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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:46 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030100

Secondary Accession Numbers

HMDB30100

Metabolite Identification

Common Name

(8'R)-Neochrome

Description

(8'R)-Neochrome belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on (8'R)-Neochrome.

Structure

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


  Mrv1652305221920012D          

 58 60  0  0  1  0            999 V2000
   -5.1212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    9.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404    7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2462    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6587    9.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    9.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.2462    8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    7.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8962   10.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    7.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3087    9.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    2.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 23 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  2  0  0  0  0
 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32  4  1  1  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 24  1  0  0  0  0
 35 33  1  6  0  0  0
 36 23  2  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 38 37  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 39 36  1  0  0  0  0
 40 10  1  1  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 41 11  1  1  0  0  0
 41 26  1  0  0  0  0
 41 37  1  0  0  0  0
 34 42  1  1  0  0  0
 40 43  1  6  0  0  0
 44 35  1  0  0  0  0
 44 41  1  0  0  0  0
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 53 20  1  0  0  0  0
 54 21  1  0  0  0  0
 55 22  1  0  0  0  0
 32 56  1  6  0  0  0
 34 57  1  6  0  0  0
 35 58  1  1  0  0  0
M  END

HMDB0030100
     RDKit          3D
(8'R)-Neochrome
102104  0  0  0  0  0  0  0  0999 V2000
   -7.9836   -2.6738    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -1.2026    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3258   -0.5995    2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2760    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256   -0.0183    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    1.2262   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8090    0.9759   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4746    2.1070    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7507    1.9333   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8019    0.9768   -0.8473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0153    1.7078   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0242   -0.2230    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7110   -1.0157    0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8508   -2.1163    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4837   -1.5258   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -0.4970    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.1440    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.4184    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.9480    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.3959    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.1344    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.5797    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.3161    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.0705    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9928    2.2265    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.4268   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.2546   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    0.6802   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4240    1.2207   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990    0.3352   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    0.1191    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    0.1087    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5127    1.3569    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717   -1.1433   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -1.9906   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8024   -1.8954   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388   -1.8537   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -0.4626   -1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2725    0.1768   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4018   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466   -3.0761    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -2.9063    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3639   -1.8817    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0289    0.5528    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -2.2030    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.6751    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -2.5854    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.9942    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.7607    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.9418    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.6098    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6408   -0.8175    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    0.9996    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.0722    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    2.2678   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1100   -0.8502   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7069   -2.4981   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3679    0.2373   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
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 16 17  1  0
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 43100  1  0
 43101  1  0
 43102  1  0
M  END


  Mrv1652305221920012D          

 58 60  0  0  1  0            999 V2000
   -5.1212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    9.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404    7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2462    7.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    9.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6587    7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    7.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8962   10.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    7.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    6.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    3.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    4.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    3.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    9.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    2.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 23 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 29 18  1  0  0  0  0
 30  2  1  0  0  0  0
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 30 20  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32  4  1  1  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 24  1  0  0  0  0
 35 33  1  6  0  0  0
 36 23  2  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 38 37  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 39 36  1  0  0  0  0
 40 10  1  1  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 41 11  1  1  0  0  0
 41 26  1  0  0  0  0
 41 37  1  0  0  0  0
 34 42  1  1  0  0  0
 40 43  1  6  0  0  0
 44 35  1  0  0  0  0
 44 41  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 54 21  1  0  0  0  0
 55 22  1  0  0  0  0
 32 56  1  6  0  0  0
 34 57  1  6  0  0  0
 35 58  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0030100

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23?,32-,34-,35+,40+,41+/m0/s1

> <INCHI_KEY>
CLGFMDWNSYMFRK-YXUJYRLOSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15721043332604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
8.167392933666669

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.266367835954682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038212416629914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7431377090697078

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
196.8286

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030100
     RDKit          3D
(8'R)-Neochrome
102104  0  0  0  0  0  0  0  0999 V2000
   -7.9836   -2.6738    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -1.2026    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3258   -0.5995    2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2760    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256   -0.0183    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    1.2262   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8090    0.9759   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4746    2.1070    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7507    1.9333   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8019    0.9768   -0.8473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0153    1.7078   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0242   -0.2230    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7110   -1.0157    0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8508   -2.1163    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4837   -1.5258   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -0.4970    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.1440    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.4184    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.9480    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.3959    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.1344    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.5797    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.3161    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.0705    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.7985    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6791    0.4268   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.2546   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    0.6802   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    1.4232   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    2.8954   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    0.9627   -1.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4240    1.2207   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990    0.3352   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    0.1191    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    0.1087    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5127    1.3569    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717   -1.1433   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -1.9906   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8024   -1.8954   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388   -1.8537   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -0.4626   -1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2725    0.1768   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4018   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466   -3.0761    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -2.9063    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9852   -3.1576    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7719   -0.3671    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5995    0.5368   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.9358   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9991    0.2092   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4025    1.8760    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6977    3.1711    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    1.9489    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6898    2.7504   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6482    0.6812   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3988    1.7286    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2509    0.1087    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8156   -0.8382   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9511   -2.3005    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4496   -3.0562    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3639   -1.8817    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7216   -2.1745   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0289    0.5528    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -2.2030    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.6751    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -2.5854    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.9942    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.7607    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.9418    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.6098    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    1.3423    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -1.1231    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    2.4083    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.4867   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.9407   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.6512   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    2.2982   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -0.3817   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    3.0754    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    3.3129   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    3.4477   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    1.5445   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    1.9803    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408   -0.8175    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    0.9996    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.0722    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    2.2678   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1573    1.5576    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1808    1.2996   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4496   -0.8755   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4803   -1.7715    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -3.0734   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1100   -0.8502   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   -2.3821   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7069   -2.4981   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   -2.4074   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -2.3840   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6428    1.2235   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134   -0.3908   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3679    0.2373   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 13  5  1  0
 44 32  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  6
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 12 59  1  0
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 31 83  1  0
 32 84  1  6
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 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  1
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -9.560  10.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710   4.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.180  13.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.080  17.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.080  15.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.302  13.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.020   8.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.250   6.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.640  10.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.560   8.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.710   6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.870   9.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.180  10.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.490  12.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.260  13.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.030  17.513   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.340  16.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.330   9.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.950  12.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.570  17.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.030  14.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.260  16.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.570  14.846   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -20.340  18.847   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -21.017  14.319   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.250   9.511   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.020   5.510   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.870  12.179   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.400   2.843   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -10.330   6.844   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.940   8.178   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -12.640   8.178   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0     -14.950   9.511   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.630   6.844   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.320   5.510   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -17.260  10.845   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.258   5.153   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -21.110  17.513   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.521   4.215   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   41                                                            
CONECT   12   13   16   45                                                  
CONECT   13   12   17   46                                                  
CONECT   14   18   19   47                                                  
CONECT   15   20   21   48                                                  
CONECT   16   12   29   49                                                  
CONECT   17   13   30   50                                                  
CONECT   18   14   29   51                                                  
CONECT   19   14   31   52                                                  
CONECT   20   15   30   53                                                  
CONECT   21   15   33   54                                                  
CONECT   22   23   31   55                                                  
CONECT   23   22   36                                                       
CONECT   24   35   37                                                       
CONECT   25   32   38                                                       
CONECT   26   32   41                                                       
CONECT   27   34   39                                                       
CONECT   28   34   40                                                       
CONECT   29    1   16   18                                                  
CONECT   30    2   17   20                                                  
CONECT   31    3   19   22                                                  
CONECT   32    4   25   26   56                                             
CONECT   33    5   21   35                                                  
CONECT   34   27   28   42   57                                             
CONECT   35   24   33   44   58                                             
CONECT   36   23   39   40                                                  
CONECT   37   24   38   41                                                  
CONECT   38    6    7   25   37                                             
CONECT   39    8    9   27   36                                             
CONECT   40   10   28   36   43                                             
CONECT   41   11   26   37   44                                             
CONECT   42   34                                                            
CONECT   43   40                                                            
CONECT   44   35   41                                                       
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   32                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0030100
HETATM    1  C1  UNL     1      -7.984  -2.674   2.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.067  -1.203   2.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.326  -0.600   2.659  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.052  -0.276   1.602  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.726  -0.018   0.529  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.400   1.226  -0.135  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.809   0.976  -1.514  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.475   2.107   0.617  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.751   1.933  -0.354  1.00  0.00           C  
HETATM   10  C10 UNL     1     -12.802   0.977  -0.847  1.00  0.00           C  
HETATM   11  O1  UNL     1     -14.015   1.708  -0.829  1.00  0.00           O  
HETATM   12  C11 UNL     1     -13.024  -0.223   0.005  1.00  0.00           C  
HETATM   13  C12 UNL     1     -11.711  -1.016   0.147  1.00  0.00           C  
HETATM   14  C13 UNL     1     -11.851  -2.116   1.145  1.00  0.00           C  
HETATM   15  O2  UNL     1     -11.484  -1.526  -1.155  1.00  0.00           O  
HETATM   16  C14 UNL     1      -6.961  -0.497   2.126  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.716  -1.144   1.780  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.645  -0.418   1.584  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.337  -0.948   1.232  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.088  -2.396   1.094  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.308  -0.134   1.048  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.967  -0.580   0.691  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.014   0.316   0.536  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.372  -0.071   0.179  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.345   0.799   0.032  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.993   2.227   0.249  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.679   0.427  -0.321  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.697   1.255  -0.475  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.996   0.680  -0.840  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.071   1.423  -1.008  1.00  0.00           C  
HETATM   31  C29 UNL     1       6.875   2.895  -0.801  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.414   0.963  -1.359  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.424   1.221  -0.302  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.399   0.335  -0.492  1.00  0.00           C  
HETATM   35  C33 UNL     1      11.651   0.119   0.249  1.00  0.00           C  
HETATM   36  C34 UNL     1      11.259   0.109   1.738  1.00  0.00           C  
HETATM   37  C35 UNL     1      12.513   1.357   0.058  1.00  0.00           C  
HETATM   38  C36 UNL     1      12.372  -1.143  -0.028  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.894  -1.991  -1.144  1.00  0.00           C  
HETATM   40  C38 UNL     1      12.802  -1.895  -2.376  1.00  0.00           C  
HETATM   41  C39 UNL     1      10.439  -1.854  -1.498  1.00  0.00           C  
HETATM   42  C40 UNL     1       9.963  -0.463  -1.678  1.00  0.00           C  
HETATM   43  C41 UNL     1      10.272   0.177  -2.988  1.00  0.00           C  
HETATM   44  O3  UNL     1       8.552  -0.402  -1.536  1.00  0.00           O  
HETATM   45  H1  UNL     1      -7.347  -3.076   2.977  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.643  -2.906   1.153  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.985  -3.158   2.281  1.00  0.00           H  
HETATM   48  H4  UNL     1      -9.772  -0.367   3.573  1.00  0.00           H  
HETATM   49  H5  UNL     1     -10.599   0.537  -2.196  1.00  0.00           H  
HETATM   50  H6  UNL     1      -9.466   1.936  -1.945  1.00  0.00           H  
HETATM   51  H7  UNL     1      -8.999   0.209  -1.474  1.00  0.00           H  
HETATM   52  H8  UNL     1      -9.402   1.876   1.702  1.00  0.00           H  
HETATM   53  H9  UNL     1      -9.698   3.171   0.455  1.00  0.00           H  
HETATM   54  H10 UNL     1      -8.433   1.949   0.218  1.00  0.00           H  
HETATM   55  H11 UNL     1     -12.044   2.265   0.674  1.00  0.00           H  
HETATM   56  H12 UNL     1     -11.690   2.750  -1.070  1.00  0.00           H  
HETATM   57  H13 UNL     1     -12.648   0.681  -1.895  1.00  0.00           H  
HETATM   58  H14 UNL     1     -14.399   1.729   0.085  1.00  0.00           H  
HETATM   59  H15 UNL     1     -13.251   0.109   1.052  1.00  0.00           H  
HETATM   60  H16 UNL     1     -13.816  -0.838  -0.413  1.00  0.00           H  
HETATM   61  H17 UNL     1     -12.951  -2.300   1.304  1.00  0.00           H  
HETATM   62  H18 UNL     1     -11.450  -3.056   0.717  1.00  0.00           H  
HETATM   63  H19 UNL     1     -11.364  -1.882   2.115  1.00  0.00           H  
HETATM   64  H20 UNL     1     -10.722  -2.174  -1.138  1.00  0.00           H  
HETATM   65  H21 UNL     1      -7.029   0.553   2.233  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.672  -2.203   1.687  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.764   0.675   1.702  1.00  0.00           H  
HETATM   68  H24 UNL     1      -2.475  -2.585   0.166  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.002  -2.994   1.018  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.455  -2.761   1.955  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.516   0.942   1.172  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.739  -1.610   0.547  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.280   1.342   0.702  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.573  -1.123   0.032  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.873   2.408   1.339  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.025   2.487  -0.252  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.727   2.941  -0.160  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.862  -0.651  -0.474  1.00  0.00           H  
HETATM   79  H35 UNL     1       4.565   2.298  -0.332  1.00  0.00           H  
HETATM   80  H36 UNL     1       6.106  -0.382  -0.981  1.00  0.00           H  
HETATM   81  H37 UNL     1       6.479   3.075   0.214  1.00  0.00           H  
HETATM   82  H38 UNL     1       6.169   3.313  -1.532  1.00  0.00           H  
HETATM   83  H39 UNL     1       7.838   3.448  -0.852  1.00  0.00           H  
HETATM   84  H40 UNL     1       8.746   1.544  -2.244  1.00  0.00           H  
HETATM   85  H41 UNL     1       9.354   1.980   0.461  1.00  0.00           H  
HETATM   86  H42 UNL     1      11.641  -0.818   2.244  1.00  0.00           H  
HETATM   87  H43 UNL     1      11.626   1.000   2.273  1.00  0.00           H  
HETATM   88  H44 UNL     1      10.167   0.072   1.879  1.00  0.00           H  
HETATM   89  H45 UNL     1      11.853   2.268  -0.029  1.00  0.00           H  
HETATM   90  H46 UNL     1      13.157   1.558   0.946  1.00  0.00           H  
HETATM   91  H47 UNL     1      13.181   1.300  -0.808  1.00  0.00           H  
HETATM   92  H48 UNL     1      13.450  -0.876  -0.259  1.00  0.00           H  
HETATM   93  H49 UNL     1      12.480  -1.771   0.909  1.00  0.00           H  
HETATM   94  H50 UNL     1      11.996  -3.073  -0.820  1.00  0.00           H  
HETATM   95  H51 UNL     1      13.110  -0.850  -2.562  1.00  0.00           H  
HETATM   96  H52 UNL     1      12.277  -2.382  -3.198  1.00  0.00           H  
HETATM   97  H53 UNL     1      13.707  -2.498  -2.133  1.00  0.00           H  
HETATM   98  H54 UNL     1      10.293  -2.407  -2.456  1.00  0.00           H  
HETATM   99  H55 UNL     1       9.832  -2.384  -0.733  1.00  0.00           H  
HETATM  100  H56 UNL     1      10.643   1.223  -2.911  1.00  0.00           H  
HETATM  101  H57 UNL     1      11.013  -0.391  -3.606  1.00  0.00           H  
HETATM  102  H58 UNL     1       9.368   0.237  -3.664  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   16   16
CONECT    3    4    4   48
CONECT    4    5    5
CONECT    5    6   13
CONECT    6    7    8    9
CONECT    7   49   50   51
CONECT    8   52   53   54
CONECT    9   10   55   56
CONECT   10   11   12   57
CONECT   11   58
CONECT   12   13   59   60
CONECT   13   14   15
CONECT   14   61   62   63
CONECT   15   64
CONECT   16   17   65
CONECT   17   18   18   66
CONECT   18   19   67
CONECT   19   20   21   21
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   44   84
CONECT   33   34   34   85
CONECT   34   35   42
CONECT   35   36   37   38
CONECT   36   86   87   88
CONECT   37   89   90   91
CONECT   38   39   92   93
CONECT   39   40   41   94
CONECT   40   95   96   97
CONECT   41   42   98   99
CONECT   42   43   44
CONECT   43  100  101  102
END

HMDB0030100
     RDKit          3D
(8'R)-Neochrome
102104  0  0  0  0  0  0  0  0999 V2000
   -7.9836   -2.6738    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671   -1.2026    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3258   -0.5995    2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2760    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256   -0.0183    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4004    1.2262   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8090    0.9759   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4746    2.1070    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7507    1.9333   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8019    0.9768   -0.8473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.0153    1.7078   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0242   -0.2230    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7110   -1.0157    0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8508   -2.1163    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4837   -1.5258   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -0.4970    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.1440    1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -0.4184    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.9480    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.3959    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -0.1344    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.5797    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.3161    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.0705    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.7985    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    2.2265    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.4268   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    1.2546   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    0.6802   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    1.4232   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    2.8954   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    0.9627   -1.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4240    1.2207   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990    0.3352   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    0.1191    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    0.1087    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5127    1.3569    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717   -1.1433   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -1.9906   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8024   -1.8954   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388   -1.8537   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -0.4626   -1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2725    0.1768   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4018   -1.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3466   -3.0761    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -2.9063    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9852   -3.1576    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7719   -0.3671    3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5995    0.5368   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    1.9358   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9991    0.2092   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4025    1.8760    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6977    3.1711    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4327    1.9489    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0439    2.2646    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6898    2.7504   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6482    0.6812   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3988    1.7286    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2509    0.1087    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8156   -0.8382   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9511   -2.3005    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4496   -3.0562    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0289    0.5528    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -2.2030    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.6751    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -2.5854    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -2.9942    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.7607    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    0.9418    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.6098    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    1.3423    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -1.1231    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    2.4083    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    2.4867   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    2.9407   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.6512   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    2.2982   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -0.3817   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    3.0754    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    3.3129   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    3.4477   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7457    1.5445   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    1.9803    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6408   -0.8175    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261    0.9996    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.0722    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    2.2678   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1573    1.5576    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1808    1.2996   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4496   -0.8755   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4803   -1.7715    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9960   -3.0734   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1100   -0.8502   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771   -2.3821   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7069   -2.4981   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   -2.4074   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -2.3840   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6428    1.2235   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134   -0.3908   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3679    0.2373   -3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
  2 16  2  0
 16 17  1  0
 17 18  2  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
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 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
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 41 42  1  0
 42 43  1  6
 42 44  1  0
 13  5  1  0
 44 32  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
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 32 84  1  6
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 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  1
 40 95  1  0
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 41 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(8's)-Neochrome	HMDB
Neochrome	HMDB
(8'r)-Neochrome	MeSH

Chemical Formula

C₄₁H₅₈O₃

Average Molecular Weight

598.912

Monoisotopic Molecular Weight

598.438595728

IUPAC Name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

CAS Registry Number

59491-56-4

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O

InChI Identifier

InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23?,32-,34-,35+,40+,41+/m0/s1

InChI Key

CLGFMDWNSYMFRK-YXUJYRLOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030100)
Membrane (HMDB: HMDB0030100)

Source

Exogenous

Exogenous (HMDB: HMDB0030100)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Endogenous

Endogenous (HMDB: HMDB0030100)

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
Water Solubility	0.0006 g/L	ALOGPS
logP	9.07	ALOGPS
logP	8.17	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	76.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.472	30932474
DeepCCS	[M-H]-	272.748	30932474
DeepCCS	[M-2H]-	306.781	30932474
DeepCCS	[M+Na]+	280.801	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	264.1	32859911
AllCCS	[M+NH4]+	267.0	32859911
AllCCS	[M+Na]+	267.4	32859911
AllCCS	[M-H]-	237.9	32859911
AllCCS	[M+Na-2H]-	242.4	32859911
AllCCS	[M+HCOO]-	247.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.47 minutes	32390414
Predicted by Siyang on May 30, 2022	32.1222 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5209.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	686.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	343.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	315.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1610.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1058.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2718.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1042.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2127.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1123.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	697.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	213.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	774.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8'R)-Neochrome	[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O	5880.6	Standard polar	33892256
(8'R)-Neochrome	[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O	4332.0	Standard non polar	33892256
(8'R)-Neochrome	[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)[C@]1([H])O[C@]2(C)C[C@@]([H])(C)CC(C)(C)C2=C1)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([H])=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O	4226.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8'R)-Neochrome,1TMS,isomer #1	C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4478.5	Semi standard non polar	33892256
(8'R)-Neochrome,1TMS,isomer #2	C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[Si](C)(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4485.0	Semi standard non polar	33892256
(8'R)-Neochrome,2TMS,isomer #1	C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C)C[C@@]1(C)O[Si](C)(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4404.9	Semi standard non polar	33892256
(8'R)-Neochrome,1TBDMS,isomer #1	C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4698.6	Semi standard non polar	33892256
(8'R)-Neochrome,1TBDMS,isomer #2	C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[Si](C)(C)C(C)(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4700.5	Semi standard non polar	33892256
(8'R)-Neochrome,2TBDMS,isomer #1	C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)O[Si](C)(C)C(C)(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1	4853.0	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 - (8'R)-Neochrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1200190000-99fcdd20af56812b9a03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2400019000-944a4816e4e3c7c4cd6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8'R)-Neochrome GC-MS ("(8'R)-Neochrome,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - (8'R)-Neochrome 10V, Positive-QTOF	splash10-001i-0121190000-7fe4a0013f8786f98774	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 20V, Positive-QTOF	splash10-004i-0452910000-07b7d9ab4848699ae521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 40V, Positive-QTOF	splash10-0pba-3896620000-f743d43e463dcbabf011	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 10V, Negative-QTOF	splash10-0002-0400190000-23eed3dbf6e93158717c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 20V, Negative-QTOF	splash10-004j-0400290000-d6e71c0d3b276935d75c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 40V, Negative-QTOF	splash10-05o1-0710490000-511f48c12169510b177d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 10V, Negative-QTOF	splash10-0002-0100090000-cb07462e1f822a5dc0d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 20V, Negative-QTOF	splash10-0002-1503290000-26a1225177504880635b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 40V, Negative-QTOF	splash10-0002-0333190000-c7ebb24621a4ad3d3edf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 10V, Positive-QTOF	splash10-029w-0002290000-64affe8a73374e49420b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 20V, Positive-QTOF	splash10-0udm-1138980000-f9d9f04ab76b221c0ab2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8'R)-Neochrome 40V, Positive-QTOF	splash10-0002-0559100000-362a1e10a18cd2447a1a	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

C00023254

Chemspider ID

59693830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750958

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

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 ]
(). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (8'R)-Neochrome (HMDB0030100)

MOL for HMDB0030100 ((8'R)-Neochrome)

3D MOL for HMDB0030100 ((8'R)-Neochrome)

3D SDF for HMDB0030100 ((8'R)-Neochrome)

3D-SDF for HMDB0030100 ((8'R)-Neochrome)

PDB for HMDB0030100 ((8'R)-Neochrome)

3D PDB for HMDB0030100 ((8'R)-Neochrome)

SMILES for HMDB0030100 ((8'R)-Neochrome)

INCHI for HMDB0030100 ((8'R)-Neochrome)

Structure for HMDB0030100 ((8'R)-Neochrome)

3D Structure for HMDB0030100 ((8'R)-Neochrome)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra