NP-MRD: Showing NP-Card for (-)-Lyngbyapeptin C (NP0073905)

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Record Information

Version

2.0

Created at

2022-04-28 19:07:14 UTC

Updated at

2022-04-28 19:07:14 UTC

NP-MRD ID

NP0073905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Lyngbyapeptin C

Description

Lyngbyapeptin C belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (-)-Lyngbyapeptin C is found in Lyngbya sp. Based on a literature review very few articles have been published on Lyngbyapeptin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221072D          

 52 54  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8377   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -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  1  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 33 34  1  0  0  0  0
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 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 11 42  1  0  0  0  0
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 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
  6 52  1  6  0  0  0
M  END

     RDKit          3D

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 40 89  1  0
 41 90  1  6
 42 91  1  0
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 42 93  1  0
 45 94  1  0
 46 95  1  0
M  END


  Mrv1652304282221072D          

 52 54  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.7481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -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
    1.4289   -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  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   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
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    3.5724   -0.4125    0.0000 C   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
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 38  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
  6 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(OC)=C/C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)N[C@@H](C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1

> <INCHI_KEY>
BFEYGASJARPMCI-FRVJNIFGSA-N

> <FORMULA>
C39H53N5O7S

> <MOLECULAR_WEIGHT>
735.94

> <EXACT_MASS>
735.366570241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
78.48200379472509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-methoxy-N-[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}ethyl]-N-methylpent-2-enamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.0384306569999975

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.891317968504914

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48505601812639

> <JCHEM_PKA_STRONGEST_BASIC>
2.1292929467595316

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
202.46649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-methoxy-N-[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}ethyl]-N-methylpent-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.594  -1.396   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.564  -0.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.334   1.082   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.840   0.762   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.431  -4.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    1    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   18   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   15                                                            
CONECT   39   14   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11                                                            
CONECT   43   10   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52    6                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₃N₅O₇S

Average Mass

735.9400 Da

Monoisotopic Mass

735.36657 Da

IUPAC Name

(2E)-3-methoxy-N-[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-{[(1S)-2-(4-methoxyphenyl)-1-{[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}ethyl]-N-methylpent-2-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C(OC)=C/C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(OC)C=C1)C(=O)N[C@@H](C)C1=NC=CS1

InChI Identifier

InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1

InChI Key

BFEYGASJARPMCI-FRVJNIFGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lyngbya sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Valine or derivatives
Amphetamine or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
N-acyl-amine
Benzenoid
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Vinylogous ester
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Azole
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen 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
logP	4.48	ALOGPS
logP	4.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	202.47 m³·mol⁻¹	ChemAxon
Polarizability	78.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034587

Chemspider ID

9193247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11018063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Lyngbyapeptin C (NP0073905)

MOL for NP0073905 ((-)-Lyngbyapeptin C)

3D MOL for NP0073905 ((-)-Lyngbyapeptin C)

3D SDF for NP0073905 ((-)-Lyngbyapeptin C)

3D-SDF for NP0073905 ((-)-Lyngbyapeptin C)

PDB for NP0073905 ((-)-Lyngbyapeptin C)

3D PDB for NP0073905 ((-)-Lyngbyapeptin C)

SMILES for NP0073905 ((-)-Lyngbyapeptin C)

INCHI for NP0073905 ((-)-Lyngbyapeptin C)

Structure for NP0073905 ((-)-Lyngbyapeptin C)

3D Structure for NP0073905 ((-)-Lyngbyapeptin C)