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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:06:50 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039608

Secondary Accession Numbers

HMDB39608

Metabolite Identification

Common Name

Gigantetronenin

Description

Gigantetronenin is found in fruits. Gigantetronenin is a constituent of Annona muricata (soursop).

Structure

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


  Mrv1652309272006272D          

 44 45  0  0  0  0            999 V2000
10002.8008 9998.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0868 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3727 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6587 9999.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9456 9998.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2299 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9456 9997.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6587 9999.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8008 9997.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.5646 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.2786 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9926 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7066 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.4206 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1804 9998.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.8478 9999.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.5929 9999.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7679 9999.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5130 9999.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10009.1374 9999.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.1374 9999.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.8499 9998.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.5625 9999.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.3149 9998.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.8660 9999.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.454210000.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.6487 9999.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.4861 9998.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.789210000.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9767 9999.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8028 9999.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5163 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2618 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5479 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8320 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1180 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4041 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6881 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9742 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2604 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5444 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8305 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1166 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4027 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 16 10  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 14 20  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 30  1  0  0  0  0
  6 32  1  0  0  0  0
 16 15  1  6  0  0  0
 19 15  1  1  0  0  0
M  END

HMDB0039608
     RDKit          3D
Gigantetronenin
110111  0  0  0  0  0  0  0  0999 V2000
   14.6646    0.1584   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.2368   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4431    1.0815   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    1.4392   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212    0.4618    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5323   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9261   -1.4261    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -2.4176   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344   -1.7981   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -0.9122   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.6265    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -0.5729    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.1047    1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.0720    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5172    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.6513    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.4179    2.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4020    0.0887    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    1.6996    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9458    1.5645    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.4064    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.0218    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8226   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8933   -0.3334    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.7956   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4338   -0.4310   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -1.3898   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.4875    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2529   -0.5263    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    0.4407    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0850    0.5618    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6380   -0.7611    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771   -0.7958    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0532   -0.4411    1.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9051    0.8405    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224   -1.4535    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1377   -0.9729   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9882   -0.6761   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2803   -0.2454   -2.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2059    1.1553   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2093   -0.3067   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5380   -0.7504   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0740   -0.9262    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.7887   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    1.1699   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6358   -0.5160   -4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3041   -0.3161   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0582   -0.8397   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    0.6479   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030    2.0657   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131    0.6901   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    2.0591   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6834    2.2515    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976   -0.0437    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600    1.0697    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712   -1.1910   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -0.0000   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -0.8289    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -1.9843    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263   -3.0294   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -3.1576    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.2293   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -2.6300   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    0.0128   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.5561   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.3956   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9116   -0.0246    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8150    2.1681    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0678   -0.2427   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  6
 24 85  1  0
 25 86  1  6
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  1
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  1
 35103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  6
 40108  1  0
 40109  1  0
 40110  1  0
M  END


  Mrv1652309272006272D          

 44 45  0  0  0  0            999 V2000
10002.8008 9998.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0868 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3727 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6587 9999.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9456 9998.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2299 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9456 9997.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6587 9999.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8008 9997.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.5646 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.2786 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9926 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7066 9999.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.4206 9998.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.1804 9998.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.8478 9999.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.5929 9999.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7679 9999.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5130 9999.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10009.1374 9999.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.1374 9999.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.8499 9998.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.5625 9999.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.3149 9998.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.8660 9999.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.454210000.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.6487 9999.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.4861 9998.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.789210000.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9767 9999.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8028 9999.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5163 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2618 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5479 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8320 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1180 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4041 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6881 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9742 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2604 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.5444 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.8305 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1166 9998.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.4027 9999.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 16 10  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 14 20  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 30  1  0  0  0  0
  6 32  1  0  0  0  0
 16 15  1  6  0  0  0
 19 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0039608

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC\C=C/CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31+,32-,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
LFIZQGRMDGWRQH-WSDOGQQSSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.928

> <EXACT_MASS>
622.480854465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.54088835655912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1R,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl]heptyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.233470311333335

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.842108270299956

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259422624000472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022876858394

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
179.66179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1R,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl]heptyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039608
     RDKit          3D
Gigantetronenin
110111  0  0  0  0  0  0  0  0999 V2000
   14.6646    0.1584   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.2368   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4431    1.0815   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    1.4392   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212    0.4618    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5323   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9261   -1.4261    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -2.4176   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344   -1.7981   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -0.9122   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.6265    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -0.5729    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.1047    1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.0720    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5172    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.6513    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.4179    2.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4020    0.0887    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    1.6996    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9458    1.5645    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.4064    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.0218    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8226   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8933   -0.3334    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.7956   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4338   -0.4310   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -1.3898   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.4875    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2529   -0.5263    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    0.4407    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0850    0.5618    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6380   -0.7611    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771   -0.7958    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0532   -0.4411    1.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9051    0.8405    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224   -1.4535    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1377   -0.9729   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9882   -0.6761   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2803   -0.2454   -2.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2059    1.1553   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2093   -0.3067   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5380   -0.7504   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0740   -0.9262    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.7887   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    1.1699   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6358   -0.5160   -4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3041   -0.3161   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0582   -0.8397   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    0.6479   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030    2.0657   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131    0.6901   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    2.0591   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6834    2.2515    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976   -0.0437    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600    1.0697    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712   -1.1910   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -0.0000   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -0.8289    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -1.9843    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263   -3.0294   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -3.1576    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.2293   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -2.6300   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    0.0128   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.5561   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.3956   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -2.1243    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.1809    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.0246    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.5540    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -1.5253    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.3641    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.3452   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.9934    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.5666    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -0.4649    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.7936    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.3760    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    2.3988    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    3.4695    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.8081    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    2.9098   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    2.1681    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    0.7943   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.1892    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6710   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.8479   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.2427   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.8432   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -2.1554   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.8155    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -1.5757    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.2275   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183    0.0705    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751    1.4374    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6361    1.0415    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    1.2465    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3446   -1.5000    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -1.1055    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3102   -1.8188    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2289   -0.0433    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0726   -0.4499    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1628    0.9175   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4510   -2.4469    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1042   -1.4615   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0735   -0.7361   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6185   -0.9777   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1496    1.7194   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3632    1.7319   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781    1.1078   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 28 44  1  0
 44 25  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
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 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  1
 35103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  6
 40108  1  0
 40109  1  0
 40110  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8671.8958664.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.5628665.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.2298664.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.8968665.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8666.5658664.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.2298665.111   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8666.5658662.800   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8667.8968666.648   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8671.8958662.800   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8677.0548664.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8678.3878665.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8679.7208664.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8681.0528665.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8682.3858664.339   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8674.4708664.188   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8675.7168665.093   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8675.2408666.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8673.7008666.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.2248665.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8683.7238665.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8683.7238666.647   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8685.0538664.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8686.3838665.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8687.7888664.488   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8688.8178665.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8688.0488666.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8686.5448666.642   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8688.1078662.984   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8688.6738668.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8661.0238665.109   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8662.5658665.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8663.8978664.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8659.6898664.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8658.3568665.112   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8657.0208664.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8655.6878665.112   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8654.3548664.341   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8653.0188665.112   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8651.6858664.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8650.3538665.112   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8649.0168664.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8647.6848665.112   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8646.3518664.341   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8645.0188665.112   0.000  0.00  0.00           C+0
