NP-MRD: Showing NP-Card for 1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one (NP0065774)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 09:58:12 UTC

Updated at

2022-04-28 09:58:12 UTC

NP-MRD ID

NP0065774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one

Description

R.G.Keto-i 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. Thus, r.G.Keto-I is considered to be an isoprenoid. 1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one is found in Rhodopila globiformis and Rhodopila globiformis 7950. Based on a literature review very few articles have been published on R.G.Keto-i.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211582D          

 43 42  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  1  0  0  0  0
 28 40  1  0  0  0  0
 24 41  1  0  0  0  0
 19 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
  -12.0481   -1.1954   -2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3879   -0.4628   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3191   -1.0578   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8338   -2.4571   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6519   -1.2536   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5605   -0.2828    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0397    1.0948    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3545    2.1830   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1640    3.1171   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9838    2.5088   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6164    3.8346   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9345    1.8071   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5516    2.2656   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5449    1.4871   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1770    1.9110   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    3.2070   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822    1.0666    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    1.4125   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.5676    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.8609   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.1376   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -0.0721    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.2566    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.5808    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.1865    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -0.9817    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -2.3454    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.4916    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -1.1609    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512   -0.5637    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098   -1.1728    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027   -2.5894    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3903   -0.4024   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -0.8369   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7448    0.0574   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0309   -0.2937   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665   -1.6772    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0743    0.7289   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0270    0.9981    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7898   -0.2098    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122   -0.8124    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0402   -0.3349    3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6691   -2.0414    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2697   -0.5896   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5054   -2.1196   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8767   -1.4146   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4086   -2.7648    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9695   -3.1705   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7639   -2.3658   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5015   -0.7931   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8687   -2.3399   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5797   -0.7933   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4319   -0.8544    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6939   -0.4515    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2920    1.4159    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1096    0.9873   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9970    3.6365   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0411    4.3995   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5726    4.3533   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0618    0.8689    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4388    3.2221   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7679    0.5137    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6710    3.9109   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.0696   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428    3.7254   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829    0.1199    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    2.3864   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.4022    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    2.7726    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.9603   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    2.7387   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.0130    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    1.2271   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.5557    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.8294   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.9815    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -2.7600    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -2.3206    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.5495   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -2.1854    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    0.4910   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -3.1758   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845   -2.9588    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   -2.7814    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157    0.6611   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7890   -1.8778    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422    1.1099   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373   -2.4098   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2935   -1.8165    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4134   -1.9550   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    1.6818   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6014    0.2882   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7584    1.8027    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991    1.3701    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3982   -0.6263   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855    0.7186    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220   -0.9849    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5957   -0.5287    4.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624   -2.0607    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5399   -1.9190    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358   -2.8936    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
M  END


  Mrv1652304282211582D          

 43 42  0  0  0  0            999 V2000
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  1  0  0  0  0
 28 40  1  0  0  0  0
 24 41  1  0  0  0  0
 19 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC(=O)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

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+

> <INCHI_KEY>
KAWQESUNKWSPBA-NMWBISKFSA-N

> <FORMULA>
C41H58O2

> <MOLECULAR_WEIGHT>
582.913

> <EXACT_MASS>
582.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.98525707400192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-5-one

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
10.842139757999998

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.97724047043929

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0146433170136575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.23650000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
R.g.-keto I

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      29.260  18.672   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.880  17.132   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.420  18.672   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.880  20.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    2                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   32                                                            
CONECT   40   28                                                            
CONECT   41   24                                                            
CONECT   42   19                                                            
CONECT   43   15                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₂

Average Mass

582.9130 Da

Monoisotopic Mass

582.44368 Da

IUPAC Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-5-one

Traditional Name

R.g.-keto I

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC(=O)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

InChI Identifier

InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+

InChI Key

KAWQESUNKWSPBA-NMWBISKFSA-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
Rhodopila globiformis	LOTUS Database	35616633
Rhodopila globiformis 7950	-	KNApSAcK

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
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

xanthophyll (CHEBI:80414 )

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	8.91	ALOGPS
logP	10.84	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.98	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	204.24 m³·mol⁻¹	ChemAxon
Polarizability	75.99 Å³	ChemAxon
Number of Rings	0	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

C00022999

Chemspider ID

30791961

KEGG Compound ID

C16277

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one (NP0065774)

MOL for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

3D MOL for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

3D SDF for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

3D-SDF for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

PDB for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

3D PDB for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

SMILES for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

INCHI for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

Structure for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)

3D Structure for NP0065774 (1,2-Dihydro-1-methoxy-psi,psi-caroten-4-one)