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Showing NP-Card for p-coumaroyltriacetate (NP0339929)

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Record Information
Version2.0
Created at2024-09-12 00:16:40 UTC
Updated at2024-09-12 00:16:40 UTC
NP-MRD IDNP0339929
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-coumaroyltriacetate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339929 (p-coumaroyltriacetate)


  Mrv1533005141521462D          

 21 21  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  5 18  2  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
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3D MOL for NP0339929 (p-coumaroyltriacetate)

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3D SDF for NP0339929 (p-coumaroyltriacetate)

  Mrv1533005141521462D          

 21 21  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  5 18  2  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
NP0339929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1

> <INCHI_KEY>
YGTSJOBIWGILCS-UHFFFAOYSA-M

> <FORMULA>
C15H13O6

> <MOLECULAR_WEIGHT>
289.264

> <EXACT_MASS>
289.071761719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.79129293913728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.498082844333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.721215976150042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8178398399022795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.94015182540532

> <JCHEM_POLAR_SURFACE_AREA>
111.57

> <JCHEM_REFRACTIVITY>
85.56349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339929 (p-coumaroyltriacetate)
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PDB for NP0339929 (p-coumaroyltriacetate)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2   20   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    7                                                            
CONECT   18    5                                                            
CONECT   19    3                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0339929 (p-coumaroyltriacetate)
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SMILES for NP0339929 (p-coumaroyltriacetate)
OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1
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INCHI for NP0339929 (p-coumaroyltriacetate)
InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1
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Synonyms
ValueSource
p-Coumaroyltriacetic acidGenerator
Chemical FormulaC15H13O6
Average Mass289.2640 Da
Monoisotopic Mass289.07176 Da
IUPAC Name9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate
Traditional Name9-(4-hydroxyphenyl)-3,5,7-trioxonon-8-enoate
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=CC(=O)CC(=O)CC(=O)CC([O-])=O)C=C1
InChI Identifier
InChI=1S/C15H14O6/c16-11-4-1-10(2-5-11)3-6-12(17)7-13(18)8-14(19)9-15(20)21/h1-6,16H,7-9H2,(H,20,21)/p-1
InChI KeyYGTSJOBIWGILCS-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentHydroxycinnamic acids and derivatives  
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
    • 

  • Medium-chain keto acid
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Beta-keto acid
    • 

  • Hydroxy fatty acid
    • 

  • 1,3-diketone
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Keto acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Unsaturated fatty acid
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Ketone
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic anion
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.67ALOGPS
logP2.5ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.56 m³·mol⁻¹ChemAxon
Polarizability27.79 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 IDFDB031078  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203328  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available