NP-MRD: Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid (NP0312766)

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Record Information

Version

2.0

Created at

2022-09-11 09:49:53 UTC

Updated at

2022-09-11 09:49:53 UTC

NP-MRD ID

NP0312766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid

Description

Anabaenopeptin MM823 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. Based on a literature review very few articles have been published on Anabaenopeptin MM823.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211492D          

 59 61  0  0  1  0            999 V2000
   -5.5734    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8609   -1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -2.2128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -1.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1134   -1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9939   -3.8103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4991   -4.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -3.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0467   -4.7966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7344   -5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -8.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -8.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -9.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -7.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5416   -4.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9067   -4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8609   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.0694    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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  7 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0312766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@H](NC(O)=N[C@@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@@H](N=C1O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N7O11/c1-24(2)34-38(54)43-30(19-16-26-14-17-28(49)18-15-26)39(55)48(4)25(3)35(51)44-32(23-27-11-7-6-8-12-27)36(52)42-22-10-9-13-29(37(53)47-34)45-41(58)46-31(40(56)57)20-21-33(50)59-5/h6-8,11-12,14-15,17-18,24-25,29-32,34,49H,9-10,13,16,19-23H2,1-5H3,(H,42,52)(H,43,54)(H,44,51)(H,47,53)(H,56,57)(H2,45,46,58)/t25-,29+,30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
QMUCUTCRZSDMAY-XIGBBYMNSA-N

> <FORMULA>
C41H57N7O11

> <MOLECULAR_WEIGHT>
823.945

> <EXACT_MASS>
823.411605683

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9991872868485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid

> <JCHEM_LOGP>
2.862709632432435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.216853711299558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.209926182677699

> <JCHEM_PKA_STRONGEST_BASIC>
11.938896815299223

> <JCHEM_POLAR_SURFACE_AREA>
279.11999999999995

> <JCHEM_REFRACTIVITY>
215.27510000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.404   1.204   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.864   1.204   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.094  -0.130   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.864  -1.463   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.554  -0.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.784  -1.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.244  -1.463   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.474  -2.797   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.934  -2.797   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.164  -1.463   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.164  -4.131   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.376  -4.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.144  -2.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.073  -1.738   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.346  -2.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.024  -2.450   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.967  -3.668   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.493  -3.460   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.076  -2.035   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.436  -4.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.019  -3.252   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.545  -3.044   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.128  -1.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.654  -1.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.597  -2.629   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.014  -4.054   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.488  -4.262   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.962  -4.470   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.905  -5.687   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.431  -5.479   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.322  -7.113   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.265  -8.330   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.796  -7.320   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.853  -6.103   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.213  -8.746   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.156  -9.963   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.687  -8.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.104 -10.379   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.047 -11.597   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.464 -13.022   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.407 -14.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.824 -15.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.298 -15.873   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.715 -17.298   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.355 -14.655   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.938 -13.230   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       4.744  -7.736   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.218  -7.944   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.635  -9.369   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.275  -6.726   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.692  -8.152   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.167  -8.360   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.740  -9.691   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       0.750  -6.934   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -0.193  -5.717   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.714  -5.957   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.474  -0.130   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.244   1.204   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.934  -0.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   57                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   55                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   37   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   55                                                       
CONECT   55   54   12   56                                                  
CONECT   56   55                                                            
CONECT   57    7   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₇N₇O₁₁

Average Mass

823.9450 Da

Monoisotopic Mass

823.41161 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@H](NC(O)=N[C@@H]1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@@H](N=C1O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C41H57N7O11/c1-24(2)34-38(54)43-30(19-16-26-14-17-28(49)18-15-26)39(55)48(4)25(3)35(51)44-32(23-27-11-7-6-8-12-27)36(52)42-22-10-9-13-29(37(53)47-34)45-41(58)46-31(40(56)57)20-21-33(50)59-5/h6-8,11-12,14-15,17-18,24-25,29-32,34,49H,9-10,13,16,19-23H2,1-5H3,(H,42,52)(H,43,54)(H,44,51)(H,47,53)(H,56,57)(H2,45,46,58)/t25-,29+,30-,31-,32-,34-/m0/s1

InChI Key

QMUCUTCRZSDMAY-XIGBBYMNSA-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

Not Available

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
Glutamic acid or derivatives
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acid methyl ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Urea
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

78438305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50924068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid (NP0312766)

MOL for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

3D MOL for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

3D SDF for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

3D-SDF for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

PDB for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

3D PDB for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

SMILES for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

INCHI for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

Structure for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)

3D Structure for NP0312766 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-5-methoxy-5-oxopentanoic acid)