NP-MRD: Showing NP-Card for 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene (NP0299513)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 11:22:43 UTC

Updated at

2022-09-10 11:22:43 UTC

NP-MRD ID

NP0299513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

Description

Spirilloxanthin 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. 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene is found in Afifella marina, Erythrobacter longus, Rhodomicrobium vannielii, Rhodospirillum rubrum and Rhodovibrio salinarum. 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene was first documented in 2019 (PMID: 30682824). Based on a literature review a significant number of articles have been published on Spirilloxanthin (PMID: 33361324) (PMID: 35390753) (PMID: 35056529) (PMID: 34686745) (PMID: 33629714) (PMID: 33526758).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213222D          

 44 43  0  0  0  0            999 V2000
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    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
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    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    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    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
   14.8500    7.1447    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
   12.3750    5.7158    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
    9.9000    4.2868    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    4.2868    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    2.8579    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    1.4289    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
   14.3703   -2.6720    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2387   -2.3011    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0787   -1.5605    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0560   -0.4066    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278   -2.4461    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4343   -0.9186   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402   -0.0568   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862    0.3927   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.3746   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193    1.9782   -3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897    1.7177   -2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188    1.2251   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    1.6796   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    2.8205   -1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023    3.8822   -2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    3.0867   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.3376   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.7315   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.8605   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.4833    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.3989   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.8041    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.5756    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    0.4246    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.5786    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.2946    1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -1.8272    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.7647    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.8773    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325   -3.0642    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380   -4.4626    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -2.0697    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0640   -2.4943    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1097   -1.5986    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3153   -2.0449   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5717   -3.4862   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3738   -1.0026   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1790   -0.2787   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0771    1.2873   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1521    1.7609    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9124    1.1984    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1081    3.2576    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3612    1.3149   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4364    1.6477    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3411   -3.2295    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560   -1.7706    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773   -3.3112    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557   -0.7381    2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3636    0.3344    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0929    0.0009    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383   -2.0954    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047   -3.4167    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429   -2.8447   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363   -0.3200   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8875   -1.7905   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020    0.4402   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -0.0238   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    2.3324   -4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    1.1975   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3096    2.8255   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4069    2.4900   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    0.3008   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533    1.0137   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    4.8348   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    4.0941   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5879   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    4.0556   -2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.2904   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    3.7720   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    0.3405    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.2193    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.2325   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.4762   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.5439    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    2.5124    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.3916    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -1.0412    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.6723    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -0.0194    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -2.5801    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -3.6989    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -4.3057    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -5.1973    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237   -4.7720    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139   -4.4226    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669   -1.0325    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3082   -3.5491    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9354   -0.5105    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6341   -3.7858   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9601   -4.0815   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3089   -3.8586    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1842   -2.0961   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2644   -0.5033   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3173    1.6105   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0788    1.5563   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8642    0.8404    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0406    1.9464    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5768    0.3313    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0919    3.5634   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1281    3.6542    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8850    3.7137   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6304    2.7140    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3626    1.2485   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4584    1.0712    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  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
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv1652309102213222D          

 44 43  0  0  0  0            999 V2000
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    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
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    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    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    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
   14.8500    7.1447    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
   12.3750    5.7158    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
    9.9000    4.2868    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    4.2868    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    2.8579    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    1.4289    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3

> <INCHI_KEY>
VAZQBTJCYODOSV-UHFFFAOYSA-N

> <FORMULA>
C42H60O2

> <MOLECULAR_WEIGHT>
596.94

> <EXACT_MASS>
596.459331172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15920011439724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

> <JCHEM_LOGP>
10.363171106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8416154578584245

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
211.51380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      33.110  17.338   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570  18.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.570  15.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.780   8.002   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   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.310   0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.310  -2.874   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₀O₂

Average Mass

596.9400 Da

Monoisotopic Mass

596.45933 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC

InChI Identifier

InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3

InChI Key

VAZQBTJCYODOSV-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
Afifella marina	LOTUS Database	35616633
Erythrobacter longus	LOTUS Database	35616633
Rhodomicrobium vannielii	LOTUS Database	35616633
Rhodospirillum rubrum	LOTUS Database	35616633
Rhodovibrio salinarum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a carotenoid (CPD-12615 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

HMDB0258426

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022891

Chemspider ID

148302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kopejtka K, Tomasch J, Zeng Y, Selyanin V, Dachev M, Piwosz K, Tichy M, Bina D, Gardian Z, Bunk B, Brinkmann H, Geffers R, Sommaruga R, Koblizek M: Simultaneous Presence of Bacteriochlorophyll and Xanthorhodopsin Genes in a Freshwater Bacterium. mSystems. 2020 Dec 22;5(6). pii: 5/6/e01044-20. doi: 10.1128/mSystems.01044-20. [PubMed:33361324 ]
Culka A, Jehlicka J, Oren A, Rousaki A, Vandenabeele P: Fast outdoor screening and discrimination of carotenoids of halophilic microorganisms using miniaturized Raman spectrometers. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Aug 5;276:121156. doi: 10.1016/j.saa.2022.121156. Epub 2022 Mar 18. [PubMed:35390753 ]
Saini MK, Yoshida S, Sebastian A, Hara E, Tamaki H, Soulier NT, Albert I, Hanada S, Tank M, Bryant DA: Elioraea tepida, sp. nov., a Moderately Thermophilic Aerobic Anoxygenic Phototrophic Bacterium Isolated from the Mat Community of an Alkaline Siliceous Hot Spring in Yellowstone National Park, WY, USA. Microorganisms. 2021 Dec 31;10(1):80. doi: 10.3390/microorganisms10010080. [PubMed:35056529 ]
Nouwen N, Chaintreuil C, Fardoux J, Giraud E: A glutamate synthase mutant of Bradyrhizobium sp. strain ORS285 is unable to induce nodules on Nod factor-independent Aeschynomene species. Sci Rep. 2021 Oct 22;11(1):20910. doi: 10.1038/s41598-021-00480-7. [PubMed:34686745 ]
Mishra S, Singh Chanotiya C, Shanker K, Kumar Tripathi A: Characterization of carotenoids and genes encoding their biosynthetic pathways in Azospirillum brasilense. FEMS Microbiol Lett. 2021 Apr 8;368(5):fnab025. doi: 10.1093/femsle/fnab025. [PubMed:33629714 ]
Cho SH, Jeong Y, Lee E, Ko SR, Ahn CY, Oh HM, Cho BK, Cho S: Assessment of Erythrobacter Species Diversity through Pan-Genome Analysis with Newly Isolated Erythrobacter sp. 3-20A1M. J Microbiol Biotechnol. 2021 Apr 28;31(4):601-609. doi: 10.4014/jmb.2012.12054. [PubMed:33526758 ]
Saini MK, ChihChe W, Soulier N, Sebastian A, Albert I, Thiel V, Bryant DA, Hanada S, Tank M: Caldichromatium japonicum gen. nov., sp. nov., a novel thermophilic phototrophic purple sulphur bacterium of the Chromatiaceae isolated from Nakabusa hot springs, Japan. Int J Syst Evol Microbiol. 2020 Nov;70(11):5701-5710. doi: 10.1099/ijsem.0.004465. [PubMed:32931408 ]
G S, Kumar D, Uppada J, Ch S, Ch V R: Rhodomicrobium lacus sp. nov., an alkalitolerent bacterium isolated from Umiam lake, Shillong, India. Int J Syst Evol Microbiol. 2020 Jan;70(1):662-667. doi: 10.1099/ijsem.0.003813. [PubMed:31661050 ]
Buddhi S, G S, Gupta D, Ch S, Ch V R: Afifella aestuarii sp. nov., a phototrophic bacterium. Int J Syst Evol Microbiol. 2020 Jan;70(1):327-333. doi: 10.1099/ijsem.0.003756. [PubMed:31592760 ]
Autenrieth C, Ghosh R: The Methoxylated, Highly Conjugated C(40) Carotenoids, Spirilloxanthin and Anhydrorhodovibrin, Can Be Separated Using High Performance Liquid Chromatography with Safe and Environmentally Friendly Solvents. Metabolites. 2019 Jan 24;9(2):20. doi: 10.3390/metabo9020020. [PubMed:30682824 ]
LOTUS database [Link]

Showing NP-Card for 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene (NP0299513)

MOL for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

3D MOL for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

3D SDF for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

3D-SDF for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

PDB for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

3D PDB for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

SMILES for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

INCHI for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

Structure for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)

3D Structure for NP0299513 (2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene)