NP-MRD: Showing NP-Card for 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol (NP0185496)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 00:55:33 UTC

Updated at

2022-09-04 00:55:33 UTC

NP-MRD ID

NP0185496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

Description

Ubiquinol-9 belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position. 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol is found in Cystoclonium purpureum. 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol was first documented in 2006 (PMID: 16908102). Based on a literature review a small amount of articles have been published on ubiquinol-9 (PMID: 36031164) (PMID: 29195835) (PMID: 16512225).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202552D          

 58 58  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -22.6875    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

142142  0  0  0  0  0  0  0  0999 V2000
  -11.9546   -3.3470    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3168   -2.1159    2.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0669   -0.9423    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8481   -0.2585    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8982   -0.8084    2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6130    0.8931    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3378    1.6442    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5838    1.4143    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4038    2.6428   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6039    2.6661   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0165    1.7630   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2727    2.2999   -3.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625    0.3289   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6597   -0.2341   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7070   -0.0299   -3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406    0.5246   -3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373    0.4898   -4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    1.0752   -2.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    0.9632   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860   -0.4380   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.8220    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    0.1696    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -2.2537    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -2.9110    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -2.3480    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -1.6847    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.4913   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.1945    2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -1.7266    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3250    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5179    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.2590   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.0677    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -0.3622    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.1261    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756    1.0237    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.4429    1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.5641   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    1.2254   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    1.7277    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    0.9770    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523   -0.4620    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780    1.5423    2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2145    1.4964    2.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548    2.2919    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3648    2.0667    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    3.2698   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690    0.8775   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0346   -0.3525    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   -1.3840   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2769   -2.4975   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8560   -2.8341   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299   -3.5000   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7786    0.7411    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7645    1.2537   -0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0230   -0.4085    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2510   -1.0569    0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2915   -0.6740    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6663   -4.1161    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9348   -3.6741    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9991   -3.2021    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9916   -0.4399    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0819    2.1976    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5302    0.9333    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013    2.4255    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4395    3.0843   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9894    3.4561    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4919    3.7624   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0903    1.5380   -4.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3259    2.7151   -3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770    3.1562   -4.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -0.1717   -3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7871   -0.0657   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351    0.1296   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185   -1.3430   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481   -0.4782   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    1.4566   -5.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457   -0.3813   -5.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496    0.3083   -4.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    2.2000   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    0.7813   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733    1.5653   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.4876   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -1.2058   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    1.0812    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    0.5736    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.2170    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8466   -2.7680    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1912   -2.3210    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -2.8214   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -4.0364    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -2.4475    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.2433   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.5480   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -2.3573   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -1.3654    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.0705    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -2.8803    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -1.5173    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.7265   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    0.6991   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.1051   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -0.2229   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.0783    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    1.2287    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -0.1019    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.5081    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.2296   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.2987    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.7860    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.6047    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    1.2049   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    2.7023   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    1.6432   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    0.0880   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359    2.7882    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438   -0.9280    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3386   -0.6394   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178   -0.9491    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    2.5825    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    0.9449    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265    0.4798    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5577    2.0397    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2746    3.3740    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970    3.5911   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    2.8848   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8565    4.0732   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1180    1.1895   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6063    0.6189   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0274   -0.7434    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414   -0.1334    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8739   -1.1470   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1963   -1.9943   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011   -2.9842    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -3.7563   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0618   -3.6936   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5755   -4.4337   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4935   -3.0512   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6627    0.7840   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0087    0.0335    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8458   -1.5613    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9139   -0.1625    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  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  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
  8 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  1  0
 56  3  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  7 63  1  0
  7 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 17 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  0
 22 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 27 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 32101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 37109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 42117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 47125  1  0
 47126  1  0
 47127  1  0
 48128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
 52133  1  0
 52134  1  0
 52135  1  0
 53136  1  0
 53137  1  0
 53138  1  0
 55139  1  0
 58140  1  0
 58141  1  0
 58142  1  0
M  END


  Mrv1652309042202552D          

 58 58  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -22.6875    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3

> <INCHI_KEY>
NPCOQXAVBJJZBQ-UHFFFAOYSA-N

> <FORMULA>
C54H84O4

> <MOLECULAR_WEIGHT>
797.262

> <EXACT_MASS>
796.636961185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
103.79846752944661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

> <JCHEM_LOGP>
16.57047523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.153761006645082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
262.651

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

> <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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005 -34.650   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005 -37.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -37.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673 -39.270   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006 -40.040   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006 -41.580   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.340 -42.350   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.673 -42.350   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    8   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₄O₄

Average Mass

797.2620 Da

Monoisotopic Mass

796.63696 Da

IUPAC Name

2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

Traditional Name

2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC

InChI Identifier

InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3

InChI Key

NPCOQXAVBJJZBQ-UHFFFAOYSA-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
Cystoclonium purpureum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl quinols. Polyprenyl quinols are compounds containing a polyisoprene chain attached to a quinol(hydroquinone) at the second ring position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Polyprenyl quinols

Alternative Parents

Substituents

Polyterpenoid
2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Polyprenylphenol
Ubiquinol skeleton
Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Hydroquinone
M-cresol
Phenoxy compound
O-cresol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a ubiquinol (CPD-9957 )

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	16.57	ChemAxon
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	262.65 m³·mol⁻¹	ChemAxon
Polarizability	103.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75110389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yen TH, Chang CW, Tsai HR, Fu JF, Yen HC: Immunosuppressive therapies attenuate paraquat-induced renal dysfunction by suppressing inflammatory responses and lipid peroxidation. Free Radic Biol Med. 2022 Oct;191:249-260. doi: 10.1016/j.freeradbiomed.2022.08.031. Epub 2022 Aug 27. [PubMed:36031164 ]
Chen W, Maghzal GJ, Ayer A, Suarna C, Dunn LL, Stocker R: Absence of the biliverdin reductase-a gene is associated with increased endogenous oxidative stress. Free Radic Biol Med. 2018 Feb 1;115:156-165. doi: 10.1016/j.freeradbiomed.2017.11.020. Epub 2017 Dec 1. [PubMed:29195835 ]
Yoshida Y, Hayakawa M, Habuchi Y, Niki E: Evaluation of the dietary effects of coenzyme Q in vivo by the oxidative stress marker, hydroxyoctadecadienoic acid and its stereoisomer ratio. Biochim Biophys Acta. 2006 Oct;1760(10):1558-68. doi: 10.1016/j.bbagen.2006.06.007. Epub 2006 Jun 27. [PubMed:16908102 ]
Tang PH: Determination of coenzyme Q10 in over-the-counter dietary supplements by high-performance liquid chromatography with coulometric detection. J AOAC Int. 2006 Jan-Feb;89(1):35-9. [PubMed:16512225 ]
LOTUS database [Link]

Showing NP-Card for 2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol (NP0185496)

MOL for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

3D MOL for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

3D SDF for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

3D-SDF for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

PDB for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

3D PDB for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

SMILES for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

INCHI for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

Structure for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)

3D Structure for NP0185496 (2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)benzene-1,4-diol)