NP-MRD: Showing NP-Card for (3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (NP0296305)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 05:48:27 UTC

Updated at

2022-09-10 05:48:27 UTC

NP-MRD ID

NP0296305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Description

(3-Hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. (3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is found in Jacaranda glabra. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety (3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514162D          

 53 57  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    2.8579   -4.9500    0.0000 O   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
    4.2868   -4.9500    0.0000 O   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -7.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -6.7433    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
    1.4289   -4.1250    0.0000 O   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 O   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
   -1.4289   -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
   -0.7145   -2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    0.0000    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
  3 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 31 42  1  0  0  0  0
  2 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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 47 53  1  0  0  0  0
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   10.5012   -0.5901   -3.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202   -1.0658   -2.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8265   -0.2817   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -0.7536   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -2.1073   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -2.8548   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -2.0833   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -1.4654   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -1.1146    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.2240   -0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.6156    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3878   -0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1867    0.4187   -1.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.0149   -0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3485    1.7978    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.1957    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    3.7001   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    3.9557    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    5.4144    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    5.9795    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    5.4423    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    6.1053    2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    6.8600    3.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    7.4869    4.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    6.8509    3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    6.1884    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.0473   -0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0823    0.1903   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.7483   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.1293    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.9578   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    0.0111   -3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    0.2346   -4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.6230   -5.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.7209   -5.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -1.9520   -4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.0936   -3.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -1.3482   -0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0789   -1.7388    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.8145    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -3.3940    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -3.2769    2.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -3.1680    3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -4.0112    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -3.9149    2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646   -2.9755    3.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -2.1315    4.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925   -1.1972    5.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -2.2421    4.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -1.6425   -0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1676   -2.4732    0.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -2.8573   -2.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0447   -2.4153   -3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    0.7505   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.0553   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -3.5684   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -1.4447   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -3.0786   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -1.2797    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    0.3291    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.1502    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    1.6914   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.0443    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    3.5064    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    6.2431   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    4.8880    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    6.0653    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    7.4243    4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    6.2175    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.4887    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    1.9857   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    0.9802   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.0719   -4.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -0.4622   -6.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.4219   -6.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -2.7972   -4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461   -1.2908   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -2.0398   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -4.3278    3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.7311    3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -4.7576    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -4.5574    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174   -2.9116    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989   -0.2723    5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.5698    4.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.1531   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -3.3875    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -3.8916   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531   -3.0331   -3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 53  1  0
 53 52  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 27 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 38 50  1  0
 49 43  1  0
 52  5  1  0
 26 19  1  0
 37 32  1  0
 51 87  1  0
 50 86  1  6
 12 61  1  1
 11 59  1  0
 11 60  1  0
  7 57  1  0
  7 58  1  0
  6 56  1  0
  4 55  1  0
  3 54  1  0
 53 89  1  0
 52 88  1  0
 14 62  1  6
 18 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  1
 31 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  6
 42 79  1  0
 42 80  1  0
 44 81  1  0
 45 82  1  0
 46 83  1  0
 48 84  1  0
 49 85  1  0
M  END


  Mrv1533004151514162D          

 53 57  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    2.8579   -4.9500    0.0000 O   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
    4.2868   -4.9500    0.0000 O   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -5.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -7.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -6.7433    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
    1.4289   -4.1250    0.0000 O   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 O   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
   -1.4289   -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
   -0.7145   -2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    0.0000    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
  3 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 31 42  1  0  0  0  0
  2 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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 47 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC2(O)C=CC(=O)C=C2)C(OC(=O)CC2=CC=CC=C2)C1OC(=O)CC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O15/c39-25-9-13-37(47,14-10-25)20-31(44)49-22-28-33(46)34(51-30(43)19-24-7-4-8-27(41)17-24)35(52-29(42)18-23-5-2-1-3-6-23)36(50-28)53-32(45)21-38(48)15-11-26(40)12-16-38/h1-17,28,33-36,41,46-48H,18-22H2

> <INCHI_KEY>
FGZUAXMCFGNKKU-UHFFFAOYSA-N

> <FORMULA>
C38H36O15

> <MOLECULAR_WEIGHT>
732.691

> <EXACT_MASS>
732.205420459

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.31469818484402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.7391729603333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.858631046476873

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.434604486883071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3821421164757606

> <JCHEM_POLAR_SURFACE_AREA>
229.48999999999995

> <JCHEM_REFRACTIVITY>
183.60489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.196  -1.447   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.680   1.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.206   2.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.723   2.894   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.250   4.341   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.713   1.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.808 -10.873   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.325 -13.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.798 -14.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.281 -15.214   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.755 -16.661   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.291 -14.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.818 -12.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23                                                       
CONECT   31   18   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   31    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(3-Hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid	Generator

Chemical Formula

C₃₈H₃₆O₁₅

Average Mass

732.6910 Da

Monoisotopic Mass

732.20542 Da

IUPAC Name

(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Traditional Name

(3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC2(O)C=CC(=O)C=C2)C(OC(=O)CC2=CC=CC=C2)C1OC(=O)CC1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C38H36O15/c39-25-9-13-37(47,14-10-25)20-31(44)49-22-28-33(46)34(51-30(43)19-24-7-4-8-27(41)17-24)35(52-29(42)18-23-5-2-1-3-6-23)36(50-28)53-32(45)21-38(48)15-11-26(40)12-16-38/h1-17,28,33-36,41,46-48H,18-22H2

InChI Key

FGZUAXMCFGNKKU-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
Jacaranda glabra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Fatty acyl
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Cyclic ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.13	ALOGPS
logP	2.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.49 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	183.6 m³·mol⁻¹	ChemAxon
Polarizability	71.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 (3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (NP0296305)

MOL for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

3D MOL for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

3D SDF for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

3D-SDF for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

PDB for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

3D PDB for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

SMILES for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

INCHI for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

Structure for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)

3D Structure for NP0296305 ((3-hydroxy-6-{[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy}-4-{[2-(3-hydroxyphenyl)acetyl]oxy}-5-[(2-phenylacetyl)oxy]oxan-2-yl)methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate)