NP-MRD: Showing NP-Card for Synechoxanthin (NP0007945)

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Record Information

Version

2.0

Created at

2020-12-09 05:33:59 UTC

Updated at

2021-07-15 16:59:00 UTC

NP-MRD ID

NP0007945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Synechoxanthin

Provided By

NPAtlas

Description

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Synechoxanthin is found in Synechococcus sp. PCC 7002. Synechoxanthin was first documented in 2008 (PMID: 18715035). Based on a literature review very few articles have been published on 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 88 89  0  0  0  0            999 V2000
    2.5541    1.7475    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.4255    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.0378    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.8509    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.4592    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.2130    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    2.5673    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.7160    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868    1.4246    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    1.0918    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    2.1672    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    2.0026    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3987    0.7343    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8409    0.6571    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4317   -0.4317    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6406    1.7983    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317   -0.3166    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   -1.6789    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -0.1303    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2983   -1.3653    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.4725    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.1503    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9964    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.5302    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.2706   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.6568   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.6686    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -1.3208   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.6522   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -1.1934   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870   -2.6058   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -0.3741   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -0.8416   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3663   -0.0609   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3104    1.2664    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4351    2.0596    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6656    1.4740    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8516    2.3021    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    3.5056    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1078    1.8163    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7751    0.1600   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0920   -0.4586   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6004   -0.6041   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7752   -1.9933   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.4818    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    2.2047    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.5835    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.9482    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.8327    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.5672    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    2.6863    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    3.2893    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166    2.8933    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.2358    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644    2.4231    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    3.1608    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5449    2.8562    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4042    2.5807   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999   -2.2053   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823   -1.6383   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -2.2518    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9924   -2.1828    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648   -1.3035    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   -1.6864   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.4406   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.8660    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.9749   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.4963    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.7114   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -2.9422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -3.3968    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.3792    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.3382   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    0.3916    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -2.7076   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925   -3.2118   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957   -3.0427   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    0.6651    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.8804   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3707    1.7364    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3959    3.0929    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8284    2.3569   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6110    0.0602   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7887   -0.4149    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9939   -1.5166   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4599   -2.4745    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2984   -2.0537   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8950   -2.6154   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 32 33  2  0  0  0  0
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 43 34  1  0  0  0  0
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M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    2.5541    1.7475    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.4255    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.0378    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.8509    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.4592    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.2130    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    2.5673    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.7160    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868    1.4246    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    1.0918    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    2.1672    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    2.0026    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3987    0.7343    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6406    1.7983    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317   -0.3166    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2983   -1.3653    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.4725    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.1503    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9964    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.5302    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.2706   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9644    2.4231    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5449    2.8562    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4042    2.5807   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999   -2.2053   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823   -1.6383   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -2.2518    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9924   -2.1828    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648   -1.3035    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   -1.6864   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.4406   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.8660    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.9749   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.4963    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.7114   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -2.9422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -3.3968    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.3792    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.3382   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    0.3916    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -2.7076   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925   -3.2118   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957   -3.0427   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    0.6651    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.8804   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3707    1.7364    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3959    3.0929    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8284    2.3569   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6110    0.0602   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7887   -0.4149    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9939   -1.5166   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2984   -2.0537   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8950   -2.6154   -0.8127 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  2 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
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 30 32  1  0
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 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
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 41 42  1  0
 41 43  2  0
 43 44  1  0
 19 10  1  0
 43 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
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 21 65  1  0
 22 66  1  0
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 40 82  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
M  END


  Mrv1652307012119533D          

 88 89  0  0  0  0            999 V2000
    2.5541    1.7475    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.4255    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.0378    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.8509    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.4592    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.2130    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    2.5673    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.7160    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868    1.4246    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    1.0918    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    2.1672    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    2.0026    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3987    0.7343    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8409    0.6571    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4317   -0.4317    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6406    1.7983    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0330   -1.6789    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2983   -1.3653    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.4725    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.1503    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9964    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5956   -2.6568   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2349   -1.3208   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.6522   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -1.1934   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870   -2.6058   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -0.3741   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -0.8416   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3663   -0.0609   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8516    2.3021    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1078    1.8163    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7751    0.1600   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0920   -0.4586   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6004   -0.6041   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7752   -1.9933   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.4818    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    2.2047    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.5835    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.9482    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.8327    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.5672    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    2.6863    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    3.2893    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166    2.8933    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.2358    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644    2.4231    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3784    0.8660    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4523   -2.9422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -3.3968    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 17 19  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
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 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 19 10  1  0  0  0  0
 43 34  1  0  0  0  0
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  1 47  1  0  0  0  0
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  4 49  1  0  0  0  0
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  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
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 21 65  1  0  0  0  0
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 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
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 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
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 32 78  1  0  0  0  0
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 40 82  1  0  0  0  0
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 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C2=C([H])C([H])=C(C(=O)O[H])C(=C2C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+

> <INCHI_KEY>
BFYXFUUHZKWAJW-TUOVYMBRSA-N

> <FORMULA>
C40H44O4

> <MOLECULAR_WEIGHT>
588.788

> <EXACT_MASS>
588.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
74.99915817810421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
10.873108698

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.311153867582335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7090938762543724

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
195.86680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
    2.5541    1.7475    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.4255    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.0378    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.8509    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.4592    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.2130    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    2.5673    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.7160    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868    1.4246    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    1.0918    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    2.1672    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    2.0026    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3987    0.7343    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8409    0.6571    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4317   -0.4317    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6406    1.7983    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317   -0.3166    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   -1.6789    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -0.1303    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2983   -1.3653    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.4725    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.1503    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.9964    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.5302    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.2706   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.6568   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.6686    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -1.3208   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.6522   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7046   -1.1934   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870   -2.6058   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9288   -0.3741   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1500   -0.8416   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3663   -0.0609   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3104    1.2664    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4351    2.0596    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6656    1.4740    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8516    2.3021    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    3.5056    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1078    1.8163    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7751    0.1600   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0920   -0.4586   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6004   -0.6041   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7752   -1.9933   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    2.4818    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    2.2047    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.5835    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -0.9482    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.8327    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.5672    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    2.6863    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1167    3.2893    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166    2.8933    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.2358    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644    2.4231    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    3.1608    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5449    2.8562    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4042    2.5807   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999   -2.2053   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823   -1.6383   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -2.2518    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9924   -2.1828    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648   -1.3035    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8702   -1.6864   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.4406   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    0.8660    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.9749   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.4963    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.7114   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -2.9422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -3.3968    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.3792    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -2.3382   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167    0.3916    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -2.7076   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8925   -3.2118   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957   -3.0427   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    0.6651    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1900   -1.8804   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3707    1.7364    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3959    3.0929    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8284    2.3569   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6110    0.0602   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7887   -0.4149    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9939   -1.5166   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4599   -2.4745    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2984   -2.0537   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8950   -2.6154   -0.8127 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
  2 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  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 19 10  1  0
 43 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 35 80  1  0
 36 81  1  0
 40 82  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.554   1.748   1.036  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.977   0.426   0.578  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.359   0.038   0.417  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.341   0.851   0.718  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.746   0.459   0.551  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.764   1.213   0.834  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.610   2.567   1.369  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.143   0.716   0.580  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.187   1.425   0.846  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.582   1.092   0.667  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.508   2.167   0.707  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.849   2.003   0.558  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.399   0.734   0.352  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.841   0.657   0.243  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.432  -0.432   0.214  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.641   1.798   0.163  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.532  -0.317   0.309  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.033  -1.679   0.029  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.135  -0.130   0.471  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.298  -1.365   0.537  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.041  -0.473   0.252  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.627  -0.150   0.341  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.350  -0.996   0.038  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.705  -0.530   0.172  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.786  -1.271  -0.092  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.596  -2.657  -0.549  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.112  -0.669   0.050  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.235  -1.321  -0.180  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.522  -0.652  -0.022  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.705  -1.193  -0.215  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.787  -2.606  -0.627  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.929  -0.374  -0.043  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.150  -0.842  -0.225  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.366  -0.061  -0.063  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.310   1.266   0.318  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.435   2.060   0.467  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.666   1.474   0.218  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.852   2.302   0.365  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.713   3.506   0.723  0.00  0.00           O+0
HETATM   40  O   UNK     0     -16.108   1.816   0.125  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.775   0.160  -0.162  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.092  -0.459  -0.424  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.600  -0.604  -0.300  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.775  -1.993  -0.710  0.00  0.00           C+0
HETATM   45  H   UNK     0       3.322   2.482   1.242  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.847   2.205   0.290  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.916   1.583   1.952  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.644  -0.948   0.040  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.143   1.833   1.099  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.892  -0.567   0.151  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.251   2.686   2.306  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.117   3.289   0.657  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.617   2.893   1.643  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.238  -0.236   0.113  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.964   2.423   1.282  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.123   3.161   0.862  0.00  0.00           H+0
HETATM   57  H   UNK     0      14.545   2.856   0.594  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.404   2.581  -0.447  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.200  -2.205  -0.550  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.882  -1.638  -0.711  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.360  -2.252   0.889  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.992  -2.183   0.929  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.565  -1.304   1.385  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.870  -1.686  -0.393  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.376  -1.441  -0.079  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.378   0.866   0.687  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.054  -1.975  -0.287  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.902   0.496   0.511  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.673  -2.711  -1.203  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.452  -2.942  -1.205  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.529  -3.397   0.284  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.211   0.379   0.362  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.185  -2.338  -0.485  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.517   0.392   0.284  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.936  -2.708  -1.717  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.893  -3.212  -0.360  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.696  -3.043  -0.128  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.795   0.665   0.247  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.190  -1.880  -0.523  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.371   1.736   0.516  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.396   3.093   0.767  0.00  0.00           H+0
HETATM   82  H   UNK     0     -16.828   2.357  -0.366  0.00  0.00           H+0
HETATM   83  H   UNK     0     -15.611   0.060  -1.274  0.00  0.00           H+0
HETATM   84  H   UNK     0     -15.789  -0.415   0.446  0.00  0.00           H+0
HETATM   85  H   UNK     0     -14.994  -1.517  -0.788  0.00  0.00           H+0
HETATM   86  H   UNK     0     -13.460  -2.474   0.039  0.00  0.00           H+0
HETATM   87  H   UNK     0     -13.298  -2.054  -1.703  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.895  -2.615  -0.813  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   21                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   51   52   53                                             
CONECT    8    6    9   54                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11   13   57                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   58                                                       
CONECT   17   13   18   19                                                  
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   10                                                  
CONECT   20   19   62   63   64                                             
CONECT   21    2   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   69   70   71                                             
CONECT   27   25   28   72                                                  
CONECT   28   27   29   73                                                  
CONECT   29   28   30   74                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   75   76   77                                             
CONECT   32   30   33   78                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   37   81                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   82                                                       
CONECT   41   37   42   43                                                  
CONECT   42   41   83   84   85                                             
CONECT   43   41   44   34                                                  
CONECT   44   43   86   87   88                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   40                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

RDKit          3D

88 89  0  0  0  0  0  0  0  0999 V2000
    2.5541    1.7475    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.4255    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.0378    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.8509    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.4592    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.2130    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    2.5673    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430    0.7160    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5817    1.0918    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    2.1672    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    2.0026    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3987    0.7343    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3784    0.8660    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6729   -2.7114   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 76  1  0
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 44 86  1  0
 44 87  1  0
 44 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoate	Generator
(all-e) Chi,chi-caroten-18,18'-dioic acid	MeSH

Chemical Formula

C₄₀H₄₄O₄

Average Mass

588.7880 Da

Monoisotopic Mass

588.32396 Da

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-carboxy-2,3-dimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3-dimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(C=C1)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(C)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+

InChI Key

BFYXFUUHZKWAJW-TUOVYMBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Synechococcus sp. PCC 7002	NPAtlas	18715035

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Benzoic acid or derivatives
Benzoic acid
Benzoyl
O-xylene
Styrene
Xylene
Monocyclic benzene moiety
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	8.26	ALOGPS
logP	10.87	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	195.87 m³·mol⁻¹	ChemAxon
Polarizability	75 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

External Links

NPAtlas ID

NPA009497

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040427

Chemspider ID

28285568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44237248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Graham JE, Lecomte JT, Bryant DA: Synechoxanthin, an aromatic C40 xanthophyll that is a major carotenoid in the cyanobacterium Synechococcus sp. PCC 7002. J Nat Prod. 2008 Sep;71(9):1647-50. doi: 10.1021/np800310b. Epub 2008 Aug 21. [PubMed:18715035 ]

Showing NP-Card for Synechoxanthin (NP0007945)

MOL for NP0007945 (Synechoxanthin)

3D MOL for NP0007945 (Synechoxanthin)

3D SDF for NP0007945 (Synechoxanthin)

3D-SDF for NP0007945 (Synechoxanthin)

PDB for NP0007945 (Synechoxanthin)

3D PDB for NP0007945 (Synechoxanthin)

SMILES for NP0007945 (Synechoxanthin)

INCHI for NP0007945 (Synechoxanthin)

Structure for NP0007945 (Synechoxanthin)

3D Structure for NP0007945 (Synechoxanthin)