NP-MRD: Showing NP-Card for 3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid (NP0153820)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 10:32:50 UTC

Updated at

2022-09-02 10:32:50 UTC

NP-MRD ID

NP0153820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

Description

6-Cinnamoyl-1-galloylglucose belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 6-Cinnamoyl-1-galloylglucose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6-Cinnamoyl-1-galloylglucose has been detected, but not quantified in, green vegetables. 3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid is found in Punica granatum. This could make 6-cinnamoyl-1-galloylglucose a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09121200342D          

 57 61  0  0  0  0            999 V2000
    2.1123   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -3.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  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
 19 37  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  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
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.3251    2.6797    1.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    2.5457    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.2946   -0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.0613   -0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4065   -0.7763   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -1.9806    0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -0.2497   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.5950   -0.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9164   -1.8061   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -2.9618    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -3.8411   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -3.6305    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -2.8748    2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -3.4387    4.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -2.6908    5.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -4.7866    4.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -5.4628    5.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -5.5860    2.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -6.9383    3.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -4.9770    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.2861   -0.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4799   -0.3304   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.1662    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.5618    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.7843    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -3.1642    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -3.9274    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -5.2922    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -3.2888    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160   -4.1056    0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -1.9615    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -1.4056    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.1943    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.1880   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.7286   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    1.9853   -1.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    2.6761   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    3.9317   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.1364    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    2.7347    0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    0.8709    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    0.4015    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.1677   -2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.2129   -3.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.0309   -2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.0283   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.3743   -1.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2085    2.5634   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    3.6095   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    3.3552   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    4.2715   -3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    3.8393   -4.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    5.5644   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    6.6201   -3.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    5.9106   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    7.2683   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    4.9838   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.0560    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921    0.3942   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -0.5562   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.7813    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.7239    5.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -5.1082    6.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -7.4101    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -5.5905    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.8871    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -3.7084    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -5.7762    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -3.7400    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -1.8697    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    2.4155   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    4.2231   -2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    3.6137    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    0.8467    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994    0.8026   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    1.9936   -2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.6167   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    3.3360   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    2.2865   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832    4.4693   -5.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761    6.3539   -4.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    7.6600   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    5.1929    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 35  1  0
 35 34  2  0
 34 41  1  0
 41 42  1  0
 41 39  2  0
 39 40  1  0
 39 37  1  0
 37 38  1  0
 37 36  2  0
 34 33  1  0
 33 31  2  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 27  2  0
 27 28  1  0
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  8  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
 21 47  1  0
 20 12  1  0
 57 49  1  0
 36 35  1  0
 25 33  1  0
 48 78  1  0
 47 77  1  6
 46 75  1  0
 46 76  1  0
 42 74  1  0
 40 73  1  0
 38 72  1  0
 36 71  1  0
 32 70  1  0
 30 69  1  0
 28 68  1  0
 26 67  1  0
 21 66  1  1
  8 60  1  6
 13 61  1  0
 15 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
  4 58  1  1
 50 79  1  0
 52 80  1  0
 54 81  1  0
 56 82  1  0
 57 83  1  0
  7 59  1  0
M  END


  Mrv0541 09121200342D          

 57 61  0  0  0  0            999 V2000
    2.1123   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -3.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293   -1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    1.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  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
 19 37  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  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
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0153820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)

> <INCHI_KEY>
KZEYIYXACMUTRM-UHFFFAOYSA-N

> <FORMULA>
C34H26O23

> <MOLECULAR_WEIGHT>
802.5564

> <EXACT_MASS>
802.086487138

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
69.7096221477116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.202650769999999

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.360605757902506

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4055633505590697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053695915011883

> <JCHEM_POLAR_SURFACE_AREA>
405.49

> <JCHEM_REFRACTIVITY>
180.40800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       3.943  -3.279   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.757  -3.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.757  -4.451   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.429  -4.451   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.426  -2.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.426  -3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.754  -4.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.754  -5.934   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.081  -6.715   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.976  -0.624   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.195  -1.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.757  -0.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.757  -1.718   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.039   0.078   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.678   1.093   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.081  -3.670   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.081  -2.108   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.754  -1.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.754   0.156   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.081   0.937   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.426  -7.496   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.426  -6.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.099  -5.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.099  -4.451   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.537  -4.451   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.537  -7.496   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.162   5.387   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.381   4.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.820   4.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.118   2.732   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.820   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.381   1.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.162   2.732   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.943   2.732   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.118   5.387   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.426   2.498   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.426   0.937   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.099   0.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.099  -1.327   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.772  -0.624   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.913  -2.030   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.426   7.496   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.426   5.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.754   5.153   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.754   3.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.426   2.889   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.099   3.591   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.099   5.153   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.474   5.544   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.081   5.934   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.754   0.546   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.426   1.327   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.943   1.327   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.943  -0.234   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.426  -1.718   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.613  -1.718   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.520  -3.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3   25                                                       
CONECT    5    6   18   39                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8                                                            
CONECT   10   11   40                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14                                                            
CONECT   16    7                                                            
CONECT   17   18                                                            
CONECT   18    5   17   19                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    8   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    6   23   25                                                  
CONECT   25    4   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   33                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   14   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   29                                                            
CONECT   36   37                                                            
CONECT   37   19   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    5   38   40                                                  
CONECT   40   10   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   48                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   52                                                            
CONECT   52   46   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   12   53   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
2,3-Di-O-galloyl-4,6-(S)-hexahydroxydiphenoylgluconic acid	HMDB
3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoate	Generator

Chemical Formula

C₃₄H₂₆O₂₃

Average Mass

802.5564 Da

Monoisotopic Mass

802.08649 Da

IUPAC Name

3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

Traditional Name

3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid

CAS Registry Number

Not Available

SMILES

OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)

InChI Key

KZEYIYXACMUTRM-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
Punica granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Oxosteroid
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.64	ALOGPS
logP	2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	405.49 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.41 m³·mol⁻¹	ChemAxon
Polarizability	69.71 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

HMDB0039195

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018723

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

131752573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid (NP0153820)

MOL for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

3D MOL for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

3D SDF for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

3D-SDF for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

PDB for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

3D PDB for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

SMILES for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

INCHI for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

Structure for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)

3D Structure for NP0153820 (3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid)