     1      -5.498  -2.120  -2.208  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.204  -3.925   2.925  1.00  0.00           H  
HETATM   77  H17 UNL     1      -4.713  -6.456   2.739  1.00  0.00           H  
HETATM   78  H18 UNL     1      -7.178  -4.981   1.160  1.00  0.00           H  
HETATM   79  H19 UNL     1      -7.410  -3.182   0.410  1.00  0.00           H  
HETATM   80  H20 UNL     1       0.286  -0.505   0.379  1.00  0.00           H  
HETATM   81  H21 UNL     1      -1.615  -0.078  -1.218  1.00  0.00           H  
HETATM   82  H22 UNL     1       1.508  -1.810  -3.497  1.00  0.00           H  
HETATM   83  H23 UNL     1       3.670  -4.566  -3.130  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.932  -4.523  -1.584  1.00  0.00           H  
HETATM   85  H25 UNL     1       2.439   0.199   1.155  1.00  0.00           H  
HETATM   86  H26 UNL     1       4.944  -0.190   2.633  1.00  0.00           H  
HETATM   87  H27 UNL     1      -2.779   1.793  -1.047  1.00  0.00           H  
HETATM   88  H28 UNL     1      -1.033   2.806  -1.986  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3    3    4
CONECT    4    5   64   65
CONECT    5    6    7   55
CONECT    6   66
CONECT    7    8    8    9
CONECT    9   10   10   67
CONECT   10   11   54
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   41   68
CONECT   15   16   60   69
CONECT   16   17   70   71
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   28
CONECT   21   22   72
CONECT   22   23   24   24
CONECT   23   73
CONECT   24   25   26
CONECT   25   74
CONECT   26   27   28   28
CONECT   27   75
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   38
CONECT   31   32   32   76
CONECT   32   33   34
CONECT   33   77
CONECT   34   35   36   36
CONECT   35   78
CONECT   36   37
CONECT   37   79
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   42   80
CONECT   42   43   58   81
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   47   53
CONECT   47   48   82
CONECT   48   49   50   50
CONECT   49   83
CONECT   50   51   52
CONECT   51   84
CONECT   52   53   53   57
CONECT   53   54
CONECT   54   55   85
CONECT   55   56   57
CONECT   56   86
CONECT   58   59   60   87
CONECT   59   88
END

HMDB0247916
     RDKit          3D
Acetonylgeraniin
 88 95  0  0  0  0  0  0  0  0999 V2000
    8.2284    3.4989    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    2.4251   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    2.0852   -1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.7542    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    0.7144   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.2844   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    1.4699   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    1.4056   -2.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.3493   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8334   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.6263    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    3.8861    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    2.1741    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    1.3223    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.0527    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.5991    3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.0290    3.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.0825    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    1.6545    3.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    0.6379    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    1.6961    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    1.5664   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    2.6435   -1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.3293   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975    0.0777   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -0.7318   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -2.0107   -1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.6114    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -1.9106    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -2.2801    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -3.5750    2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -4.5329    2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -5.8135    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -4.1476    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -5.0899    1.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.8855    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429   -2.6169    0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.4578    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.7374    3.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.5292    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.1240    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061    0.7105   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0881   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4546   -2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.7579   -3.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -0.5484   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.6714   -2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -2.7075   -2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -3.8053   -3.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -2.6751   -1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -3.6963   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.5613   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.5519   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.4599    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.2058    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.6040    2.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -1.2287    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.9551   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    3.0998   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.1259    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912    3.2903    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    3.7681    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    4.4619   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.5142    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.2990    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450   -0.6061   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    3.3496   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.9919    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.1301    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.8834    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.4574    3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    2.7281    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    3.5809   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.8499   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -2.1201   -2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -3.9251    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -6.4560    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -4.9809    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.1820    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.5051    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.0781   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.8097   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.5657   -3.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -4.5226   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.1995    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1900    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.7929   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327    2.8061   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 42 58  1  0
 58 59  1  0
 58 60  1  0
 55  5  1  0
 54 10  1  0
 41 14  1  0
 53 46  1  0
 60 15  1  0
 28 20  1  0
 36 29  1  0
 57 52  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  4 65  1  0
  6 66  1  0
  9 67  1  0
 14 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 21 72  1  0
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 25 74  1  0
 27 75  1  0
 31 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 41 80  1  0
 42 81  1  0
 47 82  1  0
 49 83  1  0
 51 84  1  0
 54 85  1  0
 56 86  1  0
 58 87  1  0
 59 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈O₂₃

Average Molecular Weight

840.608

Monoisotopic Molecular Weight

840.102137162

IUPAC Name

1,2,14,15,16,19,20,21,29,35,36-undecahydroxy-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene-3,6,11,24,32-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(O)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O

InChI Identifier

InChI=1S/C37H28O23/c1-8(38)6-36(53)17(42)5-12-21-20-11(4-15(41)24(45)28(20)60-37(21,36)54)33(50)59-30-29-27(57-34(12)51)16(56-35(30)52)7-55-31(48)9-2-13(39)22(43)25(46)18(9)19-10(32(49)58-29)3-14(40)23(44)26(19)47/h2-5,16,21,27,29-30,35,39-41,43-47,52-54H,6-7H2,1H3

InChI Key

RKXSVNYKNHDXQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Tetracarboxylic acid or derivatives
Macrolide
Gallic acid or derivatives
Dihydroxybenzoic acid
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Oxane
Monosaccharide
Beta-hydroxy ketone
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	0.77	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	380.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	187.55 m³·mol⁻¹	ChemAxon
Polarizability	74.24 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	305.72	30932474
DeepCCS	[M+Na]+	279.912	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetonylgeraniin	CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(O)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O	8624.3	Standard polar	33892256
Acetonylgeraniin	CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(O)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O	5725.4	Standard non polar	33892256
Acetonylgeraniin	CC(=O)CC1(O)C(=O)C=C2C3C4=C(OC13O)C(O)=C(O)C=C4C(=O)OC1C(O)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC2=O	7198.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 10V, Positive-QTOF	splash10-006x-0000000090-1412d333507031bb5cd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 20V, Positive-QTOF	splash10-0a4l-0000000960-433cce2dc61451615b73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 40V, Positive-QTOF	splash10-056u-2000000910-e2da22f52b602299e32d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 10V, Negative-QTOF	splash10-000i-0000000190-8cecffc8a167477a4f7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 20V, Negative-QTOF	splash10-0zgi-0000000920-d9805b8650665293786f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetonylgeraniin 40V, Negative-QTOF	splash10-0k9i-1000000890-0b2b11a24d25108d182a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Acetonylgeraniin (HMDB0247916)

MOL for HMDB0247916 (Acetonylgeraniin)

3D MOL for HMDB0247916 (Acetonylgeraniin)

3D SDF for HMDB0247916 (Acetonylgeraniin)

3D-SDF for HMDB0247916 (Acetonylgeraniin)

PDB for HMDB0247916 (Acetonylgeraniin)

3D PDB for HMDB0247916 (Acetonylgeraniin)

SMILES for HMDB0247916 (Acetonylgeraniin)

INCHI for HMDB0247916 (Acetonylgeraniin)

Structure for HMDB0247916 (Acetonylgeraniin)

3D Structure for HMDB0247916 (Acetonylgeraniin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra