NP-MRD: Showing NP-Card for (2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid (NP0227994)

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Record Information

Version

2.0

Created at

2022-09-06 07:29:58 UTC

Updated at

2022-09-06 07:29:58 UTC

NP-MRD ID

NP0227994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid

Description

Poronitin B belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Based on a literature review very few articles have been published on Poronitin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209292D          

 27 27  0  0  0  0            999 V2000
   -1.4289    4.9500    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    1.4289   -0.0000    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   -1.2375    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
   -0.0000   -2.4750    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   -3.7125    0.0000 C   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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   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
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.8205   -0.0860    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   -0.7229    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621   -1.9127    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921    0.3165   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -0.2195   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -1.3188   -2.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.2991   -2.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    1.4158   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    2.5203   -1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    1.2795   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.3251   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    2.1714   -0.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    0.9767   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.8771    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.2352    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.3515    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.7905   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502   -0.9029    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -0.1845    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -0.2663    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    0.4537    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633    0.3807    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2767    1.0804    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6570   -0.4884    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.0636   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.0672   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.9212   -1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   -0.5709    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    0.9901    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -0.1974    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -1.0598    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -1.6081   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7191   -2.2456    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -2.7737   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.6321   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6614    1.2173   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830   -1.4291   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    3.2954   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    3.0073    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    1.7697    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1331    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    0.5917    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -1.1711    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.0961   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.8192   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -1.5919    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    0.5019   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -0.9521    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235    1.1387   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223   -1.1405    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.0550   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv1652309062209292D          

 27 27  0  0  0  0            999 V2000
   -1.4289    4.9500    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    1.4289   -0.0000    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   -1.2375    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
   -0.0000   -2.4750    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   -3.7125    0.0000 C   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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   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
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0227994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)=NC(=O)C1=CNC(\C=C\CC\C=C\C=C\C(O)=O)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O5/c1-14(2)11-18(24)22-20(27)16-13-21-15(12-17(16)23)9-7-5-3-4-6-8-10-19(25)26/h4,6-10,12-14H,3,5,11H2,1-2H3,(H,21,23)(H,25,26)(H,22,24,27)/b6-4+,9-7+,10-8+

> <INCHI_KEY>
IBYSWVIXXYFGCG-FCGWLDPVSA-N

> <FORMULA>
C20H24N2O5

> <MOLECULAR_WEIGHT>
372.421

> <EXACT_MASS>
372.168521881

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81164887469178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,8E)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1,4-dihydropyridin-2-yl)nona-2,4,8-trienoic acid

> <JCHEM_LOGP>
2.7885064749999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.539308423006787

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.948026105477909

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900457381693857

> <JCHEM_POLAR_SURFACE_AREA>
116.06

> <JCHEM_REFRACTIVITY>
106.56499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,8E)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1H-pyridin-2-yl)nona-2,4,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26                                                       
CONECT   26   25   10   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₅

Average Mass

372.4210 Da

Monoisotopic Mass

372.16852 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)=NC(=O)C1=CNC(\C=C\CC\C=C\C=C\C(O)=O)=CC1=O

InChI Identifier

InChI=1S/C20H24N2O5/c1-14(2)11-18(24)22-20(27)16-13-21-15(12-17(16)23)9-7-5-3-4-6-8-10-19(25)26/h4,6-10,12-14H,3,5,11H2,1-2H3,(H,21,23)(H,25,26)(H,22,24,27)/b6-4+,9-7+,10-8+

InChI Key

IBYSWVIXXYFGCG-FCGWLDPVSA-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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Dihydropyridine
Heterocyclic fatty acid
Hydropyridine
N-acyl-amine
Unsaturated fatty acid
Fatty acid
Fatty acyl
Vinylogous amide
Carboxylic acid imide
Heteroaromatic compound
Carboxylic acid imide, n-unsubstituted
Dicarboximide
Cyclic ketone
Carboxylic acid derivative
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen 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

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

78434730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102294528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid (NP0227994)

MOL for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

3D MOL for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

3D SDF for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

3D-SDF for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

PDB for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

3D PDB for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

SMILES for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

INCHI for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

Structure for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)

3D Structure for NP0227994 ((2e,4e,8e)-9-(5-{[(1-hydroxy-3-methylbutylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)nona-2,4,8-trienoic acid)