NP-MRD: Showing NP-Card for florxenilide A (NP0032067)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:58:13 UTC

Updated at

2021-06-30 00:01:02 UTC

NP-MRD ID

NP0032067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

florxenilide A

Provided By

JEOL Database JEOL Logo

Description

florxenilide A is found in Xenia florida. florxenilide A was first documented in 2006 (Cheng, Y. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100583D          

 83 85  0  0  0  0            999 V2000
    3.5948   -0.1256    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.1254    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.5406    1.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    2.3100    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.7340    2.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.6962    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.6111    4.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.2948    4.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4423    5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.6980    6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.6810    7.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.4137    7.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.1634    6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.1782    5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0207    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.2288    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8475    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.2794    1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1949   -0.9874    0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2692   -0.5785   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7726   -1.1513   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.5747   -2.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226   -1.6753   -3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.5031   -4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.6873   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.5391   -4.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5830   -3.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904    1.8140   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.8733   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.0099   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    4.0390   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1793   -3.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.4205   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7749   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.6510   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0771   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6378   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4405    0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607   -2.9033    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.3119    3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -3.7443    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -3.3232    3.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9610    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3370    0.6517    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -1.0956    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.0455    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.9900    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.6562    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.1315    6.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.8735    8.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.1811    8.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.7396    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.0071    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.0917    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9386    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.4664   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6075    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.6404    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.5877    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.0714    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.7735   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.5051   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.1916   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.5579   -4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4715   -6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.8886   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.8629   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8183   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    3.1804   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.1240   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.8609   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    3.9156   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    4.9629   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    4.1557   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1304   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.4781   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.2508   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.4632   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.0906    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -4.1015    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.5625    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.8977    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.9908    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 22 27  1  0  0  0  0
  5  6  1  0  0  0  0
 36 21  2  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 43 20  1  0  0  0  0
 24 26  2  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  0  0  0  0
 19 18  1  0  0  0  0
 33 35  2  0  0  0  0
 18 16  1  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  9  1  0  0  0  0
  2 43  1  0  0  0  0
  7  8  2  0  0  0  0
 28 29  2  3  0  0  0
 39 40  1  0  0  0  0
 16 15  2  0  0  0  0
 40 41  1  0  0  0  0
  5 15  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 83  1  1  0  0  0
  2  1  2  3  0  0  0
 20 62  1  6  0  0  0
 29 30  1  0  0  0  0
  9 10  2  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 36 78  1  0  0  0  0
 38 79  1  6  0  0  0
 22 63  1  1  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
  5 48  1  1  0  0  0
  3 46  1  6  0  0  0
 15 54  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
  4 47  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    3.5948   -0.1256    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.1254    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.5406    1.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    2.3100    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.7340    2.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.6962    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.6111    4.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.2948    4.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4423    5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.6980    6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.6810    7.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.4137    7.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.1634    6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.1782    5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0207    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.2288    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8475    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.2794    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.9874    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5785   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7726   -1.1513   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.5747   -2.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226   -1.6753   -3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.5031   -4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.6873   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.5391   -4.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5830   -3.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904    1.8140   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.8733   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.0099   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    4.0390   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1793   -3.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.4205   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7749   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.6510   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0771   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6378   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4405    0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607   -2.9033    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.3119    3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -3.7443    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -3.3232    3.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9610    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3370    0.6517    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -1.0956    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.0455    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.9900    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.6562    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.1315    6.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.8735    8.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.1811    8.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.7396    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.0071    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.0917    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9386    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.4664   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6075    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.6404    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.5877    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.0714    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.7735   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.5051   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.1916   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.5579   -4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4715   -6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.8886   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.8629   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8183   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    3.1804   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.1240   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.8609   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    3.9156   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    4.9629   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    4.1557   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1304   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.4781   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.2508   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.4632   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.0906    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -4.1015    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.5625    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.8977    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.9908    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0
 21 22  1  0
 29 31  1  0
 36 37  1  0
 38 39  1  0
 22 27  1  0
  5  6  1  0
 36 21  2  0
  3  4  1  0
 27 28  1  0
 23 24  1  0
 37 38  1  0
 24 25  1  0
 43 20  1  0
 24 26  2  0
 20 19  1  0
 32 33  1  0
 19 18  1  0
 33 35  2  0
 18 16  1  0
 33 34  1  0
  5  3  1  0
  6  7  1  0
  3  2  1  0
  7  9  1  0
  2 43  1  0
  7  8  2  0
 28 29  2  3
 39 40  1  0
 16 15  2  0
 40 41  1  0
  5 15  1  0
 40 42  2  0
 38 43  1  0
 43 83  1  1
  2  1  2  3
 20 62  1  6
 29 30  1  0
  9 10  2  0
 16 17  1  0
 10 11  1  0
 20 21  1  0
 11 12  2  0
 22 23  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 36 78  1  0
 38 79  1  6
 22 63  1  1
 27 67  1  6
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 19 60  1  0
 19 61  1  0
 18 58  1  0
 18 59  1  0
  5 48  1  1
  3 46  1  6
 15 54  1  0
  1 44  1  0
  1 45  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
  4 47  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
M  END


