NP-MRD: Showing NP-Card for (2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid (NP0269515)

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Record Information

Version

2.0

Created at

2022-09-08 15:02:00 UTC

Updated at

2022-09-08 15:02:00 UTC

NP-MRD ID

NP0269515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid

Description

(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic 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. (2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid is found in Streptomyces plumbeus. Based on a literature review very few articles have been published on (2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217022D          

 25 24  0  0  1  0            999 V2000
    0.1401    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8546   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.4270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.1895    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 46 45  0  0  0  0  0  0  0  0999 V2000
   -2.3274   -3.8027   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -3.5639   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -2.7220    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -2.4301    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -2.0405    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.5678    0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3965   -0.3547   -0.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    0.3238   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.1511   -2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    1.2897   -0.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0659    2.6905   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    1.3082    1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    0.3171    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    1.7355    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0565    0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -1.0444    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9514   -0.7938    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.2928   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -0.0003    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    1.7777   -0.1694 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4398    2.0360   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.1834    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    2.5863    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -1.4554   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.7945   -2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -2.5331   -1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -3.0851    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -2.2969    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.4010   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -0.2963    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.9429   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720    1.0194   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767    3.4577   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.8261   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    2.7302   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    0.8010    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    2.2841    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.1486    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.9715    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.0258    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.0737   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -0.6013   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.3111    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    1.5721    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    3.5475    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.3267   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 23  1  0
 20 21  2  0
 16 24  1  0
 24 26  1  0
 24 25  2  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 10 32  1  1
 12 36  1  0
 12 37  1  0
  9 31  1  0
  6 30  1  1
  5 28  1  0
  5 29  1  0
  4 27  1  0
  2  1  1  0
 14 38  1  0
 16 39  1  1
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END


  Mrv1652309082217022D          

 25 24  0  0  1  0            999 V2000
    0.1401    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8546   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    4.4270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.1895    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)C(O)=N[C@@H](CC(O)=N)C(O)=N[C@H](\C=C\CP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N4O8P/c1-6(13)10(18)16-8(5-9(14)17)11(19)15-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)(H2,22,23,24)/b3-2+/t6-,7+,8-/m0/s1

> <INCHI_KEY>
DDLKXVROBQHLLI-MFJXDXPJSA-N

> <FORMULA>
C12H21N4O8P

> <MOLECULAR_WEIGHT>
380.294

> <EXACT_MASS>
380.10970065

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.57247365953532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid

> <JCHEM_LOGP>
-7.764180873244019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.730425834624449

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8340839121080323

> <JCHEM_PKA_STRONGEST_BASIC>
13.069322268483003

> <JCHEM_POLAR_SURFACE_AREA>
230.10999999999999

> <JCHEM_REFRACTIVITY>
95.83249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.262   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595   1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.595  -0.206   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.929   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.929   3.644   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.263   1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.596   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.264   3.644   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       9.597   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.596   3.644   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.263   4.414   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.930   4.414   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.930   5.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596   6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.596   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.263   9.034   0.000  0.00  0.00           C+0
HETATM   19  P   UNK     0       2.929   8.264   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       1.595   7.494   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.159   9.597   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.699   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.264   6.724   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.264   8.264   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.597   5.954   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   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

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Synonyms

Value	Source
(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoate	Generator

Chemical Formula

C₁₂H₂₁N₄O₈P

Average Mass

380.2940 Da

Monoisotopic Mass

380.10970 Da

IUPAC Name

(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid

Traditional Name

(2R,3E)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](N)C(O)=N[C@@H](CC(O)=N)C(O)=N[C@H](\C=C\CP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H21N4O8P/c1-6(13)10(18)16-8(5-9(14)17)11(19)15-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)(H2,22,23,24)/b3-2+/t6-,7+,8-/m0/s1

InChI Key

DDLKXVROBQHLLI-MFJXDXPJSA-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
Streptomyces plumbeus	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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Organophosphonic acid
Organophosphonic acid derivative
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
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	-7.8	ChemAxon
pKa (Strongest Acidic)	-0.83	ChemAxon
pKa (Strongest Basic)	13.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.83 m³·mol⁻¹	ChemAxon
Polarizability	33.57 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

162859722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid (NP0269515)

MOL for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

3D MOL for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

3D SDF for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

3D-SDF for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

PDB for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

3D PDB for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

SMILES for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

INCHI for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

Structure for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)

3D Structure for NP0269515 ((2r,3e)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-5-phosphonopent-3-enoic acid)