NP-MRD: Showing NP-Card for n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid (NP0172291)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 09:10:14 UTC

Updated at

2022-09-03 09:10:14 UTC

NP-MRD ID

NP0172291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Description

Pavoninin-4 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid is found in Pardachirus pavoninus. n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid was first documented in 2005 (PMID: 16355993). Based on a literature review a small amount of articles have been published on Pavoninin-4 (PMID: 17393213) (PMID: 16706499).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211102D          

 47 51  0  0  1  0            999 V2000
    2.6722    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    3.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    2.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5301    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1024    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    1.7501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0554    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2854   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059   -0.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4414    0.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5975    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4179    1.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7468    0.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5673    0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4113   -0.6818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8962   -1.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -0.7680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2552   -1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402   -2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4234   -0.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6784   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7673   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -1.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4083   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8095    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    0.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5490    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 31 15  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   11.4667    1.0344    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376    1.4584    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.6224    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895    0.5678    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126    0.9031    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.3107    0.4410 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6022   -0.6606   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.0364    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.3038    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.5872    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -0.5783    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8625   -1.7550    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -0.2693    0.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9176    0.9256    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    0.8774   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2761    1.8953    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.8342   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3144    4.1059   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    4.6030    0.8451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3397    4.2329    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    4.7832    3.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    4.2825    1.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2531    5.3218    2.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    4.1087    0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0562    3.8157    0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    2.8441   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1303    2.5506   -1.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    2.9744   -2.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    4.0300   -3.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    2.4569   -3.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -0.4155    0.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9049   -1.2377   -0.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9957   -0.5221   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.6098   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551   -2.5171   -1.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2463   -3.4812   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -4.4805   -1.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1968   -4.6984   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357   -3.9076    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -3.8057    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.2003   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6293   -4.3027   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -2.1749    0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5503   -2.7378    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -2.4336    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.2800    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -1.6889   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1146    1.8694    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8394    0.6055    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612    0.2406    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    1.1777    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.7756    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502   -1.1431    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788   -1.7643   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -0.1294   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757   -0.3649   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.8597   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.8861   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    1.2816    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.4444    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    1.5105    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.8236    2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.8452    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -1.9473    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.6344    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -2.7354    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -0.0819    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.6937   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.8656    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    0.9745   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.5637   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    5.7213    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    4.6131    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    3.1202    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    4.0841    3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    3.3711    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    5.0687    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    5.0032   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586    4.1465    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    2.0326    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    3.5623   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    4.7261   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    4.5835   -4.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    3.0484   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.2879    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.9226   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.2022   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -0.0586   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -2.1871   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -1.1833   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.8414   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835   -2.8885   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -3.9805   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -5.4449   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2714   -5.3366   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -4.6610    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -2.9750    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -4.8158    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -3.1948    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -4.5396   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -5.2694   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -4.0864   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -1.4940    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -3.8638    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.4819    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -3.3407    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -2.2839    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -2.7523   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.6924   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -1.0348   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 15 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 46 13  1  0
 26 17  1  0
 46 31  1  0
 43 32  1  0
 41 35  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  1
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  0
 14 69  1  0
 15 70  1  6
 17 71  1  6
 19 72  1  6
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  1
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  1
 32 86  1  6
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  1
 36 92  1  0
 36 93  1  0
 37 94  1  1
 38 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  1
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 47108  1  0
 47109  1  0
 47110  1  0
  5 51  1  0
  5 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652309032211102D          

 47 51  0  0  1  0            999 V2000
    2.6722    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    3.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    2.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5301    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1024    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    1.7501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0554    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2854   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059   -0.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4414    0.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5975    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4179    1.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7468    0.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5673    0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4113   -0.6818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8962   -1.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -0.7680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2552   -1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402   -2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4234   -0.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6784   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7673   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -1.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4083   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8095    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    0.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3615    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5490    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 31 15  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0172291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC[C@@H](C)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO9/c1-20(19-45-23(4)41)8-7-9-21(2)28-17-29(46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35)31-26-11-10-24-16-25(42)12-14-36(24,5)27(26)13-15-37(28,31)6/h20-21,24-35,39,42-44H,7-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
WXOGDJTTZMLWNJ-HMSUEKJRSA-N

> <FORMULA>
C37H63NO9

> <MOLECULAR_WEIGHT>
665.909

> <EXACT_MASS>
665.450282613

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31984592976802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,5R,7S,10R,11S,12S,14R,15R)-14-[(2R,6R)-7-(acetyloxy)-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-12-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.052837526333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.902121655374415

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.815633096355989

> <JCHEM_PKA_STRONGEST_BASIC>
1.9056269388503724

> <JCHEM_POLAR_SURFACE_AREA>
158.27

> <JCHEM_REFRACTIVITY>
176.3985

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,5R,7S,10R,11S,12S,14R,15R)-14-[(2R,6R)-7-(acetyloxy)-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-12-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.988   4.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.322   5.577   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.322   7.117   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.655   4.807   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.989   5.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.323   4.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.323   3.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.656   5.577   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.990   4.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.324   5.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.658   4.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.991   5.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.658   3.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.903   2.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.428   0.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.333  -0.349   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.864  -0.188   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.491   1.219   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.022   1.380   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.649   2.787   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.180   2.948   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.927   0.134   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.459   0.295   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.301  -1.273   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.206  -2.519   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.769  -1.434   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      19.143  -2.841   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      20.048  -4.086   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.422  -5.493   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.580  -3.925   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.888   0.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.857  -0.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.333  -1.712   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.302  -2.856   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.796  -2.536   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.766  -3.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.259  -3.360   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.229  -4.505   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.783  -1.896   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.814  -0.751   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.320  -1.072   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.844   0.393   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.351   0.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.875   1.537   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.905   2.682   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.412   2.362   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.091   3.868   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15   32   46                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   35   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   32   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   31   13   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₃NO₉

Average Mass

665.9090 Da

Monoisotopic Mass

665.45028 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2-{[(1S,2S,5R,7S,10R,11S,12S,14R,15R)-14-[(2R,6R)-7-(acetyloxy)-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-12-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC[C@@H](C)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)COC(C)=O

InChI Identifier

InChI=1S/C37H63NO9/c1-20(19-45-23(4)41)8-7-9-21(2)28-17-29(46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35)31-26-11-10-24-16-25(42)12-14-36(24,5)27(26)13-15-37(28,31)6/h20-21,24-35,39,42-44H,7-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1

InChI Key

WXOGDJTTZMLWNJ-HMSUEKJRSA-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
Pardachirus pavoninus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
N-acyl-alpha-hexosamine
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Acetamide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organic nitrogen compound
Alcohol
Organonitrogen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.97	ALOGPS
logP	4.05	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	1.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.27 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.4 m³·mol⁻¹	ChemAxon
Polarizability	77.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9753125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11578357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams JR, Gong H, Hoff N, Olubodun OI: Synthesis of the shark repellent pavoninin-4. J Org Chem. 2005 Dec 23;70(26):10732-6. doi: 10.1021/jo051733a. [PubMed:16355993 ]
Williams JR, Gong H: Biological activities and syntheses of steroidal saponins: the shark-repelling pavoninins. Lipids. 2007 Feb;42(1):77-86. doi: 10.1007/s11745-006-1002-3. Epub 2006 Dec 19. [PubMed:17393213 ]
Gong H, Williams JR: Synthesis of the aglycone of the shark repellent pavoninin-4 using remote functionalization. Org Lett. 2006 May 25;8(11):2253-5. doi: 10.1021/ol060079y. [PubMed:16706499 ]
LOTUS database [Link]

Showing NP-Card for n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid (NP0172291)

MOL for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D MOL for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D SDF for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D-SDF for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

PDB for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D PDB for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

SMILES for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

INCHI for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

Structure for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)

3D Structure for NP0172291 (n-[(2r,3r,4r,5s,6r)-2-{[(1r,3s,3as,3br,5as,7r,9as,9bs,11ar)-1-[(2r,6r)-7-(acetyloxy)-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid)