NP-MRD: Showing NP-Card for Neofolitispate 1 (NP0070178)

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Record Information

Version

2.0

Created at

2022-04-28 15:27:06 UTC

Updated at

2022-04-28 15:27:06 UTC

NP-MRD ID

NP0070178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neofolitispate 1

Description

Methyl 17-{[(1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-en-5'-yl]carbonyloxy}heptadecanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Neofolitispate 1 is found in Neofolitispa dianchora. Based on a literature review very few articles have been published on methyl 17-{[(1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-en-5'-yl]carbonyloxy}heptadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217272D          

 49 53  0  0  1  0            999 V2000
   -5.6845    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7439    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4262    2.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    2.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7024    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    3.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6710    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2693    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 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
  6 38  1  0  0  0  0
 37 39  1  1  0  0  0
  4 40  1  0  0  0  0
 41 40  1  6  0  0  0
  1 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 43 48  1  1  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
  -11.4889    1.9970   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9114    0.6195   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8397    0.4219    0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4769    0.6495    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0297    0.2761    2.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -0.4563    2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4392   -1.5513    2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337   -1.0870    0.6405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4992   -2.2744   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157   -1.8882   -1.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7408   -2.9825   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -2.3155   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -0.8636   -1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6472    0.1465   -1.6215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2651   -0.3913   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -1.6209   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.3383   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -0.2130   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.1798   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.7637   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -0.7712   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -1.4440   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -2.2577   -1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -2.9071   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880   -1.9087   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466   -2.5791   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -3.4806   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -2.7923    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4368   -1.7272    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3815   -0.9738    2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782    0.0554    2.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3889    1.0640    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5434    2.0604    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4949    3.0657    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881    3.0345   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4516    4.0552    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4653    5.0503   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    1.1138   -0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8613    1.1678    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.1581    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    3.4836    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    3.2882   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7083    4.6233   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    2.4255   -1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1637    0.9961    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    0.1360   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2760    0.0757    0.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -0.7934   -1.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3290   -0.8421   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3452    2.5835   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5835    1.9958   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9706    2.5445    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7301   -0.1026   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4621    0.4812   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0571    1.1654   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4268    1.1897    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565    0.5484    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9279    0.2204    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9765   -0.9638    3.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2287   -2.3053    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835   -2.0023    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3291   -2.9531   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -2.8592    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4487   -1.6640   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -3.8416   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483   -3.3362   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -2.7836   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -2.5830   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.8015   -2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.7739   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.6819   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    0.6364   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -1.9947   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.6414    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.4216    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -2.4038   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.0455   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.1550    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -2.0351    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -0.6162   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -1.6393   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -3.0701   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -3.4801   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -3.6241   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766   -1.2985   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -1.2251   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -3.2233   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173   -1.8093   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110   -3.9370   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -4.3213   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -3.5331    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -2.3989    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4149   -2.2397    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727   -0.9785    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -0.4918    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -1.6427    3.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311   -0.5052    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5069    0.5873    3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4280    1.5819    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044    0.6068    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.6072    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5056    1.5244    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629    6.0025   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8419    4.6909   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034    5.2621   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.5913    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.2115    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    2.1996    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    1.6943    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860    4.1221    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    4.0064    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    2.9058    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    5.0664   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    5.2842   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    4.3946   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5911    0.8575    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 49  1  0
  8 49  1  6
  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
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 38 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 47  8  1  0
 48 10  1  0
 48 13  1  0
 38 44  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  6
  9 62  1  0
  9 63  1  0
 10 64  1  6
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 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  6
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 18 71  1  0
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 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
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 24 83  1  0
 24 84  1  0
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 26 87  1  0
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 27 89  1  0
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 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 37103  1  0
 37104  1  0
 37105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  1
 43113  1  0
 43114  1  0
 43115  1  0
 47116  1  0
  7 60  1  0
  7 61  1  0
  6 58  1  0
  6 59  1  0
  5 57  1  0
  4 56  1  0
M  END


  Mrv1652304282217272D          

 49 53  0  0  1  0            999 V2000
   -5.6845    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7439    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    3.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4262    2.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479    2.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7024    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    3.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6710    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2693    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 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
  6 38  1  0  0  0  0
 37 39  1  1  0  0  0
  4 40  1  0  0  0  0
 41 40  1  6  0  0  0
  1 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 43 48  1  1  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1O[C@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCCC(=O)OC)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N3O6/c1-4-33-23-18-19-27-39(49-33)30-32-25-26-34-36(40(28-21-22-31(2)48-40)42-38(41-39)43(32)34)37(45)47-29-20-16-14-12-10-8-6-5-7-9-11-13-15-17-24-35(44)46-3/h18,23,31-34,36H,4-17,19-22,24-30H2,1-3H3,(H,41,42)/t31-,32+,33+,34-,36-,39+,40-/m1/s1

> <INCHI_KEY>
GHEDSWXRAIDICK-ZOWJDWBHSA-N

> <FORMULA>
C40H67N3O6

> <MOLECULAR_WEIGHT>
685.991

> <EXACT_MASS>
685.502986889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.96658285300892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 17-{[(1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}heptadecanoate

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
9.862743248333334

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.891156963037863

> <JCHEM_POLAR_SURFACE_AREA>
98.69000000000001

> <JCHEM_REFRACTIVITY>
193.5182

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-{[(1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -10.611   4.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.147   3.590   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -8.322   6.126   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.989   2.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.520   2.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -9.787   6.602   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -10.931   5.572   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.996   4.459   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.529   4.597   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.378   5.882   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.902   7.347   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.460   7.888   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.138   7.098   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.319   3.275   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.569   1.930   0.000  0.00  0.00           C+0
CONECT    1    2   41                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34   38                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37    6                                                       
CONECT   39   37                                                            
CONECT   40    4   41                                                       
CONECT   41   40    1   42   47                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   41                                                       
CONECT   48   43   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 17-{[(1's,2R,4'r,5's,6R,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0,]dodecane-10',2''-oxepin]-8'-en-5'-yl]carbonyloxy}heptadecanoic acid	Generator

Chemical Formula

C₄₀H₆₇N₃O₆

Average Mass

685.9910 Da

Monoisotopic Mass

685.50299 Da

IUPAC Name

methyl 17-{[(1'S,2R,4'R,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-7'-en-5'-yl]carbonyloxy}heptadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1O[C@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCCC(=O)OC)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)CCC=C1

InChI Identifier

InChI=1S/C40H67N3O6/c1-4-33-23-18-19-27-39(49-33)30-32-25-26-34-36(40(28-21-22-31(2)48-40)42-38(41-39)43(32)34)37(45)47-29-20-16-14-12-10-8-6-5-7-9-11-13-15-17-24-35(44)46-3/h18,23,31-34,36H,4-17,19-22,24-30H2,1-3H3,(H,41,42)/t31-,32+,33+,34-,36-,39+,40-/m1/s1

InChI Key

GHEDSWXRAIDICK-ZOWJDWBHSA-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
Neofolitispa dianchora	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Oxane
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
Dicarboxylic acid or derivatives
1,3-diazinane
Methyl ester
Pyrrolidine
Guanidine
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	7.46	ALOGPS
logP	9.86	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.69 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	193.52 m³·mol⁻¹	ChemAxon
Polarizability	83.97 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neofolitispate 1 (NP0070178)

MOL for NP0070178 (Neofolitispate 1)

3D MOL for NP0070178 (Neofolitispate 1)

3D SDF for NP0070178 (Neofolitispate 1)

3D-SDF for NP0070178 (Neofolitispate 1)

PDB for NP0070178 (Neofolitispate 1)

3D PDB for NP0070178 (Neofolitispate 1)

SMILES for NP0070178 (Neofolitispate 1)

INCHI for NP0070178 (Neofolitispate 1)

Structure for NP0070178 (Neofolitispate 1)

3D Structure for NP0070178 (Neofolitispate 1)