NP-MRD: Showing NP-Card for 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid (NP0239265)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:49:41 UTC

Updated at

2022-09-06 22:49:41 UTC

NP-MRD ID

NP0239265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid

Description

2-({2-[(2-Amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1H-pyrazol-3-yl)oxy]-4-oxobutanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid is found in Burkholderia glumae. 2-({2-[(2-Amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1H-pyrazol-3-yl)oxy]-4-oxobutanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520112D          

 28 28  0  0  0  0            999 V2000
    3.8583   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -6.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -5.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -3.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -6.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -6.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4711   -4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6426   -4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -5.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436   -5.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -6.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -6.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -6.5142    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.8246    0.1067    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412   -1.2078    1.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1845   -1.6655    3.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.1724    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -2.9358    2.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -2.1502    0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -2.1278   -0.6982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8272   -1.9396   -1.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.6408   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -0.4570   -2.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.9272   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.1022   -0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.0849   -1.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1227   -1.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1631   -0.2437   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    0.8587   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.9395   -0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.7239    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    1.8085    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    1.9368    0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    3.1128    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    3.7978    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    4.9327    1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.9896    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    3.2710    2.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.3486   -2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.4661   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4027   -3.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215    0.9194    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    0.2678    3.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    0.1009    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -1.1866    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -1.5462    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -2.6647    2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -3.1509    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -3.0271   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.8886   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -2.7724   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    0.2562   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -0.5865   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -0.0485   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -1.9486   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    0.9657   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -0.5336    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964   -1.1754   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    1.2029   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    3.4096    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    2.6339    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.3372   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 14 26  1  0
 26 28  1  0
 26 27  2  0
 20 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 25 48  1  0
 21 47  1  0
 20 46  1  0
 28 49  1  0
M  END


  Mrv1533004171520112D          

 28 28  0  0  0  0            999 V2000
    3.8583   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -6.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -5.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -3.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -6.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -6.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4711   -4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6426   -4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -5.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436   -5.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -6.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -6.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -6.5142    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N)C(=O)NC(CCO)C(=O)NC(CC(=O)OC1=C(O)C(=O)NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N5O9/c1-5(15)10(23)16-6(2-3-20)11(24)17-7(14(26)27)4-8(21)28-13-9(22)12(25)18-19-13/h5-7,20,22H,2-4,15H2,1H3,(H,16,23)(H,17,24)(H,26,27)(H2,18,19,25)

> <INCHI_KEY>
OSMOXHWFOQKIKE-UHFFFAOYSA-N

> <FORMULA>
C14H21N5O9

> <MOLECULAR_WEIGHT>
403.348

> <EXACT_MASS>
403.133927276

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.911065512851195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-aminopropanamido)-4-hydroxybutanamido]-4-[(4-hydroxy-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)oxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-6.1911688383372185

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.003177132075364

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.118662539153484

> <JCHEM_PKA_STRONGEST_BASIC>
8.087069547643505

> <JCHEM_POLAR_SURFACE_AREA>
229.40999999999997

> <JCHEM_REFRACTIVITY>
108.93189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-aminopropanamido)-4-hydroxybutanamido]-4-[(4-hydroxy-5-oxo-1,2-dihydropyrazol-3-yl)oxy]-4-oxobutanoic 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       7.202  -9.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.536  -9.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.536 -11.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.869  -9.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.869  -7.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.203  -9.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.537  -9.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.537  -7.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.203  -6.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.203  -5.230   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.870  -9.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.870 -11.390   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      15.204  -9.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.538  -9.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.872  -9.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.205  -9.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.205 -11.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.539  -9.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.873  -9.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.279  -9.223   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.600  -7.717   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.310 -10.368   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.841 -10.207   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      23.540 -11.702   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      22.034 -11.381   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      16.538 -11.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.872 -12.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.204 -12.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1H-pyrazol-3-yl)oxy]-4-oxobutanoate	Generator

Chemical Formula

C₁₄H₂₁N₅O₉

Average Mass

403.3480 Da

Monoisotopic Mass

403.13393 Da

IUPAC Name

2-[2-(2-aminopropanamido)-4-hydroxybutanamido]-4-[(4-hydroxy-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)oxy]-4-oxobutanoic acid

Traditional Name

2-[2-(2-aminopropanamido)-4-hydroxybutanamido]-4-[(4-hydroxy-5-oxo-1,2-dihydropyrazol-3-yl)oxy]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC(CCO)C(=O)NC(CC(=O)OC1=C(O)C(=O)NN1)C(O)=O

InChI Identifier

InChI=1S/C14H21N5O9/c1-5(15)10(23)16-6(2-3-20)11(24)17-7(14(26)27)4-8(21)28-13-9(22)12(25)18-19-13/h5-7,20,22H,2-4,15H2,1H3,(H,16,23)(H,17,24)(H,26,27)(H2,18,19,25)

InChI Key

OSMOXHWFOQKIKE-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
Burkholderia glumae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Azole
Heteroaromatic compound
Pyrazole
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid
Azacycle
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Alcohol
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.7	ALOGPS
logP	-6.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	229.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	108.93 m³·mol⁻¹	ChemAxon
Polarizability	36.91 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 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid (NP0239265)

MOL for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

3D MOL for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

3D SDF for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

3D-SDF for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

PDB for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

3D PDB for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

SMILES for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

INCHI for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

Structure for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)

3D Structure for NP0239265 (2-({2-[(2-amino-1-hydroxypropylidene)amino]-1,4-dihydroxybutylidene}amino)-4-[(4,5-dihydroxy-1h-pyrazol-3-yl)oxy]-4-oxobutanoic acid)