NP-MRD: Showing NP-Card for 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid (NP0278532)

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Record Information

Version

2.0

Created at

2022-09-09 03:35:34 UTC

Updated at

2022-09-09 03:35:34 UTC

NP-MRD ID

NP0278532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid

Description

2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid is found in Dickeya chrysanthemi. 2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502352D          

 26 26  0  0  0  0            999 V2000
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    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
  3  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.4404    3.2644   -2.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    1.9684   -3.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    1.3478   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    1.1626   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.5525   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.2770    0.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4261   -0.3234   -0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.2736    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.3392    1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.2964    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -1.4811   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.0366   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -1.3932   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -0.2222    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    0.4079    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    0.3209    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    1.4783    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -0.6595    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.8118    1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.4081    1.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3885    2.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0331   -1.6403    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -2.5695    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.8454    3.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    0.2926    4.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -1.6373    4.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    3.6058   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.9363   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.1275   -4.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.3106   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.0404   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.3776   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    2.1734   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.5270   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.2704   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.4248   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    1.2278    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -1.1956   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -1.9866   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -2.9419   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -1.8136   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719    1.2722    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    2.1136    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.4977    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.3312    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -1.9618    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778   -0.6735    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -2.5023    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -2.6209    4.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 26  1  0
 24 25  2  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
M  END


  Mrv1533004261502352D          

 26 26  0  0  0  0            999 V2000
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    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
  3  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)

> <INCHI_KEY>
NNTXFOAPABMVEG-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O7

> <MOLECULAR_WEIGHT>
369.374

> <EXACT_MASS>
369.153600093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84183884642158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.843174491800064

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.29618036211801

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.95142063868102

> <JCHEM_PKA_STRONGEST_BASIC>
10.199455915674855

> <JCHEM_POLAR_SURFACE_AREA>
182.20999999999998

> <JCHEM_REFRACTIVITY>
90.72669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.002 -15.400   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-[(6-Amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoate	Generator

Chemical Formula

C₁₆H₂₃N₃O₇

Average Mass

369.3740 Da

Monoisotopic Mass

369.15360 Da

IUPAC Name

2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoic acid

Traditional Name

2-{6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)C1=CC=CC(O)=C1O)C(=O)NC(CO)C(O)=O

InChI Identifier

InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)

InChI Key

NNTXFOAPABMVEG-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
Dickeya chrysanthemi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Hippuric acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Salicylamide
Salicylic acid or derivatives
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Benzenoid
Fatty acyl
N-acyl-amine
Hydroxy acid
Monocyclic benzene moiety
Fatty amide
Vinylogous acid
Quaternary ammonium salt
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen 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	-2	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.73 m³·mol⁻¹	ChemAxon
Polarizability	36.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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

46926322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid (NP0278532)

MOL for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

3D MOL for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

3D SDF for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

3D-SDF for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

PDB for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

3D PDB for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

SMILES for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

INCHI for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

Structure for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)

3D Structure for NP0278532 (2-[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-3-hydroxypropanoic acid)