NP-MRD: Showing NP-Card for Eucamalduside A (NP0139242)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:45:38 UTC

Updated at

2022-06-29 19:45:38 UTC

NP-MRD ID

NP0139242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eucamalduside A

Description

Eucamalduside A 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. Eucamalduside A is found in Eucalyptus camaldulensis. Based on a literature review very few articles have been published on Eucamalduside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221452D          

 37 39  0  0  1  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8440   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  1  0  0  0
 24 33  1  0  0  0  0
 17 34  1  6  0  0  0
 16 35  1  1  0  0  0
 15 36  1  6  0  0  0
  7 37  1  0  0  0  0
M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -7.9945    0.3598   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483   -0.0095    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.3620    0.4230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1605   -2.4480    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931   -1.4901   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457   -1.5384    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.5446    2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -0.6990    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    0.2599    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    1.5993    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.0185    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.1703    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.9412   -0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.7873   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.4129   -0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3430    0.2800   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.9470   -0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5009    0.7863   -1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    0.2524   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.1982   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -0.3299   -2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -0.3666   -3.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -0.8006   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -1.3346   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -1.4148   -1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   -1.7778    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -1.6903    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982   -2.1792    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.1809    1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -0.7423   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -0.2134   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    2.4408   -0.7047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2715    3.0751   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    2.6501    0.2895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0972    3.6008   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.3398    0.6201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9705    0.7502    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7754   -0.2524   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4442    1.3448   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671    0.6038    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1621   -2.0514    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1157   -2.5852   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9175   -3.3906    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619   -0.6998   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -1.3724    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -2.5605    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1186    0.4914    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.8382    3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -1.7120    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    2.3187    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.9715    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    1.7116    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.0054   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.7634   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.5985   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.5849    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.5578   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759   -0.6500   -3.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7876   -2.1968    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   -1.6514    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3577   -3.2818    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -2.0098    3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -0.1908    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.7811   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.8350    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    3.0566    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    4.2571   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.5767    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.8116    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  6
  3  2  1  0
  2  1  2  3
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 15  1  0
 31 19  1  0
 30 23  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
  8 49  1  0
  7 47  1  0
  7 48  1  0
  6 45  1  0
  6 46  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 17 56  1  1
 20 57  1  0
 22 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  1
 37 69  1  0
M  END


  Mrv1652306292221452D          

 37 39  0  0  1  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8440   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  1  0  0  0
 24 33  1  0  0  0  0
 17 34  1  6  0  0  0
 16 35  1  1  0  0  0
 15 36  1  6  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CC[C@](C)(O)C=C)C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-5-26(4,33)8-6-7-13(2)24(32)34-12-19-21(29)22(30)23(31)25(37-19)36-15-10-17(28)20-16(27)9-14(3)35-18(20)11-15/h5,7,9-11,19,21-23,25,28-31,33H,1,6,8,12H2,2-4H3/b13-7+/t19-,21-,22+,23-,25-,26-/m1/s1

> <INCHI_KEY>
LINZNJXGWREWCZ-GBGIJOCLSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.531

> <EXACT_MASS>
520.19446185

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.367594561245355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-2-methyl-4-oxo-4H-chromen-7-yl)oxy]oxan-2-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.3833440423333325

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201652029963011

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.331252341597688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.285251734507339

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
131.645

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxy]oxan-2-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.109  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.569   1.334   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    2                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   24                                                            
CONECT   34   17                                                            
CONECT   35   16                                                            
CONECT   36   15                                                            
CONECT   37    7                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₁

Average Mass

520.5310 Da

Monoisotopic Mass

520.19446 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(=C/CC[C@](C)(O)C=C)C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C26H32O11/c1-5-26(4,33)8-6-7-13(2)24(32)34-12-19-21(29)22(30)23(31)25(37-19)36-15-10-17(28)20-16(27)9-14(3)35-18(20)11-15/h5,7,9-11,19,21-23,25,28-31,33H,1,6,8,12H2,2-4H3/b13-7+/t19-,21-,22+,23-,25-,26-/m1/s1

InChI Key

LINZNJXGWREWCZ-GBGIJOCLSA-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
Eucalyptus camaldulensis	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
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Benzenoid
Oxane
Monosaccharide
Enoate ester
Tertiary alcohol
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

107562158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95224159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Eucamalduside A (NP0139242)

MOL for NP0139242 (Eucamalduside A)

3D MOL for NP0139242 (Eucamalduside A)

3D SDF for NP0139242 (Eucamalduside A)

3D-SDF for NP0139242 (Eucamalduside A)

PDB for NP0139242 (Eucamalduside A)

3D PDB for NP0139242 (Eucamalduside A)

SMILES for NP0139242 (Eucamalduside A)

INCHI for NP0139242 (Eucamalduside A)

Structure for NP0139242 (Eucamalduside A)

3D Structure for NP0139242 (Eucamalduside A)