NP-MRD: Showing NP-Card for 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid (NP0263708)

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Record Information

Version

2.0

Created at

2022-09-08 06:58:34 UTC

Updated at

2022-09-08 06:58:34 UTC

NP-MRD ID

NP0263708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid

Description

2-({7-[4-(Dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208582D          

 27 27  0  0  0  0            999 V2000
    1.4289    3.3000    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
    0.7145    4.5375    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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    2.4750    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
    0.7145    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 C   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 N   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
   -0.0000   -1.6500    0.0000 C   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
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    2.1422   -0.2761    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.9091   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.7215   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.7615   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    0.9595   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672    1.3403   -1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    0.0075   -0.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -0.8631    0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3524   -0.4013    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518   -1.3228    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777   -2.2997    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -2.6527   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594   -3.2423    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.3090   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    0.7614    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5458    0.0536    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.1758   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.3256   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    0.1346   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -0.5451   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -0.6009   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    0.0230   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1931   -0.0247   -0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203    0.9911   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7738   -1.1215    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    0.6958    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.7571    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.9612   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.0882    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.9829    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    2.5627   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.6153   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    1.2604   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -0.8971    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    0.6282    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -0.5166   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396   -0.8004    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179   -4.1564    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.2185   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    1.7948    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.3898    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.2353    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -1.0564    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.0344   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.1435   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7974    1.2667    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124    1.8820   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4342    0.6269   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8479   -1.0190    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2866   -1.1779    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276   -2.0856    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    1.1994    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    1.3147    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 13  1  0
 11 12  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 26  1  0
 26 27  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 27 19  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 15 40  1  1
 14 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 20 44  1  0
 21 45  1  0
 26 52  1  0
 27 53  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END


  Mrv1652309082208582D          

 27 27  0  0  0  0            999 V2000
    1.4289    3.3000    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
    0.7145    4.5375    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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    2.4750    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
    0.7145    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 C   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 N   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
   -0.0000   -1.6500    0.0000 C   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
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=C(C)C=CC(O)=NC(CO)C(O)=O)C(=O)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O5/c1-13(5-10-18(24)21-17(12-23)20(26)27)11-14(2)19(25)15-6-8-16(9-7-15)22(3)4/h5-11,14,17,23H,12H2,1-4H3,(H,21,24)(H,26,27)

> <INCHI_KEY>
KCRBMZBNQSKRNL-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O5

> <MOLECULAR_WEIGHT>
374.437

> <EXACT_MASS>
374.184171945

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.197617343995645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid

> <JCHEM_LOGP>
1.9574432886604745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.105805579271745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.941868071613885

> <JCHEM_PKA_STRONGEST_BASIC>
3.229808262371705

> <JCHEM_POLAR_SURFACE_AREA>
110.43000000000002

> <JCHEM_REFRACTIVITY>
106.01489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoate	Generator

Chemical Formula

C₂₀H₂₆N₂O₅

Average Mass

374.4370 Da

Monoisotopic Mass

374.18417 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C=C(C)C=CC(O)=NC(CO)C(O)=O)C(=O)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C20H26N2O5/c1-13(5-10-18(24)21-17(12-23)20(26)27)11-14(2)19(25)15-6-8-16(9-7-15)22(3)4/h5-11,14,17,23H,12H2,1-4H3,(H,21,24)(H,26,27)

InChI Key

KCRBMZBNQSKRNL-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Alkyl-phenylketone
Serine or derivatives
Phenylketone
Phenylpropane
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Aryl ketone
Benzoyl
Beta-hydroxy acid
Hydroxy acid
Benzenoid
Monocyclic benzene moiety
Amino acid
Ketone
Tertiary amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Amine
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

74928915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid (NP0263708)

MOL for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

3D MOL for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

3D SDF for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

3D-SDF for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

PDB for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

3D PDB for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

SMILES for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

INCHI for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

Structure for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)

3D Structure for NP0263708 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-3-hydroxypropanoic acid)