NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 (NP0162196)

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Record Information

Version

2.0

Created at

2022-09-02 20:32:48 UTC

Updated at

2022-09-02 20:32:48 UTC

NP-MRD ID

NP0162196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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

Didemethylspirilloxanthin 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, didemethylspirilloxanthin glucoside is considered to be an isoprenoid. (2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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. Based on a literature review very few articles have been published on Didemethylspirilloxanthin glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309022222322D          

 53 53  0  0  1  0            999 V2000
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    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
    6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    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
    7.8592   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   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
    8.8756   20.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   19.4980    0.0000 O   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
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    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
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    1.4289    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
    0.0000    4.9500    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
    0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  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
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

119119  0  0  0  0  0  0  0  0999 V2000
    1.1178    4.6062   -6.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    5.4845   -6.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    6.4258   -5.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    5.8231   -4.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    6.0188   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    4.9764   -2.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    3.6632   -2.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    5.0747   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    3.9063   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    3.7553    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    2.5403    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.5685    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.2226    3.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.1042    3.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.9141    5.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    0.5931    5.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4327    7.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -0.7250    5.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.5953    5.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    4.7204   -7.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.3262   -7.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    2.1256   -8.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    1.0404   -7.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -0.2466   -7.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.7523   -8.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.9258   -6.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -2.1513   -5.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -2.2542   -4.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -3.2922   -3.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -4.5416   -4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -3.0922   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788   -3.9682   -1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -3.5014   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -4.1891   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -5.5992    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -3.5639    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865   -4.1467    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4975    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -2.1391    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -2.1762    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -1.7770    3.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.1264    2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -0.7774    3.6057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2732    0.5316    3.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    0.9881    5.1285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    2.1745    5.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    2.6678    6.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    1.3486    4.9171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6489    1.5839    6.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.3821    4.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1135    1.0257    2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -0.8689    3.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9553   -1.9855    4.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    4.1085   -7.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    4.1527   -5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    5.5173   -6.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    7.3926   -5.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.7497   -4.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    6.9507   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    3.4164   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    2.9308   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.2868   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    5.8818   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    3.1004   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    4.4876    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.9568    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.5907    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.3108   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.0086    3.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2882    2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -0.0149    5.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.7373    5.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.5237    7.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.2399    7.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.3410    7.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.5484    4.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.4835    5.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210   -1.1381    4.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    1.3887    4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    5.3493   -8.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    3.0679   -6.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.1373   -8.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.3773   -6.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.2336   -9.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.5867   -7.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.0198   -8.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.2615   -5.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -2.8440   -6.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3640   -4.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -5.0740   -5.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -5.2064   -3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -4.3066   -4.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -2.0690   -2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -4.9561   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -2.4437   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -6.1882    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -6.0690   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -5.7564    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -2.5157    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -5.1904    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137   -4.1494    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834   -3.5505    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41106  1  0
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 47113  1  0
 48114  1  6
 49115  1  0
 50116  1  1
 51117  1  0
 52118  1  6
 53119  1  0
M  END

  Mrv1652309022222322D          

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    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0162196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\CC(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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <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+/t40-,41-,42+,43-,44+/m1/s1

> <INCHI_KEY>
UMLDVSWNTGHKOL-YNQBKWTOSA-N

> <FORMULA>
C46H66O7

> <MOLECULAR_WEIGHT>
731.027

> <EXACT_MASS>
730.480854465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
90.75269691367797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-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>
234.42470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-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                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  30.800   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      14.670  33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  35.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  36.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  37.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  38.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.568  39.064   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.108  36.396   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
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

(2S,3R,4S,5S,6R)-2-{[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-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

CAS Registry Number

Not Available

SMILES

C\C(\C=C\CC(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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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+/t40-,41-,42+,43-,44+/m1/s1

InChI Key

UMLDVSWNTGHKOL-YNQBKWTOSA-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
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
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	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	90.75 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

C00022892

Chemspider ID

59699951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101921511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 (NP0162196)

MOL for NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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 NP0162196 ((2s,3r,4s,5s,6r)-2-{[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-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)