NP-MRD: Showing NP-Card for Penarolide sulfate A2 (NP0076943)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 22:07:25 UTC

Updated at

2022-04-28 22:07:25 UTC

NP-MRD ID

NP0076943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penarolide sulfate A2

Description

CHEMBL1208232 belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Penarolide sulfate A2 is found in Penares sp. Based on a literature review very few articles have been published on CHEMBL1208232.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200072D          

 54 55  0  0  1  0            999 V2000
   20.5447    1.0236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4894    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8774   -0.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4733   -0.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4479    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3069   -0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4895   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7049   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8649   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1975   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0227   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3553   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9341   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1805   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5130   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7594   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9318    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992    0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0180    1.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    2.2551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4391    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1928    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8602    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6139    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2813    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0350    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7025    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4561    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772    1.5085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9634    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2960    2.8139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7809    3.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8111    2.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6285    3.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8579    3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6115    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4244    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2909    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3593    2.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276    3.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1814    2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5371    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 28 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 49  1  0  0  0  0
  1 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
    7.0115   -3.0570   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -3.0872   -2.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -2.0339   -2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -2.0730   -0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404   -3.4302   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -3.2767    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.6776    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -4.7314    1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -4.6776    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -4.4600    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -3.3552    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.5058    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.1322    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -2.2006    0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5287   -2.5179   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -3.9651   -1.4303 S   0  0  1  0  0  6  0  0  0  0  0  0
   -5.4225   -4.9265   -2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -4.5660   -0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6247   -3.6286   -2.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -0.8740    0.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5434   -1.0225    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -0.5334    2.2712 S   0  0  1  0  0  6  0  0  0  0  0  0
   -6.8895    0.4129    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    0.0691    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9289   -1.8812    3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.1330   -0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0622    0.8808   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5931    0.6281   -2.5064 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.5232   -0.0960   -3.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8414    1.9291   -3.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0355   -0.2322   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.9682   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    2.4527   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    3.1626    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538    3.9490    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    5.2916    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    5.7267    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    5.6753   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    5.6318    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    4.7126   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    4.6201   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    3.3279   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    2.1543    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.9303    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.4421    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.6504    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    1.6383    0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    1.7749    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    1.6493   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    0.4740   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.4807   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2042   -0.7937    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.8134    1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -1.9142    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -3.8442   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -3.3076   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -2.0968   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -4.1172   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -2.9248   -3.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -2.1634   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -1.0492   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -1.3198   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -3.8852   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -4.1017    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -2.8003    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.7024    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -5.4210    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -4.9690    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -3.8835    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -5.7225    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -5.6788    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.9471   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -4.1698    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -5.3793    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.3809    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.3419   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -3.8709    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -4.2242    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -1.6249    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.5350   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266   -2.9620    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -2.9644   -3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439   -0.4567    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798   -2.0226    3.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -0.4443   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5461    0.0109   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    0.6593   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.7408    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    2.7547   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    2.6336   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    2.4235    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.8227    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    4.0653   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    3.3981    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    5.2311    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    6.0433    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    5.0301    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    6.7603    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    4.8119   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    6.6106   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    5.2536    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    6.6587    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    5.2195   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    3.7529   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    5.4563   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    4.7853    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    3.1231   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    3.4761   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.2259   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.3698    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.4154    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.8414    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801    2.7548    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    0.9275    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    2.5609   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962    1.3906   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -0.4782   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.6921   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    0.5866   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 19  1  0
 16 17  2  0
 16 18  2  0
 14 20  1  0
 20 21  1  0
 22 21  1  6
 22 25  1  0
 22 23  2  0
 22 24  2  0
 20 26  1  0
 26 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
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 26 27  1  0
 28 27  1  1
 28 31  1  0
 28 29  2  0
 28 30  2  0
 54  4  1  0
 51 47  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  1
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  1
 19 82  1  0
 20 83  1  1
 25 84  1  0
 26 85  1  6
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 48113  1  0
 48114  1  0
 49115  1  0
 49116  1  0
 50117  1  0
 50118  1  0
 51119  1  6
 31 86  1  0
M  END


