NP-MRD: Showing NP-Card for n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide (NP0144509)

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Record Information

Version

1.0

Created at

2022-09-01 23:30:21 UTC

Updated at

2022-09-01 23:30:21 UTC

NP-MRD ID

NP0144509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide

Description

SCHEMBL20203778 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. n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide is found in Aspergillus fumigatus and Colletotrichum gloeosporioides. Based on a literature review very few articles have been published on SCHEMBL20203778.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201302D          

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M  END

     RDKit          3D

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 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 44 93  1  0
 46 94  1  0
 46 95  1  0
 46 96  1  0
 50 97  1  0
M  END


  Mrv1652309022201302D          

 50 50  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 27  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 39  1  4  0  0  0
 48 49  2  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N(O)CCCC1N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H47N9O13/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46)

> <INCHI_KEY>
JXJRJDNSPWNZOK-UHFFFAOYSA-N

> <FORMULA>
C28H47N9O13

> <MOLECULAR_WEIGHT>
717.734

> <EXACT_MASS>
717.329332609

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1469641920487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-2.7683411063333323

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.294820190311811

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.81774768075165

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680503513191408

> <JCHEM_POLAR_SURFACE_AREA>
337.39000000000004

> <JCHEM_REFRACTIVITY>
171.22930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.334  13.090   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   8.470   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   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   39   49                                                       
CONECT   49   48    9   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₇N₉O₁₃

Average Mass

717.7340 Da

Monoisotopic Mass

717.32933 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CCCC1N=C(O)CN=C(O)C(CO)N=C(O)CN=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C1O

InChI Identifier

InChI=1S/C28H47N9O13/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46)

InChI Key

JXJRJDNSPWNZOK-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
Aspergillus fumigatus	LOTUS Database	35616633
Colletotrichum gloeosporioides	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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Acetohydroxamic acid
Acetamide
Carboxamide group
Hydroxamic acid
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-0.18	ALOGPS
logS	-4	ALOGPS

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

4883365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6323311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide (NP0144509)

MOL for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D MOL for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D SDF for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D-SDF for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

PDB for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D PDB for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

SMILES for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

INCHI for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

Structure for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D Structure for NP0144509 (n-(3-{3,6,9,12,15,18-hexahydroxy-14,17-bis[3-(n-hydroxyacetamido)propyl]-8-(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)