NP-MRD: Showing NP-Card for 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate (NP0163440)

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Record Information

Version

2.0

Created at

2022-09-02 22:04:55 UTC

Updated at

2022-09-02 22:04:55 UTC

NP-MRD ID

NP0163440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

Description

2-(Tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate is found in Leptolyngbya tenuis. 2-(Tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500272D          

 62 63  0  0  0  0            999 V2000
    3.5724  -13.6125    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
    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
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -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
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  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
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

144145  0  0  0  0  0  0  0  0999 V2000
    3.4825   -4.4919   -4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -3.2154   -4.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -2.0624   -4.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -0.9812   -4.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.1924   -4.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.4295   -3.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    1.5623   -2.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.7549   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.9983   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    1.1654    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    1.3563    2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5884    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    2.6977    3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    3.9173    3.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    3.8648    4.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    5.0618    4.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    5.2544    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    4.1294    3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    4.0534    4.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    3.1411    2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    2.0545    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.2151    1.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8146    0.8117    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725   -0.0960    2.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.2887    2.5184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2192   -1.4331    3.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -2.5797    2.6880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0070   -2.8965    3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -3.0943    4.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.0523    5.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0897   -2.3222    6.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.8886    7.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3954   -2.0601    8.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -1.3644    7.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -2.4570    8.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1469   -1.4869    9.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -2.6206    7.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4268   -3.9578    7.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.6933    6.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3795   -0.3636    7.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -3.7207    2.3267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6722   -4.9240    2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467   -3.7333    2.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3393   -4.1777    4.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -2.3904    2.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0294   -2.4142    2.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    2.1105    0.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.0178   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.0702   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    3.1018   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    2.9623   -3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    4.0986   -4.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    4.2008   -5.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    4.3745   -5.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    3.3072   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.0256   -5.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    0.8820   -5.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.4014   -6.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657   -0.1608   -7.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -1.4125   -8.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -1.0513  -10.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    0.1015  -10.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -4.5735   -5.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -5.3499   -4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -4.5612   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -3.0244   -3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -3.4235   -5.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -2.1332   -5.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.9527   -3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -0.0083   -5.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    1.0987   -4.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.3857   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    2.3362   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    0.8584   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    2.5979   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    2.8655   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    0.3165    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    0.4587    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    1.4279    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    2.4893    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    3.4651    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.7893    3.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    2.8152    4.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    4.7942    3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    3.9183    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    2.9508    4.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    3.8313    5.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    4.9621    5.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    5.9481    5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368    6.1489    4.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    5.5698    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261500272D          

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M  END
> <DATABASE_ID>
NP0163440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5,7,11,13,16-17,35-37,40-48,51-56H,3-4,6,8-10,12,14-15,18-34H2,1-2H3

> <INCHI_KEY>
BFANANPGNZIJMK-UHFFFAOYSA-N

> <FORMULA>
C47H82O15

> <MOLECULAR_WEIGHT>
887.158

> <EXACT_MASS>
886.56537194

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.2772137378976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
7.375657520666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
235.8753000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
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HETATM    2  C   UNK     0       8.002 -26.180   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      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -25.410   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      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.006 -27.720   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.340 -25.410   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.007 -28.490   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.341 -30.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      32.008 -32.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      34.676 -32.340   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      38.677 -33.110   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      36.009 -34.650   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      37.343 -35.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      34.676 -36.960   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      32.008 -35.420   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      28.007 -34.650   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.340 -33.110   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.340 -30.030   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.341 -26.180   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.345 -21.560   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.011 -20.790   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.011 -19.250   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      42.678 -18.480   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.344 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   20   41                                                  
CONECT   41   40                                                            
CONECT   42   17   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Value	Source
2-(Tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₄₇H₈₂O₁₅

Average Mass

887.1580 Da

Monoisotopic Mass

886.56537 Da

IUPAC Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

Traditional Name

2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC

InChI Identifier

InChI=1S/C47H82O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5,7,11,13,16-17,35-37,40-48,51-56H,3-4,6,8-10,12,14-15,18-34H2,1-2H3

InChI Key

BFANANPGNZIJMK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leptolyngbya tenuis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosyldiacylglycerols

Alternative Parents

Substituents

Glycosyldiacylglycerol
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Octadecanoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
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	5.98	ALOGPS
logP	7.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	235.88 m³·mol⁻¹	ChemAxon
Polarizability	102.28 Å³	ChemAxon
Number of Rings	2	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

74052697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate (NP0163440)

MOL for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D MOL for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D SDF for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D-SDF for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

PDB for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D PDB for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

SMILES for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

INCHI for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

Structure for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)

3D Structure for NP0163440 (2-(tetradecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate)