NP-MRD: Showing NP-Card for 11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid (NP0283404)

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Record Information

Version

2.0

Created at

2022-09-09 10:39:18 UTC

Updated at

2022-09-09 10:39:18 UTC

NP-MRD ID

NP0283404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid

Description

11-(5-{[(3-Carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 11-(5-{[(3-Carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505312D          

 31 31  0  0  0  0            999 V2000
   -5.7158    0.8250    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 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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 N   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
   -1.4289    1.6500    0.0000 C   0  0  0  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
    0.0000    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
    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  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
   -7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 12  1  4  0  0  0
 16 17  2  0  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
  -10.0641   -0.2899    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2706   -1.2262    0.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8014   -0.8013    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -1.6994   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -2.6518   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -1.5156   -0.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.4607   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236    0.3347    0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -0.1947   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    1.0779    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.3543    0.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    0.4830   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.7817   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.9543   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.2254   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    1.0180   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.2332   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.6450    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456    1.8522    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.6274    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126   -0.5311    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -1.7705    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5893   -1.6820    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -0.6479    0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -2.8172    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.7972   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -1.1337   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.3096   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7469   -1.0561   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9447   -0.6517   -2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0657   -1.3564   -1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3011   -0.8722    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308   -0.0405    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4496    0.5994    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3303   -2.2783    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7754    0.2365   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5056   -0.7868    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -2.2175   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    1.8289    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    2.3208    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -0.0133   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    2.7560    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    3.0034   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    2.6322    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.1581    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.6900   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.2691   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    1.9955   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    0.9543    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.6411    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.7289   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    2.1309    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    0.3170   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755    0.8331   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -0.8052    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.2680    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552   -2.2471   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.5341    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128   -2.8257   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.5326   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6278   -0.6681   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
  2 29  1  0
 29 31  1  0
 29 30  2  0
 27  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  6 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 31 61  1  0
M  END


  Mrv1533004201505312D          

 31 31  0  0  0  0            999 V2000
   -5.7158    0.8250    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 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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 N   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
   -1.4289    1.6500    0.0000 C   0  0  0  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
    0.0000    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
    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 O   0  0  0  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
   -7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 12  1  4  0  0  0
 16 17  2  0  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283404

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)

> <INCHI_KEY>
NJUIBIWJAXMJKR-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O7

> <MOLECULAR_WEIGHT>
434.489

> <EXACT_MASS>
434.205301314

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.596866671706735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-{5-[(3-carboxy-3-methylpropanoyl)carbamoyl]-4-oxo-1,4-dihydropyridin-2-yl}undec-10-enoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.6099665846666653

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0577811444658565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9293738190999092

> <JCHEM_PKA_STRONGEST_BASIC>
-5.298137257254698

> <JCHEM_POLAR_SURFACE_AREA>
149.87

> <JCHEM_REFRACTIVITY>
114.92669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-{5-[(3-carboxy-3-methylpropanoyl)carbamoyl]-4-oxo-1H-pyridin-2-yl}undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   6.160   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.337   3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoate	Generator

Chemical Formula

C₂₂H₃₀N₂O₇

Average Mass

434.4890 Da

Monoisotopic Mass

434.20530 Da

IUPAC Name

11-{5-[(3-carboxy-3-methylpropanoyl)carbamoyl]-4-oxo-1,4-dihydropyridin-2-yl}undec-10-enoic acid

Traditional Name

11-{5-[(3-carboxy-3-methylpropanoyl)carbamoyl]-4-oxo-1H-pyridin-2-yl}undec-10-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)

InChI Key

NJUIBIWJAXMJKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Nicotinamide
Pyridine carboxylic acid or derivatives
Amino fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dihydropyridine
Heterocyclic fatty acid
N-acyl-amine
Hydropyridine
Dicarboxylic acid or derivatives
Pyridine
Unsaturated fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen 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	2.34	ALOGPS
logP	2.61	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.87 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	114.93 m³·mol⁻¹	ChemAxon
Polarizability	47.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid (NP0283404)

MOL for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

3D MOL for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

3D SDF for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

3D-SDF for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

PDB for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

3D PDB for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

SMILES for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

INCHI for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

Structure for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)

3D Structure for NP0283404 (11-(5-{[(3-carboxy-1-hydroxy-3-methylpropylidene)amino]carbonyl}-4-oxo-1h-pyridin-2-yl)undec-10-enoic acid)