NP-MRD: Showing NP-Card for 3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid (NP0258623)

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Record Information

Version

2.0

Created at

2022-09-08 00:10:18 UTC

Updated at

2022-09-08 00:10:19 UTC

NP-MRD ID

NP0258623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

Description

Desferrioxamine D1 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 D1 is considered to be a fatty amide. 3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid is found in Streptomyces albidoflavus. Based on a literature review very few articles have been published on desferrioxamine D1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202102D          

 42 41  0  0  0  0            999 V2000
   -6.4815   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   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
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    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 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
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
   13.1365   -3.0868   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3981   -0.4609   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8733    0.8045   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    1.8286   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    2.4707   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722    1.5884    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    0.8870   -0.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.7447   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4312    1.2910    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    1.0240    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3823    1.3005   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7386   -1.2580   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9182   -0.6649    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4183   -1.9927    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7293   -1.9066   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9307    0.6922   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3459    1.6556   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
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M  END


  Mrv1652309082202102D          

 42 41  0  0  0  0            999 V2000
   -6.4815   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0526   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6237   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4802   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   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
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 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
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258623

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)

> <INCHI_KEY>
IEYBTYRDMTXDKO-UHFFFAOYSA-N

> <FORMULA>
C27H50N6O9

> <MOLECULAR_WEIGHT>
602.73

> <EXACT_MASS>
602.363927214

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.83948236534535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

> <JCHEM_LOGP>
-1.4295113751757795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.668547310219827

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.000331998857754

> <JCHEM_PKA_STRONGEST_BASIC>
6.872313446686372

> <JCHEM_POLAR_SURFACE_AREA>
219.39000000000001

> <JCHEM_REFRACTIVITY>
155.95969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic 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     -12.099  -5.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.765  -6.215   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.765  -7.755   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -9.432  -5.445   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -9.432  -3.905   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.098  -6.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.764  -5.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.430  -6.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.097  -5.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.763  -6.215   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.429  -5.445   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.096  -6.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.096  -7.755   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.238  -5.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.238  -3.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.572  -3.135   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.572  -1.595   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       3.905  -3.905   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       3.905  -5.445   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.239  -3.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.239  -1.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.573  -0.825   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.573   0.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.906   1.485   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.906   3.025   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.574   3.025   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      13.241   6.105   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.577   3.795   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                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₅₀N₆O₉

Average Mass

602.7300 Da

Monoisotopic Mass

602.36393 Da

IUPAC Name

3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

Traditional Name

3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)

InChI Key

IEYBTYRDMTXDKO-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

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
Acetamide
Acetohydroxamic acid
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic desferrioxamine (CHEBI:50456 )

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	-1.4	ChemAxon
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	6.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	219.39 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	155.96 m³·mol⁻¹	ChemAxon
Polarizability	67.84 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

8184341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10008761

PDB ID

Not Available

ChEBI ID

50456

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid (NP0258623)

MOL for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D MOL for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D SDF for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D-SDF for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

PDB for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D PDB for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

SMILES for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

INCHI for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

Structure for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)

3D Structure for NP0258623 (3-[hydroxy({5-[(1-hydroxyethylidene)amino]pentyl})carbamoyl]-n-[5-(n-hydroxy-3-{[5-(n-hydroxyacetamido)pentyl]-c-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid)