NP-MRD: Showing NP-Card for 6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid (NP0237128)

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Record Information

Version

2.0

Created at

2022-09-06 20:11:09 UTC

Updated at

2022-09-06 20:11:09 UTC

NP-MRD ID

NP0237128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid

Description

6-Amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid is found in Phytolacca americana. 6-Amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520452D          

 42 41  0  0  0  0            999 V2000
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    5.9072    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

 82 81  0  0  0  0  0  0  0  0999 V2000
    6.1943   -2.1086   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -1.8816    0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0176   -0.8464    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283   -1.0239    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268   -2.1527    1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    0.1401    1.7132 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3334    1.3250    1.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    0.0480    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    1.1470    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.3175    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    1.9098    2.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.4209    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -0.5222    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.7855    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -1.2648    0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1068   -2.2325    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.8299   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -3.6972   -1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -2.4394   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.1058   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.3450   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.5283   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    1.6286   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    2.0991   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    3.0874   -1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    1.5619   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    2.1405   -0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3835    1.0764   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741   -0.0922   -0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.3465   -1.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996    0.4844   -1.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7357   -0.8185   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -0.6560    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537    0.0700    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5247   -0.6753    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5893   -2.0220    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904    0.2066   -3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832    0.7300   -3.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665   -0.6343   -3.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    2.6745    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1593    3.1556    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.5856    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -2.2696   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566   -1.2884   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -3.0758   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -2.8280    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    0.1628    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627    0.1733    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    2.1704    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    1.2982    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8473   -0.9576    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508    0.1194   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1410    2.0047    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4807    0.7596   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.5235   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.7815    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -3.0781    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.7351    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -3.1358   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    0.1960    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    2.4624   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.3520   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.7825    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.9988   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052    2.3803   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738    1.0264   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5877   -1.3485   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -1.4106   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269   -1.7031    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -0.2578    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994    0.0308    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365    1.1240    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4700   -0.7383   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4844   -0.1603    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3127   -2.0089    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9136   -2.6260    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -1.6541   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    3.4560    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    2.2843    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    3.8207    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320    3.7266    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.8537    2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 42  1  0
 40 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 15  1  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 12  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 39  1  0
 37 38  2  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 40 78  1  1
 42 82  1  0
 27 64  1  6
 26 63  1  0
 23 61  1  0
 23 62  1  0
 22 60  1  0
 15 56  1  1
 16 57  1  0
 16 58  1  0
 19 59  1  0
 14 55  1  0
  2 46  1  1
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 47  1  0
  6 48  1  1
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 30 65  1  0
 31 66  1  1
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 39 77  1  0
M  END


  Mrv1533004161520452D          

 42 41  0  0  0  0            999 V2000
   20.9487    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    5.9072    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237128

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N8O11/c1-10(28-20(38)12(25)7-15(26)33)19(37)30-14(8-17(35)36)21(39)27-9-16(34)31-18(11(2)32)22(40)29-13(23(41)42)5-3-4-6-24/h10-14,18,32H,3-9,24-25H2,1-2H3,(H2,26,33)(H,27,39)(H,28,38)(H,29,40)(H,30,37)(H,31,34)(H,35,36)(H,41,42)

> <INCHI_KEY>
ZCNYWXQQIZLTIM-UHFFFAOYSA-N

> <FORMULA>
C23H40N8O11

> <MOLECULAR_WEIGHT>
604.618

> <EXACT_MASS>
604.28165414

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.35994112399352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)propanamido]-3-carboxypropanamido}acetamido)-3-hydroxybutanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-11.19047255490911

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.822277317289934

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.219118728103449

> <JCHEM_PKA_STRONGEST_BASIC>
10.186488636859858

> <JCHEM_POLAR_SURFACE_AREA>
335.46

> <JCHEM_REFRACTIVITY>
139.6581

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)propanamido]-3-carboxypropanamido}acetamido)-3-hydroxybutanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      39.104  16.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.438  15.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      41.772  16.417   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      39.104  13.337   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      37.770  15.647   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      35.103  14.107   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      33.769  11.797   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.769  16.417   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.769  17.957   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.103  15.647   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      31.102  13.337   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.768  15.647   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.435  11.797   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      27.101  14.107   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.767  11.797   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      24.434  15.647   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      21.766  15.647   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      43.105  14.107   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      51.107  14.107   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      44.439  11.797   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      45.773  11.027   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      43.105  11.027   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    4   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Value	Source
6-Amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoate	Generator

Chemical Formula

C₂₃H₄₀N₈O₁₁

Average Mass

604.6180 Da

Monoisotopic Mass

604.28165 Da

IUPAC Name

6-amino-2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)propanamido]-3-carboxypropanamido}acetamido)-3-hydroxybutanamido]hexanoic acid

Traditional Name

6-amino-2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)propanamido]-3-carboxypropanamido}acetamido)-3-hydroxybutanamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C23H40N8O11/c1-10(28-20(38)12(25)7-15(26)33)19(37)30-14(8-17(35)36)21(39)27-9-16(34)31-18(11(2)32)22(40)29-13(23(41)42)5-3-4-6-24/h10-14,18,32H,3-9,24-25H2,1-2H3,(H2,26,33)(H,27,39)(H,28,38)(H,29,40)(H,30,37)(H,31,34)(H,35,36)(H,41,42)

InChI Key

ZCNYWXQQIZLTIM-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Amino acid or derivatives
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Amine
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-3.4	ALOGPS
logP	-11	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	335.46 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	139.66 m³·mol⁻¹	ChemAxon
Polarizability	60.36 Å³	ChemAxon
Number of Rings	0	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-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid (NP0237128)

MOL for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

3D MOL for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

3D SDF for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

3D-SDF for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

PDB for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

3D PDB for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

SMILES for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

INCHI for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

Structure for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)

3D Structure for NP0237128 (6-amino-2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxypropylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxyethylidene]amino}-1,3-dihydroxybutylidene)amino]hexanoic acid)