CONECT    1    2    9   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   32                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    1                                                            
CONECT   10   11   16                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   20                                                       
CONECT   15   16   19                                                       
CONECT   16   17   10   15                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    1   15                                                  
CONECT   20   21   22   14                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   28   25                                                  
CONECT   25   24   26                                                       
CONECT   26   27   25   29                                                  
CONECT   27   26   23                                                       
CONECT   28   24                                                            
CONECT   29   26                                                            
CONECT   30   31   33                                                       
CONECT   31   30   32                                                       
CONECT   32   31    6                                                       
CONECT   33   34   30                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0039608
HETATM    1  C1  UNL     1      14.665   0.158  -3.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.257   0.237  -2.775  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.443   1.082  -1.579  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.326   1.439  -0.710  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.521   0.462   0.024  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.711  -0.532  -0.735  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.926  -1.426   0.239  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.122  -2.418  -0.547  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.134  -1.798  -1.483  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.147  -0.912  -0.797  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.328  -1.626   0.255  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.406  -0.573   0.865  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.548  -1.105   1.935  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.241  -1.072   1.892  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.429  -0.517   0.800  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.588   0.651   1.140  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.600   0.418   2.248  1.00  0.00           C  
HETATM   18  O1  UNL     1       1.402   0.089   3.415  1.00  0.00           O  
HETATM   19  C18 UNL     1      -0.094   1.700   2.532  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.946   1.564   3.662  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.715   2.406   1.434  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.826   2.022   0.606  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.931   0.823  -0.230  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.893  -0.333   0.518  1.00  0.00           O  
HETATM   25  C22 UNL     1      -3.267   0.796  -0.974  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.434  -0.431  -1.797  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.157  -1.390  -0.878  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.709  -0.488   0.168  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.253  -0.526   0.232  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.619   0.441   1.326  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.085   0.562   1.600  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.638  -0.761   2.033  1.00  0.00           C  
HETATM   33  C30 UNL     1     -10.077  -0.796   2.375  1.00  0.00           C  
HETATM   34  C31 UNL     1     -11.053  -0.441   1.321  1.00  0.00           C  
HETATM   35  O4  UNL     1     -10.905   0.840   0.829  1.00  0.00           O  
HETATM   36  C32 UNL     1     -11.122  -1.454   0.198  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.138  -0.973  -0.775  1.00  0.00           C  
HETATM   38  C34 UNL     1     -11.988  -0.676  -2.037  1.00  0.00           C  
HETATM   39  C35 UNL     1     -13.280  -0.245  -2.585  1.00  0.00           C  
HETATM   40  C36 UNL     1     -13.206   1.155  -3.118  1.00  0.00           C  
HETATM   41  O5  UNL     1     -14.209  -0.307  -1.530  1.00  0.00           O  
HETATM   42  C37 UNL     1     -13.538  -0.750  -0.415  1.00  0.00           C  
HETATM   43  O6  UNL     1     -14.074  -0.926   0.719  1.00  0.00           O  
HETATM   44  O7  UNL     1      -4.338   0.789  -0.105  1.00  0.00           O  
HETATM   45  H1  UNL     1      15.035   1.170  -3.647  1.00  0.00           H  
HETATM   46  H2  UNL     1      14.636  -0.516  -4.317  1.00  0.00           H  
HETATM   47  H3  UNL     1      15.304  -0.316  -2.655  1.00  0.00           H  
HETATM   48  H4  UNL     1      13.058  -0.840  -2.580  1.00  0.00           H  
HETATM   49  H5  UNL     1      12.543   0.648  -3.490  1.00  0.00           H  
HETATM   50  H6  UNL     1      13.903   2.066  -1.951  1.00  0.00           H  
HETATM   51  H7  UNL     1      14.313   0.690  -0.939  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.573   2.059  -1.338  1.00  0.00           H  
HETATM   53  H9  UNL     1      12.683   2.251   0.005  1.00  0.00           H  
HETATM   54  H10 UNL     1      12.098  -0.044   0.861  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.760   1.070   0.633  1.00  0.00           H  
HETATM   56  H12 UNL     1      11.271  -1.191  -1.403  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.935  -0.000  -1.360  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.297  -0.829   0.913  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.693  -1.984   0.824  1.00  0.00           H  
HETATM   60  H16 UNL     1       9.826  -3.029  -1.180  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.615  -3.158   0.102  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.618  -1.229  -2.285  1.00  0.00           H  
HETATM   63  H19 UNL     1       7.573  -2.630  -1.964  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.617   0.013  -0.382  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.411  -0.556  -1.565  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.702  -2.396  -0.228  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.941  -2.124   1.024  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.119   0.181   1.331  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.912  -0.025   0.068  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.008  -1.554   2.817  1.00  0.00           H  
HETATM   71  H27 UNL     1       2.679  -1.525   2.735  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.704  -1.364   0.516  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.989  -0.345  -0.151  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.960   0.993   0.258  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.182   1.567   1.389  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.014  -0.465   2.031  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.075   0.794   3.417  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.737   2.376   2.983  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.042   2.399   4.148  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.014   3.470   1.850  1.00  0.00           H  
HETATM   81  H37 UNL     1       0.135   2.808   0.710  1.00  0.00           H  
HETATM   82  H38 UNL     1      -1.974   2.910  -0.143  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.815   2.168   1.202  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.156   0.794  -1.048  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.203  -0.189   1.453  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.301   1.671  -1.663  1.00  0.00           H  
HETATM   87  H43 UNL     1      -2.453  -0.848  -2.151  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.068  -0.243  -2.713  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.005  -1.843  -1.442  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.468  -2.155  -0.457  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.414  -0.815   1.203  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.478  -1.576   0.514  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.683  -0.227  -0.739  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.118   0.070   2.263  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.175   1.437   1.033  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.636   1.041   0.776  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.177   1.247   2.495  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.345  -1.500   1.255  1.00  0.00           H  
HETATM   99  H55 UNL     1      -8.079  -1.106   2.952  1.00  0.00           H  
HETATM  100  H56 UNL     1     -10.310  -1.819   2.767  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.229  -0.043   3.212  1.00  0.00           H  
HETATM  102  H58 UNL     1     -12.073  -0.450   1.816  1.00  0.00           H  
HETATM  103  H59 UNL     1     -11.163   0.918  -0.135  1.00  0.00           H  
HETATM  104  H60 UNL     1     -11.451  -2.447   0.550  1.00  0.00           H  
HETATM  105  H61 UNL     1     -10.104  -1.462  -0.262  1.00  0.00           H  
HETATM  106  H62 UNL     1     -11.074  -0.736  -2.587  1.00  0.00           H  
HETATM  107  H63 UNL     1     -13.618  -0.978  -3.349  1.00  0.00           H  
HETATM  108  H64 UNL     1     -14.150   1.719  -2.924  1.00  0.00           H  
HETATM  109  H65 UNL     1     -12.363   1.732  -2.682  1.00  0.00           H  
HETATM  110  H66 UNL     1     -13.078   1.108  -4.221  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   14   70
CONECT   14   15   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   21   78
CONECT   20   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   25   84
CONECT   24   85
CONECT   25   26   44   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   44   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37  104  105
CONECT   37   38   38   42
CONECT   38   39  106
CONECT   39   40   41  107
CONECT   40  108  109  110
CONECT   41   42
CONECT   42   43   43
END

HMDB0039608
     RDKit          3D
Gigantetronenin
110111  0  0  0  0  0  0  0  0999 V2000
   14.6646    0.1584   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.2368   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4431    1.0815   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    1.4392   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212    0.4618    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111   -0.5323   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9261   -1.4261    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222   -2.4176   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344   -1.7981   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   -0.9122   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.6265    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -0.5729    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.1047    1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.0720    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.5172    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.6513    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.4179    2.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4020    0.0887    3.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    1.6996    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9458    1.5645    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.4064    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    2.0218    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.8226   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8933   -0.3334    0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    0.7956   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4338   -0.4310   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -1.3898   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.4875    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2529   -0.5263    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    0.4407    1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0850    0.5618    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6380   -0.7611    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0771   -0.7958    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0532   -0.4411    1.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9051    0.8405    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224   -1.4535    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1377   -0.9729   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9882   -0.6761   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2803   -0.2454   -2.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2059    1.1553   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2093   -0.3067   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5380   -0.7504   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0740   -0.9262    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.7887   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0347    1.1699   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6358   -0.5160   -4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3041   -0.3161   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0582   -0.8397   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433    0.6479   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030    2.0657   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131    0.6901   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    2.0591   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6834    2.2515    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976   -0.0437    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600    1.0697    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712   -1.1910   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -0.0000   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -0.8289    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -1.9843    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263   -3.0294   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -3.1576    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.2293   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734   -2.6300   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    0.0128   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.5561   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.3956   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -2.1243    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.1809    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.0246    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -1.5540    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -1.5253    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.3641    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.3452   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.9934    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.5666    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -0.4649    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.7936    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.3760    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    2.3988    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    3.4695    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.8081    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    2.9098   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    2.1681    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    0.7943   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.1892    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6710   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.8479   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.2427   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -1.8432   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -2.1554   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.8155    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -1.5757    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6834   -0.2275   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183    0.0705    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751    1.4374    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6361    1.0415    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    1.2465    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3446   -1.5000    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -1.1055    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3102   -1.8188    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2289   -0.0433    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0726   -0.4499    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1628    0.9175   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4510   -2.4469    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1042   -1.4615   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0735   -0.7361   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6185   -0.9777   -3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1496    1.7194   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3632    1.7319   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781    1.1078   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 28 44  1  0
 44 25  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
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 15 72  1  0
 15 73  1  0
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 16 75  1  0
 17 76  1  6
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 30 95  1  0
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 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  1
 35103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  6
 40108  1  0
 40109  1  0
 40110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₆O₇

Average Molecular Weight

622.928

Monoisotopic Molecular Weight

622.480854465

IUPAC Name

(5S)-3-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1R,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl]heptyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-3-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(1R,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl]heptyl]-5-methyl-5H-furan-2-one

CAS Registry Number

145403-31-2

SMILES

CCCCCCCCCCCC\C=C/CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31+,32-,33+,34+,35+,36+/m0/s1

InChI Key

LFIZQGRMDGWRQH-WSDOGQQSSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039608)
Cell membrane (HMDB: HMDB0039608)

Biofluid or Excreta

Urine (HMDB: HMDB0039608)

Cellular substructure

Extracellular (HMDB: HMDB0039608)
Membrane (HMDB: HMDB0039608)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039608)

Source

Endogenous

Endogenous (HMDB: HMDB0039608)

Animal

Animal (HMDB: HMDB0039608)

Plant

Plant (HMDB: HMDB0039608)

Exogenous

Food

Food (HMDB: HMDB0039608)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039608)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039608)

Cellular process

Cell signaling (HMDB: HMDB0039608)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039608)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039608)

Nutrient

Nutrient (HMDB: HMDB0039608)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039608)

Emulsifier (HMDB: HMDB0039608)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.2e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	7.05	ALOGPS
logP	8.23	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	179.66 m³·mol⁻¹	ChemAxon
Polarizability	77.54 Å³	ChemAxon
Number of Rings	2	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+H]+	248.635	30932474
DeepCCS	[M-H]-	246.81	30932474
DeepCCS	[M-2H]-	280.051	30932474
DeepCCS	[M+Na]+	254.241	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gigantetronenin	CCCCCCCCCCCC\C=C/CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	5258.8	Standard polar	33892256
Gigantetronenin	CCCCCCCCCCCC\C=C/CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4408.2	Standard non polar	33892256
Gigantetronenin	CCCCCCCCCCCC\C=C/CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4933.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gigantetronenin,1TMS,isomer #1	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4766.8	Semi standard non polar	33892256
Gigantetronenin,1TMS,isomer #2	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C	4775.0	Semi standard non polar	33892256
Gigantetronenin,1TMS,isomer #3	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4770.7	Semi standard non polar	33892256
Gigantetronenin,1TMS,isomer #4	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1	4786.9	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #1	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C	4734.6	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #2	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4688.6	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #3	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1	4708.0	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #4	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C	4694.5	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #5	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4720.0	Semi standard non polar	33892256
Gigantetronenin,2TMS,isomer #6	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1	4718.8	Semi standard non polar	33892256
Gigantetronenin,3TMS,isomer #1	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C	4654.5	Semi standard non polar	33892256
Gigantetronenin,3TMS,isomer #2	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4676.0	Semi standard non polar	33892256
Gigantetronenin,3TMS,isomer #3	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C)[C@H](O)CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1	4628.2	Semi standard non polar	33892256
Gigantetronenin,3TMS,isomer #4	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O[Si](C)(C)C)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C)O1)O[Si](C)(C)C	4637.5	Semi standard non polar	33892256
Gigantetronenin,1TBDMS,isomer #1	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4983.0	Semi standard non polar	33892256
Gigantetronenin,1TBDMS,isomer #2	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	4989.5	Semi standard non polar	33892256
Gigantetronenin,1TBDMS,isomer #3	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	4978.1	Semi standard non polar	33892256
Gigantetronenin,1TBDMS,isomer #4	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5011.6	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #1	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5141.0	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #2	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1	5129.3	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #3	CCCCCCCCCCCC/C=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5153.3	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #4	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)O[Si](C)(C)C(C)(C)C	5129.4	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #5	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@@H](CC[C@@H](O)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C	5160.4	Semi standard non polar	33892256
Gigantetronenin,2TBDMS,isomer #6	CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1	5153.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gigantetronenin GC-MS ("Gigantetronenin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 10V, Positive-QTOF	splash10-000i-1111194000-15d922cb8a9bc80aea03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 20V, Positive-QTOF	splash10-000i-4010092000-f59ed6051354706b0dd1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 40V, Positive-QTOF	splash10-052f-9211100000-eff7407e6619af7bdf63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 10V, Negative-QTOF	splash10-00di-2000009000-2611c100af9782b9b986	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 20V, Negative-QTOF	splash10-0fk9-1245139000-abf12980b4c13eef01bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gigantetronenin 40V, Negative-QTOF	splash10-0gbc-9872412000-98db1ef5606bef275958	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00044176

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Gigantetronenin (HMDB0039608)

MOL for HMDB0039608 (Gigantetronenin)

3D MOL for HMDB0039608 (Gigantetronenin)

3D SDF for HMDB0039608 (Gigantetronenin)

3D-SDF for HMDB0039608 (Gigantetronenin)

PDB for HMDB0039608 (Gigantetronenin)

3D PDB for HMDB0039608 (Gigantetronenin)

SMILES for HMDB0039608 (Gigantetronenin)

INCHI for HMDB0039608 (Gigantetronenin)

Structure for HMDB0039608 (Gigantetronenin)

3D Structure for HMDB0039608 (Gigantetronenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra