NP-MRD: Showing NP-Card for 8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid (NP0217884)

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Record Information

Version

2.0

Created at

2022-09-05 18:22:24 UTC

Updated at

2022-09-05 18:22:25 UTC

NP-MRD ID

NP0217884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid

Description

NSC646281 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on NSC646281.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220222D          

 41 42  0  0  1  0            999 V2000
    0.7145   -2.0625    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
    1.4289   -3.3000    0.0000 C   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
    2.1434   -2.0625    0.0000 O   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
    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 C   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
    6.4302   -2.8875    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
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -2.1434   -2.0625    0.0000 C   0  0  2  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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  3  4  1  0  0  0  0
  4  5  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END


  Mrv1652309052220222D          

 41 42  0  0  1  0            999 V2000
    0.7145   -2.0625    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
    1.4289   -3.3000    0.0000 C   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
    2.1434   -2.0625    0.0000 O   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
    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 C   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
    6.4302   -2.8875    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
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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
   -2.1434   -2.0625    0.0000 C   0  0  2  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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  3  4  1  0  0  0  0
  4  5  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0217884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C(O)C(\C)=C\C(=O)OCCCCCCCC(O)=NC2CCCN=C2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23?,26?,27-,28-,29+/m1/s1

> <INCHI_KEY>
BJKYLYDPTXLFIC-IIJHPWTMSA-N

> <FORMULA>
C30H50N2O9

> <MOLECULAR_WEIGHT>
582.735

> <EXACT_MASS>
582.351631198

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.58628109088818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid

> <JCHEM_LOGP>
-0.09968113443371472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.171276690000884

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.256730047534551

> <JCHEM_PKA_STRONGEST_BASIC>
12.233433682731489

> <JCHEM_POLAR_SURFACE_AREA>
181.63

> <JCHEM_REFRACTIVITY>
155.54720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      20.005  -8.470   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   26   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀N₂O₉

Average Mass

582.7350 Da

Monoisotopic Mass

582.35163 Da

IUPAC Name

8-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid

Traditional Name

8-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-N-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C(O)C(\C)=C\C(=O)OCCCCCCCC(O)=NC2CCCN=C2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23?,26?,27-,28-,29+/m1/s1

InChI Key

BJKYLYDPTXLFIC-IIJHPWTMSA-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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Delta-lactam
Fatty acid ester
Piperidinone
Fatty amide
Fatty acyl
N-acyl-amine
Piperidine
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
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	-0.1	ChemAxon
pKa (Strongest Acidic)	-4.3	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.63 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	155.55 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	2	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

4578088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5466988

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid (NP0217884)

MOL for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

3D MOL for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

3D SDF for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

3D-SDF for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

PDB for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

3D PDB for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

SMILES for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

INCHI for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

Structure for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)

3D Structure for NP0217884 (8-{[(2e)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-(2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl)octanimidic acid)