Np mrd loader

Showing NP-Card for N-Feruloylaspartic acid (NP0336394)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:04:21 UTC
Updated at2024-09-11 06:04:22 UTC
NP-MRD IDNP0336394
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Feruloylaspartic acid
DescriptionN-Feruloylaspartic acid is also known as N-feruloylaspartate. Based on a literature review very few articles have been published on N-Feruloylaspartic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336394 (N-Feruloylaspartic acid)


  Mrv2104 05262308362D          

 22 22  0  0  0  0            999 V2000
   -3.9321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
Download

3D MOL for NP0336394 (N-Feruloylaspartic acid)

Download
3D SDF for NP0336394 (N-Feruloylaspartic acid)

  Mrv2104 05262308362D          

 22 22  0  0  0  0            999 V2000
   -3.9321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+

> <INCHI_KEY>
SLAOOTKASUKZIE-HWKANZRONA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.274

> <EXACT_MASS>
309.084851827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80642406198615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <JCHEM_LOGP>
0.4965187653333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.15997567895428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1775218312140883

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6980248976240584

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
74.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336394 (N-Feruloylaspartic acid)
Download
PDB for NP0336394 (N-Feruloylaspartic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -7.340  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.007  -0.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.673  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.340  -0.772   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.007   0.769   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.340   0.769   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.006  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.670  -0.772   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.006  -3.082   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.006   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.006   3.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.670   0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.004   0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.004  -0.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.337  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.668  -0.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668   0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.004  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.004   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.340   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4   10                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18                                                       
CONECT   20   17                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

Download
3D PDB for NP0336394 (N-Feruloylaspartic acid)
Download
SMILES for NP0336394 (N-Feruloylaspartic acid)
COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O
Download
INCHI for NP0336394 (N-Feruloylaspartic acid)
InChI=1/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+
Download
View in JSmol
Synonyms
ValueSource
N-FeruloylaspartateGenerator
Chemical FormulaC14H15NO7
Average Mass309.2740 Da
Monoisotopic Mass309.08485 Da
IUPAC Name2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid
Traditional Name2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O
InChI Identifier
InChI=1/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+
InChI KeySLAOOTKASUKZIE-HWKANZRONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.5ChemAxon
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-0.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.16 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.84 m³·mol⁻¹ChemAxon
Polarizability29.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References