  Mrv1652306202100583D          

 83 85  0  0  0  0            999 V2000
    3.5948   -0.1256    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.1254    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.5406    1.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    2.3100    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.7340    2.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.6962    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.6111    4.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.2948    4.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4423    5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.6980    6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.6810    7.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.4137    7.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.1634    6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.1782    5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0207    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.2288    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8475    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.2794    1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1949   -0.9874    0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2692   -0.5785   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7726   -1.1513   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.5747   -2.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226   -1.6753   -3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.5031   -4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.6873   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.5391   -4.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5830   -3.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904    1.8140   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.8733   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.0099   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    4.0390   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1793   -3.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.4205   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7749   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.6510   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0771   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6378   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4405    0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607   -2.9033    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.3119    3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -3.7443    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -3.3232    3.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9610    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3370    0.6517    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -1.0956    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.0455    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.9900    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.6562    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.1315    6.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.8735    8.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.1811    8.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.7396    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.0071    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.0917    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9386    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.4664   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6075    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.6404    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.5877    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.0714    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.7735   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.5051   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.1916   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.5579   -4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4715   -6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.8886   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.8629   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8183   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    3.1804   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.1240   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.8609   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    3.9156   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    4.9629   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    4.1557   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1304   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.4781   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.2508   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.4632   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.0906    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -4.1015    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.5625    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.8977    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.9908    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 22 27  1  0  0  0  0
  5  6  1  0  0  0  0
 36 21  2  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 43 20  1  0  0  0  0
 24 26  2  0  0  0  0
 20 19  1  0  0  0  0
 32 33  1  0  0  0  0
 19 18  1  0  0  0  0
 33 35  2  0  0  0  0
 18 16  1  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  9  1  0  0  0  0
  2 43  1  0  0  0  0
  7  8  2  0  0  0  0
 28 29  2  3  0  0  0
 39 40  1  0  0  0  0
 16 15  2  0  0  0  0
 40 41  1  0  0  0  0
  5 15  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 83  1  1  0  0  0
  2  1  2  3  0  0  0
 20 62  1  6  0  0  0
 29 30  1  0  0  0  0
  9 10  2  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 36 78  1  0  0  0  0
 38 79  1  6  0  0  0
 22 63  1  1  0  0  0
 27 67  1  6  0  0  0
 28 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
  5 48  1  1  0  0  0
  3 46  1  6  0  0  0
 15 54  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
  4 47  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=C([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])OC([H])=C([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])\C(=C([H])/[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16-/t25-,27-,28-,29+,30+,31+,33+/m1/s1

> <INCHI_KEY>
BQOJFPTWLOFINV-HBYHIWBLSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.00556077868612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.162379380666668

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.528605350561417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4423880196644356

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
157.08750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    3.5948   -0.1256    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.1254    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.5406    1.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    2.3100    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.7340    2.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.6962    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.6111    4.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.2948    4.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4423    5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.6980    6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.6810    7.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.4137    7.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.1634    6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.1782    5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0207    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.2288    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8475    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.2794    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.9874    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5785   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7726   -1.1513   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.5747   -2.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226   -1.6753   -3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.5031   -4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.6873   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.5391   -4.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5830   -3.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904    1.8140   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.8733   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.0099   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    4.0390   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1793   -3.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.4205   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7749   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.6510   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0771   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6378   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4405    0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607   -2.9033    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.3119    3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -3.7443    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -3.3232    3.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9610    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3370    0.6517    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -1.0956    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.0455    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.9900    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.6562    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.1315    6.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.8735    8.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.1811    8.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.7396    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.0071    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.0917    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9386    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.4664   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6075    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.6404    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.5877    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.0714    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.7735   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.5051   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.1916   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.5579   -4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4715   -6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.8886   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.8629   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8183   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    3.1804   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.1240   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.8609   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    3.9156   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    4.9629   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    4.1557   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1304   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.4781   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.2508   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.4632   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.0906    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -4.1015    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.5625    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.8977    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.9908    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0
 21 22  1  0
 29 31  1  0
 36 37  1  0
 38 39  1  0
 22 27  1  0
  5  6  1  0
 36 21  2  0
  3  4  1  0
 27 28  1  0
 23 24  1  0
 37 38  1  0
 24 25  1  0
 43 20  1  0
 24 26  2  0
 20 19  1  0
 32 33  1  0
 19 18  1  0
 33 35  2  0
 18 16  1  0
 33 34  1  0
  5  3  1  0
  6  7  1  0
  3  2  1  0
  7  9  1  0
  2 43  1  0
  7  8  2  0
 28 29  2  3
 39 40  1  0
 16 15  2  0
 40 41  1  0
  5 15  1  0
 40 42  2  0
 38 43  1  0
 43 83  1  1
  2  1  2  3
 20 62  1  6
 29 30  1  0
  9 10  2  0
 16 17  1  0
 10 11  1  0
 20 21  1  0
 11 12  2  0
 22 23  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 36 78  1  0
 38 79  1  6
 22 63  1  1
 27 67  1  6
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 19 60  1  0
 19 61  1  0
 18 58  1  0
 18 59  1  0
  5 48  1  1
  3 46  1  6
 15 54  1  0
  1 44  1  0
  1 45  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
  4 47  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.595  -0.126   1.284  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.273   0.125   1.380  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.766   1.541   1.738  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.856   2.310   2.285  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.509   1.734   2.674  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.306   0.696   3.646  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.252   0.611   4.613  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.264   1.295   4.676  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.922  -0.442   5.608  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.846  -0.698   6.630  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.586  -1.681   7.587  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.402  -2.414   7.528  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.523  -2.163   6.516  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268  -1.178   5.559  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.767   2.021   1.896  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.737   1.229   1.391  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.882   1.847   0.622  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.797  -0.279   1.478  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.195  -0.987   0.247  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.269  -0.579  -0.062  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.773  -1.151  -1.381  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.178  -0.575  -2.670  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.023  -1.675  -3.596  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.926  -1.503  -4.556  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.954  -2.687  -5.473  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.673  -0.539  -4.646  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.008   0.583  -3.323  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.090   1.814  -2.448  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.256   2.873  -2.438  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.971   3.010  -3.298  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.502   4.039  -1.517  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.379   0.179  -3.559  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.648  -0.421  -4.746  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.103  -0.775  -4.815  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.843  -0.651  -5.636  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.747  -2.077  -1.404  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.361  -2.638  -0.320  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.654  -2.441   0.913  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.461  -2.903   2.011  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.763  -3.312   3.101  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.704  -3.744   4.182  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.544  -3.323   3.199  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.207  -0.961   1.119  0.00  0.00           C+0
HETATM   44  H   UNK     0       4.337   0.652   1.447  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.998  -1.096   1.015  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.553   2.046   0.789  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.974   1.990   3.206  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.668   2.656   3.254  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.774  -0.132   6.688  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.307  -1.874   8.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.199  -3.181   8.271  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.444  -2.740   6.466  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.003  -1.007   4.777  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.866   3.092   1.704  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.806   2.939   0.566  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.902   1.466  -0.404  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.835   1.607   1.104  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.336  -0.640   2.399  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.847  -0.588   1.573  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.260  -2.071   0.402  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.837  -0.774  -0.616  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.274   0.505  -0.194  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.822  -0.192  -2.435  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.341  -3.558  -4.938  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.607  -2.471  -6.323  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.050  -2.889  -5.856  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.568   0.863  -4.286  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.940   1.818  -1.764  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.851   3.180  -2.669  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.175   2.124  -3.902  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.861   3.861  -3.978  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.414   3.916  -0.923  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.607   4.963  -2.095  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.336   4.156  -0.821  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.709   0.130  -4.734  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.350  -1.478  -4.016  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.315  -1.251  -5.777  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.189  -2.463  -2.316  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.770  -3.091   0.847  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.129  -4.101   5.042  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.332  -4.563   3.822  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.318  -2.898   4.499  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.646  -0.991   2.051  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    3   43    1                                                  
CONECT    3    4    5    2   46                                             
CONECT    4    3   47                                                       
CONECT    5    6    3   15   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   50                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13    9   53                                                  
CONECT   15   16    5   54                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   55   56   57                                             
CONECT   18   19   16   58   59                                             
CONECT   19   20   18   60   61                                             
CONECT   20   43   19   62   21                                             
CONECT   21   22   36   20                                                  
CONECT   22   21   27   23   63                                             
CONECT   23   24   22                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   64   65   66                                             
CONECT   26   24                                                            
CONECT   27   32   22   28   67                                             
CONECT   28   27   29   68                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   69   70   71                                             
CONECT   31   29   72   73   74                                             
CONECT   32   27   33                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33   75   76   77                                             
CONECT   35   33                                                            
CONECT   36   37   21   78                                                  
CONECT   37   36   38                                                       
CONECT   38   39   37   43   79                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   80   81   82                                             
CONECT   42   40                                                            
CONECT   43   20    2   38   83                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   43                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    3.5948   -0.1256    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.1254    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.5406    1.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8560    2.3100    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.7340    2.6737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    0.6962    3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.6111    4.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.2948    4.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4423    5.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.6980    6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.6810    7.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.4137    7.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -2.1634    6.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.1782    5.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0207    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    1.2288    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    1.8475    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.2794    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.9874    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5785   -0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7726   -1.1513   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.5747   -2.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0226   -1.6753   -3.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -1.5031   -4.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.6873   -5.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.5391   -4.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.5830   -3.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904    1.8140   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.8733   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    3.0099   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    4.0390   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.1793   -3.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.4205   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7749   -4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -0.6510   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -2.0771   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.6378   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4405    0.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607   -2.9033    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.3119    3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -3.7443    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -3.3232    3.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.9610    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3370    0.6517    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -1.0956    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.0455    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    1.9900    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    2.6562    3.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.1315    6.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.8735    8.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -3.1811    8.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -2.7396    6.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.0071    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    3.0917    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9386    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    1.4664   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.6075    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.6404    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -0.5877    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.0714    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.7735   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.5051   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.1916   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -3.5579   -4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.4715   -6.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.8886   -5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.8629   -4.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.8183   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    3.1804   -2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.1240   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    3.8609   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    3.9156   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    4.9629   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    4.1557   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.1304   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.4781   -4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -1.2508   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.4632   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.0906    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -4.1015    5.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -4.5625    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.8977    4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -0.9908    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 32  1  0
 21 22  1  0
 29 31  1  0
 36 37  1  0
 38 39  1  0
 22 27  1  0
  5  6  1  0
 36 21  2  0
  3  4  1  0
 27 28  1  0
 23 24  1  0
 37 38  1  0
 24 25  1  0
 43 20  1  0
 24 26  2  0
 20 19  1  0
 32 33  1  0
 19 18  1  0
 33 35  2  0
 18 16  1  0
 33 34  1  0
  5  3  1  0
  6  7  1  0
  3  2  1  0
  7  9  1  0
  2 43  1  0
  7  8  2  0
 28 29  2  3
 39 40  1  0
 16 15  2  0
 40 41  1  0
  5 15  1  0
 40 42  2  0
 38 43  1  0
 43 83  1  1
  2  1  2  3
 20 62  1  6
 29 30  1  0
  9 10  2  0
 16 17  1  0
 10 11  1  0
 20 21  1  0
 11 12  2  0
 22 23  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 36 78  1  0
 38 79  1  6
 22 63  1  1
 27 67  1  6
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 19 60  1  0
 19 61  1  0
 18 58  1  0
 18 59  1  0
  5 48  1  1
  3 46  1  6
 15 54  1  0
  1 44  1  0
  1 45  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
  4 47  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

Traditional Name

(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=C([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])OC([H])=C([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])\C(=C([H])/[C@@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16-/t25-,27-,28-,29+,30+,31+,33+/m1/s1

InChI Key

BQOJFPTWLOFINV-HBYHIWBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenia florida	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 69, 675 (2006)

Chemical Taxonomy

Classification

Not classified

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	3.01	ALOGPS
logP	4.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.09 m³·mol⁻¹	ChemAxon
Polarizability	62.01 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Cheng, Y. -B., et al. (2006). Cheng, Y. -B., et al, J. Nat. Prod. 69, 675 (2006) . J. Nat. Prod..

Showing NP-Card for florxenilide A (NP0032067)

MOL for NP0032067 (florxenilide A)

3D MOL for NP0032067 (florxenilide A)

3D SDF for NP0032067 (florxenilide A)

3D-SDF for NP0032067 (florxenilide A)

PDB for NP0032067 (florxenilide A)

3D PDB for NP0032067 (florxenilide A)

SMILES for NP0032067 (florxenilide A)

INCHI for NP0032067 (florxenilide A)

Structure for NP0032067 (florxenilide A)

3D Structure for NP0032067 (florxenilide A)