NP-MRD: Showing NP-Card for 6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid (NP0204998)

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Record Information

Version

2.0

Created at

2022-09-05 00:48:31 UTC

Updated at

2022-09-05 00:48:31 UTC

NP-MRD ID

NP0204998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid

Description

6-Amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid is found in Phytolacca americana. 6-Amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504112D          

 45 45  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -2.8875    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 N   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
    4.7971   -1.9576   -3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -1.9859   -2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297   -1.0841   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -1.6582   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.6684   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4974   -0.7255    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.6608    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.0798   -0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.6855    0.6637 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0526    2.9581    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.3122    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565    2.3821    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    3.3979    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950    4.4443    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838    4.4577    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    5.4913    2.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    3.4646    3.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    2.4230    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.7318    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.9782    1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -2.5527   -0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -2.5877    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887   -4.0036    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -4.4881    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -3.8979    2.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -4.6736    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -1.8642   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.4610   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -1.5262    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.7638   -0.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6657    0.4638   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.5571    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.5453   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    2.7160   -0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2614    2.8563    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    1.6708    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3494    1.7086    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1899    1.7827   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9926    2.9413   -1.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    3.9171   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    3.8261   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    5.1727   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872   -1.6241   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.8793   -2.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -2.8447   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.8979   -4.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -2.4934   -4.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -2.3735   -4.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.0253   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -0.0333   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.4290   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.1913   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -2.4374   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -0.7225   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2313   -0.9416    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    1.7704    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    3.7006    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.9627   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    0.3526    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8353    3.4432   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    5.2479    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    6.3320    3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    3.4672    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924    1.6281    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2819    1.7883    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2522   -2.8077   -3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 29 78  1  0
 30 79  1  6
 43 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 42 92  1  0
M  END


  Mrv1533004171504112D          

 45 45  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -2.8875    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 N   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N6O7/c1-18(2)15-25(36-28(40)23(34)17-21-10-12-22(39)13-11-21)29(41)37-26(16-19(3)4)30(42)38-27(20(5)6)31(43)35-24(32(44)45)9-7-8-14-33/h10-13,18-20,23-27,39H,7-9,14-17,33-34H2,1-6H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)(H,44,45)

> <INCHI_KEY>
RQCUMDRLAXJWLZ-UHFFFAOYSA-N

> <FORMULA>
C32H54N6O7

> <MOLECULAR_WEIGHT>
634.819

> <EXACT_MASS>
634.405398103

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.47727960998728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)-3-methylbutanamido]hexanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.5349851431517164

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.431859574851439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.645939585781303

> <JCHEM_PKA_STRONGEST_BASIC>
10.280771469195633

> <JCHEM_POLAR_SURFACE_AREA>
225.97

> <JCHEM_REFRACTIVITY>
169.94180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)-3-methylbutanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      22.673  -2.310   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Value	Source
6-Amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoate	Generator

Chemical Formula

C₃₂H₅₄N₆O₇

Average Mass

634.8190 Da

Monoisotopic Mass

634.40540 Da

IUPAC Name

6-amino-2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)-3-methylbutanamido]hexanoic acid

Traditional Name

6-amino-2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-methylpentanamido)-3-methylbutanamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C32H54N6O7/c1-18(2)15-25(36-28(40)23(34)17-21-10-12-22(39)13-11-21)29(41)37-26(16-19(3)4)30(42)38-27(20(5)6)31(43)35-24(32(44)45)9-7-8-14-33/h10-13,18-20,23-27,39H,7-9,14-17,33-34H2,1-6H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)(H,44,45)

InChI Key

RQCUMDRLAXJWLZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phytolacca americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Medium-chain fatty acid
Aralkylamine
Branched fatty acid
Hydroxy fatty acid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Amino acid or derivatives
Amino acid
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Primary amine
Organooxygen compound
Organonitrogen compound
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	-0.4	ALOGPS
logP	-0.53	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	10.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	169.94 m³·mol⁻¹	ChemAxon
Polarizability	69.48 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid (NP0204998)

MOL for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

3D MOL for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

3D SDF for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

3D-SDF for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

PDB for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

3D PDB for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

SMILES for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

INCHI for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

Structure for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)

3D Structure for NP0204998 (6-amino-2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-methylbutylidene]amino}hexanoic acid)