NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate (NP0167901)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 03:35:11 UTC

Updated at

2022-09-03 03:35:11 UTC

NP-MRD ID

NP0167901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate

Description

(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate 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. (2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate is found in Euphorbia humifusa. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205352D          

 65 71  0  0  1  0            999 V2000
    4.4572   -4.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -3.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -3.9102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6650   -4.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -5.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2661   -6.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -6.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -7.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -9.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -8.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -5.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6817   -5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -4.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2884   -4.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -5.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -4.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -5.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -3.6799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4795   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216   -5.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -6.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -5.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
 26 34  1  0  0  0  0
 22 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 43 56  2  0  0  0  0
 39 56  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 57 65  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
    1.4208   -3.4719    2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -2.8392    3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.5241    3.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.6684    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.4901    1.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718   -1.6781    0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -1.6124   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6012   -1.9526   -1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -3.0029   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -3.7449   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -3.2892   -3.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -4.3646   -4.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -4.6620   -5.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -5.7270   -6.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -3.9088   -5.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -4.1549   -6.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -2.8412   -4.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.0624   -4.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.5135   -3.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -0.3126   -0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4748   -0.2723   -0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.8905   -0.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6960    1.3272   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    2.6229   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.4281   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    3.0177   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    2.0707   -4.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    2.4711   -5.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    1.5851   -6.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    3.8096   -5.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    4.2130   -6.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    4.7628   -4.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    6.0974   -5.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    4.3463   -3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5075    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8039    1.6806    1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    2.2622    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    1.6977    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    3.4793    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3147    4.4877    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    5.4695    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155    6.2983   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    5.2773    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    6.0318    0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    5.7989    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494    6.5877   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    4.6687    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    4.3723    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    3.2724    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4170    2.9808    1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    2.4170    2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    1.3071    2.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    2.6976    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    1.8736    2.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    3.8399    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    4.1132    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -3.5955    4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.9982    5.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -3.7200    6.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -3.1099    8.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -5.0499    6.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -5.7776    7.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -5.6514    5.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -6.9855    5.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -4.9264    4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.1146    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    0.3246    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.0893    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -2.3822   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -4.9787   -4.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -6.3286   -6.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -4.9124   -7.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -1.2849   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -1.6841   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -0.3573   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -0.9888   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.7021   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.0113   -3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.6106   -5.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    3.5752   -7.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    6.3687   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    5.0332   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.0706   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    3.3043    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.9598    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.0235    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    5.0190    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    2.1688    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.6572    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.0549    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.9559    5.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -2.1591    8.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -5.3777    8.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -7.4988    6.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -5.4042    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 56  2  0
 56 55  1  0
 55 53  2  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 51 49  2  0
 49 50  1  0
 49 48  1  0
 48 47  2  0
 47 45  1  0
 45 46  2  0
 45 44  1  0
 35 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 22 20  1  0
 34 26  1  0
 19 11  1  0
 65 57  1  0
 56 39  1  0
 47 55  1  0
 44 43  1  0
 21 76  1  0
 20 75  1  6
  7 69  1  1
 12 70  1  0
 14 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
  5 68  1  1
  4 66  1  0
  4 67  1  0
 58 91  1  0
 60 92  1  0
 62 93  1  0
 64 94  1  0
 65 95  1  0
 35 83  1  6
 39 84  1  1
 40 85  1  0
 40 86  1  0
 54 90  1  0
 52 89  1  0
 50 88  1  0
 48 87  1  0
 22 77  1  1
 27 78  1  0
 29 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  0
M  END


  Mrv1652309032205352D          

 65 71  0  0  1  0            999 V2000
    4.4572   -4.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -3.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -3.9102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6650   -4.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -5.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2661   -6.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -6.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -7.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -9.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -8.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -5.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6817   -5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -4.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2884   -4.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -5.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -4.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -5.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -3.6799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4795   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216   -5.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -5.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -6.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -5.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
 26 34  1  0  0  0  0
 22 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 43 56  2  0  0  0  0
 39 56  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 57 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)[C@H]2CC(=O)C3=C2C2=C(O)C(O)=C(O)C=C2C(=O)O3)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H30O25/c41-15-1-10(2-16(42)26(15)49)35(55)60-9-23-33(63-39(59)14-8-22(48)32-25(14)24-13(38(58)62-32)7-21(47)29(52)30(24)53)34(64-36(56)11-3-17(43)27(50)18(44)4-11)31(54)40(61-23)65-37(57)12-5-19(45)28(51)20(46)6-12/h1-7,14,23,31,33-34,40-47,49-54H,8-9H2/t14-,23+,31+,33+,34+,40-/m0/s1

> <INCHI_KEY>
SERARGSAQXIXJK-CQUIOFPRSA-N

> <FORMULA>
C40H30O25

> <MOLECULAR_WEIGHT>
910.655

> <EXACT_MASS>
910.107616466

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
80.3125891377471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.9000703433333332

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.52056766700161

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606828172958789

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137490046069

> <JCHEM_POLAR_SURFACE_AREA>
420.7900000000001

> <JCHEM_REFRACTIVITY>
206.756

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       8.320  -9.225   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.432  -8.159   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.065  -6.663   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.586  -6.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.474  -7.299   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.841  -8.795   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.730  -9.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.097 -11.356   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.985 -12.422   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.506 -11.992   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.352 -13.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.831 -14.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.198 -15.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.677 -16.273   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.086 -16.909   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.453 -18.404   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.607 -16.479   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.496 -17.544   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.240 -14.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.251  -9.430   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.139 -10.496   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.884  -7.935   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.405  -7.505   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.293  -8.571   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.660 -10.066   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.185  -8.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.297  -9.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.776  -8.777   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.888  -9.842   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.143  -7.281   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.622  -6.851   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.031  -6.215   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.398  -4.720   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.552  -6.645   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.996  -6.869   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.628  -5.374   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.740  -4.308   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.219  -4.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.373  -2.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.947  -2.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.060  -0.694   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.884   0.300   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.284   1.030   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.823   1.078   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.551   2.435   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.524  -1.444   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.068  -4.158   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.718  -2.897   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.990  -4.254   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.911  -8.589   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.022  -7.523   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.501  -7.953   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      14.613  -6.887   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.868  -9.449   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.347  -9.879   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.756 -10.514   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.124 -12.010   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.278 -10.084   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    7   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   22    5   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   56                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55   43   39                                                  
CONECT   57    2   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   57                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6S)-5-Hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1S)-7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid	Generator

Chemical Formula

C₄₀H₃₀O₂₅

Average Mass

910.6550 Da

Monoisotopic Mass

910.10762 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)[C@H]2CC(=O)C3=C2C2=C(O)C(O)=C(O)C=C2C(=O)O3)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C40H30O25/c41-15-1-10(2-16(42)26(15)49)35(55)60-9-23-33(63-39(59)14-8-22(48)32-25(14)24-13(38(58)62-32)7-21(47)29(52)30(24)53)34(64-36(56)11-3-17(43)27(50)18(44)4-11)31(54)40(61-23)65-37(57)12-5-19(45)28(51)20(46)6-12/h1-7,14,23,31,33-34,40-47,49-54H,8-9H2/t14-,23+,31+,33+,34+,40-/m0/s1

InChI Key

SERARGSAQXIXJK-CQUIOFPRSA-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
Euphorbia humifusa	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
Tannin
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
2-benzopyran
Benzoate ester
Benzopyran
Benzoic acid or derivatives
Benzenetriol
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen 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
logP	3.28	ALOGPS
logS	-2.9	ALOGPS

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

162988597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate (NP0167901)

MOL for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

3D MOL for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

3D SDF for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

3D-SDF for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

PDB for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

3D PDB for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

SMILES for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

INCHI for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

Structure for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)

3D Structure for NP0167901 ((2r,3r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl (1s)-7,8,9-trihydroxy-3,5-dioxo-1h,2h-cyclopenta[c]isochromene-1-carboxylate)