NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol (NP0219437)

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Record Information

Version

2.0

Created at

2022-09-05 20:25:21 UTC

Updated at

2022-09-05 20:25:21 UTC

NP-MRD ID

NP0219437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

Description

Methoxyhydroxylycopene glucoside belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, methoxyhydroxylycopene glucoside is considered to be an isoprenoid. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol is found in Halorhodospira halochloris. Based on a literature review very few articles have been published on Methoxyhydroxylycopene glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222252D          

 54 54  0  0  1  0            999 V2000
    8.5737   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   20.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   19.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
    0.0000    0.0000    0.0000 C   0  0  2  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  1  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
  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
  6  7  1  0  0  0  0
  7  8  1  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  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  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
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   -0.6965   -7.9729    7.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -7.8712    6.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -8.0056    5.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -9.3987    5.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -7.0195    5.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -8.2842    4.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -7.3850    3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -5.9786    3.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -5.3794    2.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -6.0079    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -4.2499    3.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -3.4093    3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -2.1530    3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -1.1226    3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.1193    3.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.0897    4.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    1.0248    4.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    2.2195    3.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    3.5680    4.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    4.2414    4.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    4.4178    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    5.8293    3.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    6.3969    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    7.1001    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    6.1583    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    4.7453    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    6.7315   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    5.7705   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    5.7151   -2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    4.4638   -3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    3.4466   -2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    4.0113   -4.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.7393   -4.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    2.0927   -5.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    0.8429   -6.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.1498   -5.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -0.1189   -6.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6045   -5.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.2763   -5.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    0.6965   -5.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    1.8321   -6.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304   -0.1977   -5.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    0.9449   -4.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    1.9126   -3.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1076    2.6980   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    2.9259   -1.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7025    1.9451   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.8334   -1.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    3.4433   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9822    4.8054   -1.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    2.6739   -0.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2214    2.1614    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.5195   -1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2338    1.1595   -2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -7.3141    7.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -7.5824    8.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -9.0265    8.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -9.6320    4.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -9.4187    6.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751  -10.1587    5.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -7.3964    5.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -6.5958    4.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -6.1508    6.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -9.2945    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -8.5674    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -7.3444    4.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -7.8950    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -5.4404    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -5.9438    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -6.9551    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -6.3750    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -5.3994    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.8664    4.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -3.6066    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -2.1512    4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.4219    4.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.4704    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.7232    3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.9746    3.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421    1.0760    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    2.0559    3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    4.8143    5.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770    3.4831    5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3525    2.9670   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.6589   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    3.9232   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    4.6391   -4.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    2.1784   -4.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.5797   -6.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49121  1  1
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 51123  1  6
 52124  1  0
 53125  1  1
 54126  1  0
M  END


  Mrv1652309052222252D          

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    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  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
  6  7  1  0  0  0  0
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 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0219437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24+,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
HYLHXXFZWPOZPL-OAOAFOETSA-N

> <FORMULA>
C47H72O7

> <MOLECULAR_WEIGHT>
749.086

> <EXACT_MASS>
748.527804658

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57380116246165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
8.67305227

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199945134176573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2101907554615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836709175987

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
236.9427000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004  40.040   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.004  38.500   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670  37.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.900  39.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.440  36.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  36.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  35.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  34.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  33.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  32.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+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   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₇

Average Mass

749.0860 Da

Monoisotopic Mass

748.52780 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24+,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1

InChI Key

HYLHXXFZWPOZPL-OAOAFOETSA-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
Halorhodospira halochloris	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.67	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	236.94 m³·mol⁻¹	ChemAxon
Polarizability	93.57 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022899

Chemspider ID

59699955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101719744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol (NP0219437)

MOL for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

PDB for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

Structure for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0219437 ((2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol)