NP-MRD: Showing NP-Card for Neuroraxanthin (NP0026092)

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Record Information

Version

2.0

Created at

2021-06-19 18:02:29 UTC

Updated at

2021-06-29 23:51:25 UTC

NP-MRD ID

NP0026092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neuroraxanthin

Provided By

JEOL Database JEOL Logo

Description

Neurosporaxanthin is also known as b-apo-4'-carotenoate. Neurosporaxanthin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Neuroraxanthin is found in Fusarium Strain T-1 and Lycogola epidendron. Neuroraxanthin was first documented in 2008 (PMID: 18627463). Based on a literature review a significant number of articles have been published on Neurosporaxanthin (PMID: 21749649) (PMID: 33383912) (PMID: 32560158) (PMID: 31959816) (PMID: 30301164) (PMID: 30109637).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120023D          

 83 83  0  0  0  0            999 V2000
    1.6604    8.9039   -3.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    8.9624   -4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    8.0459   -5.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    6.8383   -5.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    5.8386   -4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    4.5901   -4.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.3990   -4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.6978   -3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    2.4081   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.5972   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.2802   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.2285   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.3906   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.6941   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.2711   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -3.5745    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -4.2454    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.7364    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -5.5624    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -6.3734    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -7.6632    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -8.5559    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -8.3613    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -9.8060    3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730  -10.8076    4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907  -12.0087    4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423  -13.0625    5.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846  -13.2243    5.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973  -14.2233    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981  -15.2206    6.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017  -14.1039    5.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    8.1977   -7.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8659    7.1827   -7.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    7.9409   -8.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    9.6339   -7.7868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3190   10.1453   -6.9198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7418   10.1834   -5.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0188    9.8680   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    8.6895   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    8.1528   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    6.7825   -5.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    5.9572   -4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    3.4546   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    5.1951   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    4.4153   -5.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    3.9460   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.1046   -3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.9345   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.3170   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.2119   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.4550   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.0744   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.2184   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -1.7465   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.0393    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.4199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.7531    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -3.6480    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -5.8991    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -6.0693    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -7.9101    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -9.1533    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -8.3815    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -7.4140    3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -9.9139    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375  -10.7342    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224  -12.0271    4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751  -13.3430    6.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086  -14.1128    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126  -12.3771    5.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042  -14.9380    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    7.2762   -7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    6.1495   -7.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    7.3258   -9.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    8.5769   -7.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.8981   -8.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    8.1547   -9.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   10.3257   -7.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    9.6671   -8.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    9.5102   -7.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   11.1511   -7.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   11.0669   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   10.3100   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  2  0  0  0  0
  6  8  2  0  0  0  0
 20 21  1  0  0  0  0
 37  2  1  0  0  0  0
 21 22  2  0  0  0  0
  8  9  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  2  0  0  0  0
 24 25  2  0  0  0  0
  9 10  2  0  0  0  0
 25 26  1  0  0  0  0
  3 32  1  0  0  0  0
 26 27  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
 13 14  1  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  2  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 27 29  1  0  0  0  0
 35 32  1  0  0  0  0
 29 30  2  0  0  0  0
 16 17  2  0  0  0  0
 29 31  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 52  1  0  0  0  0
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 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 59  1  0  0  0  0
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  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
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 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
    1.6604    8.9039   -3.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    8.9624   -4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    8.0459   -5.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    6.8383   -5.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    5.8386   -4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    4.5901   -4.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.3990   -4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.6978   -3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    2.4081   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.5972   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.2802   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.2285   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.3906   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.6941   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.2711   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -3.5745    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -4.2454    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.7364    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -5.5624    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -6.3734    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -7.6632    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -8.5559    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -8.3613    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -9.8060    3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730  -10.8076    4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907  -12.0087    4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423  -13.0625    5.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846  -13.2243    5.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973  -14.2233    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981  -15.2206    6.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017  -14.1039    5.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    8.1977   -7.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    7.1827   -7.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    7.9409   -8.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    9.6339   -7.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   10.1453   -6.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   10.1834   -5.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    9.8680   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    8.6895   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    8.1528   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    6.7825   -5.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    5.9572   -4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    3.4546   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    5.1951   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    4.4153   -5.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    3.9460   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.1046   -3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.9345   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.3170   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.2119   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5020   -2.2184   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -1.7465   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.0393    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.4199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.7531    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -3.6480    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -5.8991    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -6.0693    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -7.9101    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -9.1533    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -8.3815    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -7.4140    3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -9.9139    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375  -10.7342    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224  -12.0271    4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751  -13.3430    6.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086  -14.1128    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126  -12.3771    5.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042  -14.9380    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    7.2762   -7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    6.1495   -7.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    7.3258   -9.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    8.5769   -7.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.8981   -8.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    8.1547   -9.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   10.3257   -7.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    9.6671   -8.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    9.5102   -7.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   11.1511   -7.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   11.0669   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   10.3100   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 19  1  0
 36 37  1  0
 19 20  2  0
  6  8  2  0
 20 21  1  0
 37  2  1  0
 21 22  2  0
  8  9  1  0
 22 24  1  0
  2  3  2  0
 24 25  2  0
  9 10  2  0
 25 26  1  0
  3 32  1  0
 26 27  2  0
 10 11  1  0
  6  7  1  0
 11 12  1  0
 11 13  2  0
  2  1  1  0
  3  4  1  0
 32 33  1  0
 13 14  1  0
 32 34  1  0
 35 36  1  0
 17 18  1  0
 14 15  2  0
 22 23  1  0
  4  5  2  0
 27 28  1  0
 15 16  1  0
 27 29  1  0
 35 32  1  0
 29 30  2  0
 16 17  2  0
 29 31  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
  4 41  1  0
  5 42  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
M  END


  Mrv1652306192120023D          

 83 83  0  0  0  0            999 V2000
    1.6604    8.9039   -3.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    8.9624   -4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    8.0459   -5.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    6.8383   -5.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    5.8386   -4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    4.5901   -4.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.3990   -4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.6978   -3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    2.4081   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.5972   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.2802   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.2285   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.3906   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.6941   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.2711   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -3.5745    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -4.2454    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.7364    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -5.5624    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -6.3734    2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -7.6632    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -8.5559    3.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -8.3613    3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -9.8060    3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730  -10.8076    4.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907  -12.0087    4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423  -13.0625    5.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846  -13.2243    5.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973  -14.2233    5.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981  -15.2206    6.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017  -14.1039    5.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    8.1977   -7.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8659    7.1827   -7.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    7.9409   -8.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    9.6339   -7.7868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3190   10.1453   -6.9198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7418   10.1834   -5.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0188    9.8680   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    8.6895   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    8.1528   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    6.7825   -5.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    5.9572   -4.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    3.4546   -4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    5.1951   -3.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    4.4153   -5.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    3.9460   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.1046   -3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.9345   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.3170   -3.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.2119   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.4550   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.0744   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.2184   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -1.7465   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.0393    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.4199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.7531    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -3.6480    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -5.8991    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -6.0693    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -7.9101    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769   -9.1533    3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -8.3815    4.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -7.4140    3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -9.9139    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375  -10.7342    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224  -12.0271    4.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751  -13.3430    6.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086  -14.1128    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126  -12.3771    5.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042  -14.9380    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    7.2762   -7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    6.1495   -7.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    7.3258   -9.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    8.5769   -7.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.8981   -8.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    8.1547   -9.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   10.3257   -7.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    9.6671   -8.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    9.5102   -7.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   11.1511   -7.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   11.0669   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   10.3100   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  2  0  0  0  0
  6  8  2  0  0  0  0
 20 21  1  0  0  0  0
 37  2  1  0  0  0  0
 21 22  2  0  0  0  0
  8  9  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  2  0  0  0  0
 24 25  2  0  0  0  0
  9 10  2  0  0  0  0
 25 26  1  0  0  0  0
  3 32  1  0  0  0  0
 26 27  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
 13 14  1  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  2  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 27 29  1  0  0  0  0
 35 32  1  0  0  0  0
 29 30  2  0  0  0  0
 16 17  2  0  0  0  0
 29 31  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026092

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

> <INCHI_KEY>
UGJYMKZYSUMAKJ-ZGMBEONKSA-N

> <FORMULA>
C35H46O2

> <MOLECULAR_WEIGHT>
498.751

> <EXACT_MASS>
498.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.655608918209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
9.059934783666666

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209474020258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
172.62350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neurosporaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 83  0  0  0  0  0  0  0  0999 V2000
    1.6604    8.9039   -3.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    8.9624   -4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    8.0459   -5.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    6.8383   -5.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    5.8386   -4.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    4.5901   -4.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    4.3990   -4.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.6978   -3.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    2.4081   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.5972   -2.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.2802   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.2285   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.3906   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.6941   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.2711   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -3.5745    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -4.2454    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.7364    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4920   -1.7465   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -4.0393    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -4.4199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.7531    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092   -3.6480    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -5.8991    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -6.0693    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7375  -10.7342    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0751  -13.3430    6.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086  -14.1128    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126  -12.3771    5.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042  -14.9380    5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    7.2762   -7.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    6.1495   -7.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    7.3258   -9.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    8.5769   -7.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.8981   -8.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    8.1547   -9.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   10.3257   -7.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    9.6671   -8.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    9.5102   -7.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   11.1511   -7.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   11.0669   -5.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   10.3100   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.660   8.904  -3.494  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.508   8.962  -4.996  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.008   8.046  -5.861  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.683   6.838  -5.391  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.044   5.839  -4.759  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.637   4.590  -4.271  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.118   4.399  -4.492  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.828   3.698  -3.661  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.192   2.408  -3.104  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.296   1.597  -2.515  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.562   0.280  -1.924  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.982  -0.229  -1.976  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.526  -0.391  -1.373  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.554  -1.694  -0.739  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.544  -2.271  -0.221  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.517  -3.575   0.414  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.552  -4.245   0.964  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.972  -3.736   1.016  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.287  -5.562   1.555  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.183  -6.373   2.144  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.819  -7.663   2.701  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.628  -8.556   3.312  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.108  -8.361   3.531  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.033  -9.806   3.800  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.673 -10.808   4.428  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.991 -12.009   4.873  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.542 -13.063   5.509  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.985 -13.224   5.895  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.697 -14.223   5.899  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.098 -15.221   6.475  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.402 -14.104   5.565  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.899   8.198  -7.394  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.866   7.183  -7.934  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.247   7.941  -8.107  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.458   9.634  -7.787  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.319  10.145  -6.920  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.742  10.183  -5.457  0.00  0.00           C+0
HETATM   38  H   UNK     0       2.019   9.868  -3.117  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.694   8.690  -3.027  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.377   8.153  -3.154  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.744   6.782  -5.613  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.973   5.957  -4.589  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.504   3.455  -4.103  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.684   5.195  -3.996  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.351   4.415  -5.562  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.771   3.946  -3.558  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.230   2.105  -3.177  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.261   1.935  -2.459  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.319  -0.317  -3.015  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.116  -1.212  -1.521  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.653   0.455  -1.445  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.460   0.074  -1.392  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.502  -2.218  -0.683  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.492  -1.746  -0.277  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.470  -4.039   0.432  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.644  -4.420   0.485  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.106  -2.753   0.561  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.309  -3.648   2.055  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.251  -5.899   1.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.220  -6.069   2.216  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.761  -7.910   2.597  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.677  -9.153   3.031  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.343  -8.382   4.602  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.492  -7.414   3.147  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.962  -9.914   3.625  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.737 -10.734   4.619  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.922 -12.027   4.655  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.075 -13.343   6.981  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.409 -14.113   5.415  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.613 -12.377   5.613  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.004 -14.938   5.890  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.101   7.276  -7.428  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.206   6.149  -7.798  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.696   7.326  -9.007  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.040   8.577  -7.698  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.571   6.898  -8.014  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.170   8.155  -9.180  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.307  10.326  -7.689  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.156   9.667  -8.841  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.567   9.510  -7.038  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.026  11.151  -7.242  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.371  11.067  -5.287  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.158  10.310  -4.843  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   37    3    1                                                  
CONECT    3    2   32    4                                                  
CONECT    4    3    5   41                                                  
CONECT    5    6    4   42                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   46                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   49   50   51                                             
CONECT   13   11   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17   56   57   58                                             
CONECT   19   17   20   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   68   69   70                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   71                                                       
CONECT   32    3   33   34   35                                             
CONECT   33   32   72   73   74                                             
CONECT   34   32   75   76   77                                             
CONECT   35   36   32   78   79                                             
CONECT   36   37   35   80   81                                             
CONECT   37   36    2   82   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

RDKit          3D

83 83  0  0  0  0  0  0  0  0999 V2000
    1.6604    8.9039   -3.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    8.9624   -4.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
4'-Apo-beta,psi-caroten-4'-Oic acid	ChEBI
4'-Apo-beta-caroten-4'-Oic acid	ChEBI
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	ChEBI
all-trans-Neurosporaxanthin	ChEBI
beta-Apo-4'-carotenoic acid	ChEBI
4'-Apo-b,psi-caroten-4'-Oate	Generator
4'-Apo-b,psi-caroten-4'-Oic acid	Generator
4'-Apo-beta,psi-caroten-4'-Oate	Generator
4'-Apo-β,psi-caroten-4'-Oate	Generator
4'-Apo-β,psi-caroten-4'-Oic acid	Generator
4'-Apo-b-caroten-4'-Oate	Generator
4'-Apo-b-caroten-4'-Oic acid	Generator
4'-Apo-beta-caroten-4'-Oate	Generator
4'-Apo-β-caroten-4'-Oate	Generator
4'-Apo-β-caroten-4'-Oic acid	Generator
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate	Generator
b-Apo-4'-carotenoate	Generator
b-Apo-4'-carotenoic acid	Generator
beta-Apo-4'-carotenoate	Generator
Β-apo-4'-carotenoate	Generator
Β-apo-4'-carotenoic acid	Generator

Chemical Formula

C₃₅H₄₆O₂

Average Mass

498.7510 Da

Monoisotopic Mass

498.34978 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid

Traditional Name

neurosporaxanthin

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])\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])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

InChI Key

UGJYMKZYSUMAKJ-ZGMBEONKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusarium Strain T-1	JEOL database	Sakaki, H., et al, J. Nat. Prod. 65, 1683 (2002)
Lycogola epidendron	-	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Neurospora crassa	KNApSAcK Database	22123792
Neurospora sitophila	KNApSAcK Database	22123792
Rhodotorula spp.	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	8.8	ALOGPS
logP	9.06	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.62 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

7540

Good Scents ID

Not Available

References

General References

Estrada AF, Youssar L, Scherzinger D, Al-Babili S, Avalos J: The ylo-1 gene encodes an aldehyde dehydrogenase responsible for the last reaction in the Neurospora carotenoid pathway. Mol Microbiol. 2008 Sep;69(5):1207-20. doi: 10.1111/j.1365-2958.2008.06349.x. Epub 2008 Jul 4. [PubMed:18627463 ]
Diaz-Sanchez V, Estrada AF, Trautmann D, Al-Babili S, Avalos J: The gene carD encodes the aldehyde dehydrogenase responsible for neurosporaxanthin biosynthesis in Fusarium fujikuroi. FEBS J. 2011 Sep;278(17):3164-76. doi: 10.1111/j.1742-4658.2011.08242.x. Epub 2011 Aug 8. [PubMed:21749649 ]
Marente J, Avalos J, Limon MC: Controlled Transcription of Regulator Gene carS by Tet-on or by a Strong Promoter Confirms Its Role as a Repressor of Carotenoid Biosynthesis in Fusarium fujikuroi. Microorganisms. 2020 Dec 29;9(1). pii: microorganisms9010071. doi: 10.3390/microorganisms9010071. [PubMed:33383912 ]
Parra-Rivero O, Barros MP, Prado MDM, Gil JV, Hornero-Mendez D, Zacarias L, Rodrigo MJ, Limon MC, Avalos J: Neurosporaxanthin Overproduction by Fusarium fujikuroi and Evaluation of Its Antioxidant Properties. Antioxidants (Basel). 2020 Jun 16;9(6). pii: antiox9060528. doi: 10.3390/antiox9060528. [PubMed:32560158 ]
Parra-Rivero O, Pardo-Medina J, Gutierrez G, Limon MC, Avalos J: A novel lncRNA as a positive regulator of carotenoid biosynthesis in Fusarium. Sci Rep. 2020 Jan 20;10(1):678. doi: 10.1038/s41598-020-57529-2. [PubMed:31959816 ]
Cambaza E: Comprehensive Description of Fusarium graminearum Pigments and Related Compounds. Foods. 2018 Oct 5;7(10). pii: foods7100165. doi: 10.3390/foods7100165. [PubMed:30301164 ]
Hornero-Mendez D, Limon MC, Avalos J: HPLC Analysis of Carotenoids in Neurosporaxanthin-Producing Fungi. Methods Mol Biol. 2018;1852:269-281. doi: 10.1007/978-1-4939-8742-9_16. [PubMed:30109637 ]
Sakaki, H., et al. (2002). Sakaki, H., et al, J. Nat. Prod. 65, 1683 (2002). J. Nat. Prod..

Showing NP-Card for Neuroraxanthin (NP0026092)

MOL for NP0026092 (Neuroraxanthin)

3D MOL for NP0026092 (Neuroraxanthin)

3D SDF for NP0026092 (Neuroraxanthin)

3D-SDF for NP0026092 (Neuroraxanthin)

PDB for NP0026092 (Neuroraxanthin)

3D PDB for NP0026092 (Neuroraxanthin)

SMILES for NP0026092 (Neuroraxanthin)

INCHI for NP0026092 (Neuroraxanthin)

Structure for NP0026092 (Neuroraxanthin)

3D Structure for NP0026092 (Neuroraxanthin)