NP-MRD: Showing NP-Card for 3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid (NP0196914)

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Record Information

Version

2.0

Created at

2022-09-04 15:05:21 UTC

Updated at

2022-09-04 15:05:21 UTC

NP-MRD ID

NP0196914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

Description

Desferrioxamine G belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, desferrioxamine g is considered to be a fatty amide. 3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid is found in Streptomyces albidoflavus and Streptomyces coelicolor. Based on a literature review very few articles have been published on desferrioxamine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217052D          

 43 42  0  0  0  0            999 V2000
   -7.9105   10.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    6.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    6.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 93 92  0  0  0  0  0  0  0  0999 V2000
   11.3939    3.4323   -2.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8301    1.3200   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831    0.8014   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   -0.7124   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1575   -1.4609    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2302    1.7500   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 93  1  0
M  END


  Mrv1652309042217052D          

 43 42  0  0  0  0            999 V2000
   -7.9105   10.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7671    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)

> <INCHI_KEY>
MIVGUYBAQIHKPJ-UHFFFAOYSA-N

> <FORMULA>
C27H50N6O10

> <MOLECULAR_WEIGHT>
618.729

> <EXACT_MASS>
618.358841834

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.00526716509468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

> <JCHEM_LOGP>
-3.7648319996495223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.606638861989292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7511728783672953

> <JCHEM_PKA_STRONGEST_BASIC>
10.225132713278228

> <JCHEM_POLAR_SURFACE_AREA>
250.11999999999995

> <JCHEM_REFRACTIVITY>
156.88750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0     -14.766  19.195   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -14.766  17.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.433  16.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.433  15.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.099  14.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.099  13.035   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.765  12.265   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -9.432  13.035   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.765  10.725   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.099   9.955   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.432   9.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.432   8.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.098   7.645   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.764   8.415   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -8.098   6.105   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.764   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.430   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.097   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.763   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.429   5.335   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.096   6.105   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.096   7.645   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.238   5.335   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.238   3.795   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.239   7.645   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       6.573   5.335   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.909   3.795   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₅₀N₆O₁₀

Average Mass

618.7290 Da

Monoisotopic Mass

618.35884 Da

IUPAC Name

3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

Traditional Name

3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)

InChI Key

MIVGUYBAQIHKPJ-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
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces coelicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Fatty acid
Straight chain fatty acid
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Amino acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:50439 )
acyclic desferrioxamine (CHEBI:50439 )
a hydroxamate siderophore (CPD-11956 )

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	-3.8	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	250.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	156.89 m³·mol⁻¹	ChemAxon
Polarizability	67.01 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

9619796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11444934

PDB ID

Not Available

ChEBI ID

50439

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid (NP0196914)

MOL for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

3D MOL for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

3D SDF for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

3D-SDF for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

PDB for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

3D PDB for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

SMILES for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

INCHI for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

Structure for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)

3D Structure for NP0196914 (3-({5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}(hydroxy)carbamoyl)propanoic acid)