NP-MRD: Showing NP-Card for (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol (NP0193019)

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Record Information

Version

1.0

Created at

2022-09-04 10:21:34 UTC

Updated at

2022-09-04 10:21:34 UTC

NP-MRD ID

NP0193019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol

Description

Nonaflavuxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol is found in Corynebacterium glutamicum. It was first documented in 2001 (PMID: 11432736). Based on a literature review a significant number of articles have been published on nonaflavuxanthin (PMID: 36068077) (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073) (PMID: 36068066).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212212D          

 46 45  0  0  0  0            999 V2000
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0993    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2427    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9572    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2427   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

110109  0  0  0  0  0  0  0  0999 V2000
  -15.3230   -0.3473    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3882   -1.2475    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7640   -2.5555    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9997   -1.0457    1.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0022   -0.9938    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1673    0.2460   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3173    0.3545   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3334   -0.8892   -2.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4616    1.6614   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7125    1.6719   -3.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9322    0.0397    2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7425    0.1863    3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4287    0.4284    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2086    1.6768    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -0.3723    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1024   -0.0326    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6625    0.7544    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -1.2019    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.9137    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -1.5786    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -1.1187    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -1.8669    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.7981    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.7518    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.2986   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.2930   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792    0.0753   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.4827   -2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    0.1369   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    0.3580   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    0.3153   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352    0.5234   -1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0162    0.7981   -3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271    0.4570   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007    0.6045   -1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    0.5313   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898    0.6406   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3504    0.8417   -3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8860    1.0896    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2162   -1.0572    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8821   -1.6584   -2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2667   -1.2066   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4005    2.5427   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7081   -0.7551    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6860    0.0217   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -0.5745    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3243    0.9300   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2189   -0.6086   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -1.5147   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5281   -2.1263   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6645    1.4010    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3902   -1.9522    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8545   -1.2365    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1309   -0.4493    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 46  1  0
 44 43  2  3
 43 42  1  0
 42 41  1  0
 41 39  1  0
 39 40  1  0
 39 38  2  0
 38 37  1  0
 37 36  2  0
 36 34  1  0
 34 35  1  0
 34 33  2  0
 33 32  1  0
 32 31  2  0
 31 29  1  0
 29 30  1  0
 29 28  2  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 23  2  0
 23 24  1  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  1  0
 11  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 43104  1  0
 42102  1  0
 42103  1  0
 41100  1  0
 41101  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 38 96  1  0
 37 95  1  0
 36 94  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 33 90  1  0
 32 89  1  0
 31 88  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 28 84  1  0
 27 83  1  0
 26 82  1  0
 25 81  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 22 77  1  0
 21 76  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 17 71  1  0
 16 70  1  0
 15 69  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 12 64  1  0
 12 65  1  0
 11 62  1  0
 11 63  1  0
  4 52  1  1
  5 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309042212212D          

 46 45  0  0  0  0            999 V2000
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0993    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2427    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9572    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2427   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+

> <INCHI_KEY>
DVCGBQVEWVCRNX-WJDABEKTSA-N

> <FORMULA>
C45H64O

> <MOLECULAR_WEIGHT>
621.006

> <EXACT_MASS>
620.495716681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.1668521696855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol

> <JCHEM_LOGP>
12.211159039333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644011434963762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.07970939834685

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
222.25840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.358   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.647   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.980   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.980   3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.314   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.648   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.982   1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.315   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.649   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.649  -0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.983   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.316   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.650   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.984   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.984  -0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.317   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.651   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.985   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.318   1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.318  -0.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.652   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.986   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.319   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.653   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.987   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.653  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₄O

Average Mass

621.0060 Da

Monoisotopic Mass

620.49572 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C

InChI Identifier

InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+

InChI Key

DVCGBQVEWVCRNX-WJDABEKTSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Corynebacterium glutamicum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023080

Chemspider ID

59700329

KEGG Compound ID

Not Available

BioCyc ID

CPD-19285

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102303871

PDB ID

Not Available

ChEBI ID

139514

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
Zhao L, Suo Z, He B, Huang Y, Liu Y, Wei M, Jin H: A fluorescent aptasensor based on nitrogen-doped carbon supported palladium and exonuclease III-assisted signal amplification for sensitive detection of AFB1. Anal Chim Acta. 2022 Sep 15;1226:340272. doi: 10.1016/j.aca.2022.340272. Epub 2022 Aug 18. [PubMed:36068066 ]
Men X, Wu CX, Zhang X, Wei X, Ye WQ, Chen ML, Yang T, Xu ZR, Wang JH: Tracking cellular transformation of As(III) in HepG2 cells by single-cell focusing/capillary electrophoresis coupled to ICP-MS. Anal Chim Acta. 2022 Sep 15;1226:340268. doi: 10.1016/j.aca.2022.340268. Epub 2022 Aug 17. [PubMed:36068064 ]
Netzer R, Stafsnes MH, Andreassen T, Goksoyr A, Bruheim P, Brautaset T: Biosynthetic pathway for gamma-cyclic sarcinaxanthin in Micrococcus luteus: heterologous expression and evidence for diverse and multiple catalytic functions of C(50) carotenoid cyclases. J Bacteriol. 2010 Nov;192(21):5688-99. doi: 10.1128/JB.00724-10. Epub 2010 Aug 27. [PubMed:20802040 ]
Krubasik P, Kobayashi M, Sandmann G: Expression and functional analysis of a gene cluster involved in the synthesis of decaprenoxanthin reveals the mechanisms for C50 carotenoid formation. Eur J Biochem. 2001 Jul;268(13):3702-8. doi: 10.1046/j.1432-1327.2001.02275.x. [PubMed:11432736 ]
Ozkul C, Eldemir K, Eldemir S, Yildirim MS, Saygili F, Guclu-Gunduz A, Irkec C: Functional Performance, Leg Muscle Strength, and Core Muscle Endurance in Multiple Sclerosis Patients With Mild Disability: A Cross-Sectional Study. Motor Control. 2022 Sep 5;26(4):729-747. doi: 10.1123/mc.2021-0129. Print 2022 Oct 1. [PubMed:36068072 ]
Pugh CF, Beaven CM, Ferguson RA, Driller MW, Palmer CD, Paton CD: Critical Power, Work Capacity, and Recovery Characteristics of Team-Pursuit Cyclists. Int J Sports Physiol Perform. 2022 Sep 6:1-8. doi: 10.1123/ijspp.2021-0478. [PubMed:36068071 ]
Cruz JC, Rosa MA, Mores L, Carasek E, Crippa JAS, Figueiredo EC, Queiroz MEC: Magnetic restricted-access carbon nanotubes for SPME to determine cannabinoids in plasma samples by UHPLC-MS/MS. Anal Chim Acta. 2022 Sep 15;1226:340160. doi: 10.1016/j.aca.2022.340160. Epub 2022 Jul 20. [PubMed:36068070 ]
Mi L, Lin B, Jin J, Zhang H, Chen H, Cheng Z, Wu J, Liu H: Development of an activatable red emissive fluorescent probe for imaging hydrogen disulfide upregulation in living cells and zebrafish. Anal Chim Acta. 2022 Sep 15;1226:340288. doi: 10.1016/j.aca.2022.340288. Epub 2022 Aug 22. [PubMed:36068069 ]
Bordbar MM, Samadinia H, Sheini A, Aboonajmi J, Hashemi P, Khoshsafar H, Halabian R, Khanmohammadi A, Nobakht M Gh BF, Sharghi H, Ghanei M, Bagheri H: Visual diagnosis of COVID-19 disease based on serum metabolites using a paper-based electronic tongue. Anal Chim Acta. 2022 Sep 15;1226:340286. doi: 10.1016/j.aca.2022.340286. Epub 2022 Aug 22. [PubMed:36068068 ]
Krubasik P, Takaichi S, Maoka T, Kobayashi M, Masamoto K, Sandmann G: Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates. Arch Microbiol. 2001 Sep;176(3):217-23. doi: 10.1007/s002030100315. [PubMed:11511870 ]
Gwon HJ, Lim D, Nam Y, Ahn HS: Quadruple nanoelectrode assembly for simultaneous analysis of multiple redox species and its application to multi-channel scanning electrochemical microscopy. Anal Chim Acta. 2022 Sep 15;1226:340287. doi: 10.1016/j.aca.2022.340287. Epub 2022 Aug 20. [PubMed:36068067 ]
Zou D, Li P, Yang C, Han D, Yan H: Rapid determination of perfluorinated compounds in pork samples using a molecularly imprinted phenolic resin adsorbent in dispersive solid phase extraction-liquid chromatography tandem mass spectrometry. Anal Chim Acta. 2022 Sep 15;1226:340271. doi: 10.1016/j.aca.2022.340271. Epub 2022 Aug 18. [PubMed:36068065 ]
LOTUS database [Link]

Showing NP-Card for (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol (NP0193019)

MOL for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

3D MOL for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

3D SDF for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

3D-SDF for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

PDB for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

3D PDB for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

SMILES for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

INCHI for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

Structure for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)

3D Structure for NP0193019 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol)