NP-MRD: Showing NP-Card for 1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al (NP0065741)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 09:56:28 UTC

Updated at

2022-04-28 09:56:28 UTC

NP-MRD ID

NP0065741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al

Description

1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al is found in Lamprocystis roseopersicina.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211562D          

 43 42  0  0  0  0            999 V2000
   16.9125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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
   10.7250    4.2868    0.0000 O   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
   16.0875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 23 35  1  0  0  0  0
 19 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
   10.6131   -3.6604    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585   -3.5704    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716   -3.5364    1.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6831   -4.7264    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2132   -3.4194    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4558   -2.2502    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   -1.1174    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5600    0.2287    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3841    0.8958    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    2.3626    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    0.4795    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852    1.3693    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075    1.2177   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.3100   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    3.6925   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    2.2524   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    3.3847   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.3561   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    2.2977   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.1330   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.2034   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    2.5745   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    1.7464   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.1632   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    1.3719   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.7566   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    3.0535   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365    0.9877   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    1.3300   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438    0.4478   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0091    0.6189   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4474    1.7428   -2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0733   -0.2205   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313   -0.0123   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4785   -0.7596   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6965   -0.4807   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8503    0.6427   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9185   -1.0765   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7352   -2.0955    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0603   -2.6664    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6173   -2.5724    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9718   -3.2270    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0395   -1.8642    3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318   -2.8182    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0977   -3.4948    3.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2379   -4.5813    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -4.3951   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4477   -5.4963    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -5.1611    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254   -4.4249    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2371   -2.8425    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7715   -2.8537    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4812   -2.3121    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777   -2.2224   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2672   -1.3357    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407   -1.2231    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0316    0.9253    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3942    0.3952    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6771    2.6241    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184    2.3934   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923    3.0253    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093   -0.5631    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304    2.3867   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    0.2578    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    4.4155   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.8689   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303    3.9027   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.2999   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    4.3025   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    4.3316   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.8983    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    3.5463   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7961   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    3.1004   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    0.4121   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    2.9867   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    3.8262   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    3.3729   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.1085   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161    2.1786   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929   -0.4056   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0348    1.2852   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1891    2.3502   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766    2.3731   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -1.0169   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5232    0.8042   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3257   -1.5477    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3635    1.5540   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3764    0.3690   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9182    0.8870   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5490   -0.2220   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5516   -1.5401   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0273   -2.8926    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2647   -1.6708    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5809   -3.2041    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9537   -3.8213    3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2034   -3.8091    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7091   -2.4084    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3297   -1.1084    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6203   -2.5946    4.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9239   -1.3757    3.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 19 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
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 20 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


  Mrv1652304282211562D          

 43 42  0  0  0  0            999 V2000
   16.9125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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
   10.7250    4.2868    0.0000 O   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
   16.0875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 23 35  1  0  0  0  0
 19 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C/C(/C=O)=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/c1-34(2)19-13-21-36(4)23-15-25-37(5)24-14-22-35(3)20-11-12-30-40(33-42)31-17-28-38(6)26-16-27-39(7)29-18-32-41(8,9)43-10/h11-12,14-17,19-20,22-28,30-31,33H,13,18,21,29,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,31-17-,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-

> <INCHI_KEY>
ISLLQJLZNPHQIS-YFZNZSDCSA-N

> <FORMULA>
C41H58O2

> <MOLECULAR_WEIGHT>
582.913

> <EXACT_MASS>
582.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.2075541744027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-[(1Z,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-octaenal

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
10.542499465999999

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9395973399270914

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.33510000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-[(1Z,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-octaenal

> <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      31.570   5.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.570   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.260   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.030   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.260   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.720   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.950   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.410   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.640  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.020   8.002   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.030   9.336   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.110   4.001   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      33.880   5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.570   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41   43                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27                                                            
CONECT   35   23                                                            
CONECT   36   19                                                            
CONECT   37   14   38                                                       
CONECT   38   37                                                            
CONECT   39   10                                                            
CONECT   40    6                                                            
CONECT   41    2   42                                                       
CONECT   42   41                                                            
CONECT   43    2                                                            
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

(2Z,4E,6E,8E,10E,12E,14E)-2-[(1Z,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-octaenal

Traditional Name

(2Z,4E,6E,8E,10E,12E,14E)-2-[(1Z,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-octaenal

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C/C(/C=O)=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/c1-34(2)19-13-21-36(4)23-15-25-37(5)24-14-22-35(3)20-11-12-30-40(33-42)31-17-28-38(6)26-16-27-39(7)29-18-32-41(8,9)43-10/h11-12,14-17,19-20,22-28,30-31,33H,13,18,21,29,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,31-17-,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-

InChI Key

ISLLQJLZNPHQIS-YFZNZSDCSA-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
Lamprocystis roseopersicina	Animalia	KNApSAcK

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	9.15	ALOGPS
logP	10.54	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.9	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	19	ChemAxon
Refractivity	204.34 m³·mol⁻¹	ChemAxon
Polarizability	75.21 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

Not Available

References

General References

Not Available

Showing NP-Card for 1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al (NP0065741)

MOL for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

3D MOL for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

3D SDF for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

3D-SDF for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

PDB for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

3D PDB for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

SMILES for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

INCHI for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

Structure for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)

3D Structure for NP0065741 (1-Methoxy-1,2-dihydro-psi,psi-caroten-20-al)