NP-MRD: Showing NP-Card for {5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium (NP0327037)

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Record Information

Version

2.0

Created at

2022-09-12 09:13:12 UTC

Updated at

2022-09-12 09:13:12 UTC

NP-MRD ID

NP0327037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium

Description

{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on {5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211132D          

 50 50  0  0  0  0            999 V2000
   11.9437   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.3103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -5.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -3.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -3.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 36 43  2  0  0  0  0
 27 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  1  44   1
M  END

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
   -4.4822   -5.0646   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -4.3057   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -3.0928   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -2.8404   -2.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -2.0927   -0.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723   -1.7673   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0041   -0.4084   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5969    1.9320   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522    2.5002   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4023    2.7990    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6834    4.0098    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5592    5.1876    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1306    4.2225    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -1.3638    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.6019   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -2.9658   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -3.2479   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9828   -2.3984    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -2.4370    1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.5945   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.7591    0.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5414    0.7147    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.0787    0.2613 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5170   -2.3758    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -3.1888   -0.6987 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0283   -4.6510   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -2.7464   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -2.7933   -0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4343    0.5744    2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610    1.6693    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9105    3.0363   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1865    5.7080   -1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    4.3910   -3.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680    4.8225   -1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    0.9602    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -3.2581   -1.7464 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6992   -4.1119   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -2.0136   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -3.9198   -2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7891    0.8816   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 23  1  0
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 20 19  1  0
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 17 16  1  0
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  8 10  1  0
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 24 80  1  0
 24 81  1  0
 23 78  1  1
 19 77  1  1
 18 75  1  0
 18 76  1  0
 17 73  1  0
 17 74  1  0
 16 71  1  0
 16 72  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
  4 52  1  0
  4 53  1  0
  2  1  1  0
 49 91  1  0
 49 92  1  0
 49 93  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 25 82  1  6
 30 83  1  0
 32 84  1  0
 33 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 46 89  1  0
 47 90  1  0
M  CHG  1  48   1
M  END


  Mrv1652309122211132D          

 50 50  0  0  0  0            999 V2000
   11.9437   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.3103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -5.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -3.3748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -3.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 36 43  2  0  0  0  0
 27 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  CHG  1  44   1
M  END
> <DATABASE_ID>
NP0327037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(=O)C(CCCN(CC=C(C)CCC=C(C)C)C(N)=N)[N+](C)(C)C)C(OS(O)(=O)=O)C1=CC=C(OS(O)(=O)=O)C(COS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N4O14S3/c1-20(2)10-8-11-21(3)15-17-32(29(30)31)16-9-12-25(33(5,6)7)28(34)45-22(4)27(47-50(41,42)43)23-13-14-26(46-49(38,39)40)24(18-23)19-44-48(35,36)37/h10,13-15,18,22,25,27H,8-9,11-12,16-17,19H2,1-7H3,(H5-,30,31,35,36,37,38,39,40,41,42,43)/p+1

> <INCHI_KEY>
BHXZESJHQKTKGS-UHFFFAOYSA-O

> <FORMULA>
C29H49N4O14S3

> <MOLECULAR_WEIGHT>
773.9

> <EXACT_MASS>
773.240192216

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
77.15977497569531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium

> <JCHEM_LOGP>
-1.2231528042481485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-2.319182059754522

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8705699730539136

> <JCHEM_PKA_STRONGEST_BASIC>
11.95709179786099

> <JCHEM_POLAR_SURFACE_AREA>
270.2099999999999

> <JCHEM_REFRACTIVITY>
206.65669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      22.295  -1.061   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.783  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.775  -1.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.279   0.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.766   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.262   2.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.750   2.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.246   4.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.742   1.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.230   1.849   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.221   0.685   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.709   0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.701  -0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.189   0.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.181  -1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.685  -2.516   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.197  -2.807   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.677  -3.680   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.181  -5.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.693  -5.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.172  -6.300   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.677  -7.755   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       9.189  -8.046   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       8.898  -9.558   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.480  -6.534   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.701  -8.337   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.660  -6.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.652  -7.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.140  -6.882   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.636  -5.427   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.123  -5.135   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0       0.115  -6.300   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       1.279  -7.308   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.893  -7.464   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.049  -5.291   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.644  -4.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.140  -2.807   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.148  -1.643   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       3.644  -0.188   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0       2.189  -0.692   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.140   1.267   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.099   0.316   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.156  -4.553   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+1
HETATM   45  C   UNK     0       5.156  -0.479   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.377  -2.282   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.959   0.742   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.726  -0.770   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      12.717  -1.934   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.238  -1.061   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   27                                                       
CONECT   44   15   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   11   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Value	Source
{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulphooxy)-1-[4-(sulphooxy)-3-[(sulphooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium	Generator

Chemical Formula

C₂₉H₄₉N₄O₁₄S₃

Average Mass

773.9000 Da

Monoisotopic Mass

773.24019 Da

IUPAC Name

{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium

Traditional Name

{5-[N-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C(CCCN(CC=C(C)CCC=C(C)C)C(N)=N)[N+](C)(C)C)C(OS(O)(=O)=O)C1=CC=C(OS(O)(=O)=O)C(COS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C29H48N4O14S3/c1-20(2)10-8-11-21(3)15-17-32(29(30)31)16-9-12-25(33(5,6)7)28(34)45-22(4)27(47-50(41,42)43)23-13-14-26(46-49(38,39)40)24(18-23)19-44-48(35,36)37/h10,13-15,18,22,25,27H,8-9,11-12,16-17,19H2,1-7H3,(H5-,30,31,35,36,37,38,39,40,41,42,43)/p+1

InChI Key

BHXZESJHQKTKGS-UHFFFAOYSA-O

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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Alpha-amino acid ester
Phenylsulfate
Arylsulfate
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenylpropane
Phenoxy compound
Fatty acid ester
Fatty acyl
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Tetraalkylammonium salt
Quaternary ammonium salt
Organic sulfuric acid or derivatives
Guanidine
Carboxylic acid ester
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.2	ChemAxon
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	11.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	270.21 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	206.66 m³·mol⁻¹	ChemAxon
Polarizability	77.16 Å³	ChemAxon
Number of Rings	1	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

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

163187843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium (NP0327037)

MOL for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

3D MOL for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

3D SDF for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

3D-SDF for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

PDB for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

3D PDB for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

SMILES for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

INCHI for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

Structure for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)

3D Structure for NP0327037 ({5-[n-(3,7-dimethylocta-2,6-dien-1-yl)carbamimidamido]-1-oxo-1-{[1-(sulfooxy)-1-[4-(sulfooxy)-3-[(sulfooxy)methyl]phenyl]propan-2-yl]oxy}pentan-2-yl}trimethylazanium)