  Mrv1652304292200072D          

 54 55  0  0  1  0            999 V2000
   20.5447    1.0236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4894    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815    0.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8774   -0.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4733   -0.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4479    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3069   -0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4895   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7049   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8649   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1975   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0227   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3553   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9341   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1805   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5130   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7594   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919   -0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9318    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992    0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0180    1.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716    2.2551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4391    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1928    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8602    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6139    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2813    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0350    1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7025    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4561    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772    1.5085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9634    2.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2960    2.8139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7809    3.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8111    2.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6285    3.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8579    3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6115    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4244    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2909    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3593    2.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276    3.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1814    2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5371    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 28 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 49  1  0  0  0  0
  1 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1CCCCCCCCC[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H65NO15S3/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/t29-,30-,31-,32-,34+/m0/s1

> <INCHI_KEY>
IUNSVPIJQMFLKL-DLRNAMLRSA-N

> <FORMULA>
C35H65NO15S3

> <MOLECULAR_WEIGHT>
836.08

> <EXACT_MASS>
835.351633919

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
89.58622769757073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,13S,14R,15S,33aS)-1,29-dioxo-3-propyl-13,14-bis(sulfooxy)-dotriacontahydropyrrolo[2,1-c]1-oxa-4-azacyclohentriacontan-15-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
2.80183927819077

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.925982401942564

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.418216306632229

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8926717629272328

> <JCHEM_POLAR_SURFACE_AREA>
237.40999999999997

> <JCHEM_REFRACTIVITY>
199.0293

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,13S,14R,15S,33aS)-1,29-dioxo-3-propyl-13,14-bis(sulfooxy)-triacontahydropyrrolo[2,1-c]1-oxa-4-azacyclohentriacontan-15-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      38.350   1.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.247   0.229   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      39.725   0.659   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0      40.838  -0.406   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      41.950  -1.471   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.903   0.707   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.773  -1.518   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      39.152  -1.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.247  -2.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.782  -1.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.215  -2.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.969  -1.500   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.562  -2.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.316  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.909  -1.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.663  -0.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.256  -1.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.010  -0.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.604  -1.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.358  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.951  -1.012   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.790  -2.543   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      20.705  -0.107   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      20.866   1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.273   2.051   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.519   1.146   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.434   3.583   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.840   4.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.086   3.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.493   3.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.739   3.026   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.146   3.652   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.392   2.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.799   3.373   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.045   2.468   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.451   3.095   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.697   2.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.104   2.816   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      37.265   4.347   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      36.019   5.253   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      36.924   6.498   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      35.114   4.007   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.773   6.158   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      24.001   5.741   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.408   6.367   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.654   5.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.459   2.051   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.428   0.907   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.199  -0.427   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      39.743   2.567   0.000  0.00  0.00           O+0
HETATM   51  S   UNK     0      39.871   4.102   0.000  0.00  0.00           S+0
HETATM   52  O   UNK     0      39.998   5.637   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      41.405   3.975   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      38.336   4.230   0.000  0.00  0.00           O+0
CONECT    1    2   38   50                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    1   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   28   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   24   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   23                                                       
CONECT   50    1   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₅NO₁₅S₃

Average Mass

836.0800 Da

Monoisotopic Mass

835.35163 Da

IUPAC Name

[(3S,13S,14R,15S,33aS)-1,29-dioxo-3-propyl-13,14-bis(sulfooxy)-dotriacontahydropyrrolo[2,1-c]1-oxa-4-azacyclohentriacontan-15-yl]oxidanesulfonic acid

Traditional Name

[(3S,13S,14R,15S,33aS)-1,29-dioxo-3-propyl-13,14-bis(sulfooxy)-triacontahydropyrrolo[2,1-c]1-oxa-4-azacyclohentriacontan-15-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H]1CCCCCCCCC[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C35H65NO15S3/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/t29-,30-,31-,32-,34+/m0/s1

InChI Key

IUNSVPIJQMFLKL-DLRNAMLRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penares sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	0.41	ALOGPS
logP	2.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	237.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	199.03 m³·mol⁻¹	ChemAxon
Polarizability	89.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8503846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10328385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Penarolide sulfate A2 (NP0076943)

MOL for NP0076943 (Penarolide sulfate A2)

3D MOL for NP0076943 (Penarolide sulfate A2)

3D SDF for NP0076943 (Penarolide sulfate A2)

3D-SDF for NP0076943 (Penarolide sulfate A2)

PDB for NP0076943 (Penarolide sulfate A2)

3D PDB for NP0076943 (Penarolide sulfate A2)

SMILES for NP0076943 (Penarolide sulfate A2)

INCHI for NP0076943 (Penarolide sulfate A2)

Structure for NP0076943 (Penarolide sulfate A2)

3D Structure for NP0076943 (Penarolide sulfate A2)