NP-MRD: Showing NP-Card for 2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0149924)

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Record Information

Version

2.0

Created at

2022-09-02 05:53:24 UTC

Updated at

2022-09-02 05:53:24 UTC

NP-MRD ID

NP0149924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Polyangium fumosum. 2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519362D          

 53 53  0  0  0  0            999 V2000
   11.4315   17.3250    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
   10.0026   17.3250    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
    9.2881   16.0875    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
    8.5737   14.8500    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
    7.8592   13.6125    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
    7.1447   12.3750    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
    6.4302   11.1375    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
    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
    5.7158    9.0750    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
    5.0013    7.8375    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
    4.2868    6.6000    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
    3.5724    5.3625    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
    2.8579    4.1250    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
    2.1434    2.8875    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
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    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  0  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  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
    2.1434   -1.2375    0.0000 O   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 O   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
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    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
   10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   20.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   19.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 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  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
  6 46  1  0  0  0  0
 47  2  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
    4.8408   -1.1585    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.3209    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    0.3457    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    0.7893   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    0.7277    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377    0.9318   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    1.2480   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119    0.8387    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571    0.8404   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5865    0.7305    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7685    0.5904   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907    0.5530   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9807    0.5646    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2072    0.3241    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3215    0.4063    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684    1.5093    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9289    1.0297   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0287    2.2260    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2618    2.4882    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.1528   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.0556   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.0129   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -1.2576   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -2.4887    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -3.3595    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -2.5757    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -3.4605    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -2.9026    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599   -3.2763    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6003   -0.3395   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -1.3381    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6703    4.0198   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2305    1.0941    0.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.1197   -2.4072   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4126   -2.2552   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1018   -0.9958    0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.5297   -1.4407   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5819    0.3947    0.4414 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4855    0.4175    1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5126    1.3652    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.4780    0.0585   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8419   -0.5453    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9237    0.6099    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9083    1.5900   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9488    1.6914    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2443   -2.3030   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248   -1.7027    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5346   -1.1647    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1590    1.5345   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41106  1  0
 41107  1  0
 41108  1  0
 43109  1  6
 45110  1  1
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 46112  1  0
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 48114  1  1
 49115  1  0
 50116  1  6
 51117  1  0
 52118  1  1
 53119  1  0
M  END


  Mrv1533004231519362D          

 53 53  0  0  0  0            999 V2000
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    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.7125    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    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
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   10.0026   14.8500    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
   10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   20.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   19.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  0  0  0  0
  6 46  1  0  0  0  0
 47  2  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CCC(C)(C)O)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17?,30-18+,34-19+,35-20+,36-23+,37-24+,38-27?,39-28+

> <INCHI_KEY>
UMLDVSWNTGHKOL-VWXRITBZSA-N

> <FORMULA>
C46H66O7

> <MOLECULAR_WEIGHT>
731.027

> <EXACT_MASS>
730.480854465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
89.05111520464598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
7.3060824529999975

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19993937549292

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210175906799112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2375520568546303

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
234.42470000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      21.339  32.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  33.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005  34.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339  35.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339  36.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005  37.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672  38.500   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.775  39.064   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.235  36.396   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   10                                                            
CONECT   46    6                                                            
CONECT   47    2   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆O₇

Average Mass

731.0270 Da

Monoisotopic Mass

730.48085 Da

IUPAC Name

2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C=CCC(C)(C)O)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17?,30-18+,34-19+,35-20+,36-23+,37-24+,38-27?,39-28+

InChI Key

UMLDVSWNTGHKOL-VWXRITBZSA-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
Polyangium fumosum	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 of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	7.08	ALOGPS
logP	7.31	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	234.42 m³·mol⁻¹	ChemAxon
Polarizability	89.05 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0149924)

MOL for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0149924 (2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)