NP-MRD: Showing NP-Card for Sodium ferulate (NP0337425)

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Record Information

Version

2.0

Created at

2024-09-11 10:48:51 UTC

Updated at

2024-09-11 10:48:51 UTC

NP-MRD ID

NP0337425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium ferulate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217232D          

 15 14  0  0  0  0            999 V2000
   -2.5007    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4442    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.2060    0.0000 Na  0  3  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
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  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
M  CHG  2  14  -1  15   1
M  END
> <DATABASE_ID>
NP0337425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].COC1=C(O)C=CC(\C=C/C([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3-;

> <INCHI_KEY>
NCTHNHPAQAVBEB-FBZPGIPVSA-M

> <FORMULA>
C10H9NaO4

> <MOLECULAR_WEIGHT>
216.1658

> <EXACT_MASS>
216.039853451

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.419892305837795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.982312686134675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26734883298399

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893961538434384

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
62.34110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.668   1.481   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.336   2.251   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.001   1.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666   2.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666   1.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   2.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.336   1.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.336  -0.059   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.668  -0.829   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.666  -0.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.666  -0.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -0.059   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.336  -0.829   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.001  -0.829   0.000  0.00  0.00           O-1
HETATM   15 Na   UNK     0       1.508  -2.251   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Sodium ferulic acid	Generator

Chemical Formula

C₁₀H₉NaO₄

Average Mass

216.1658 Da

Monoisotopic Mass

216.03985 Da

IUPAC Name

sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

sodium (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[Na+].COC1=C(O)C=CC(\C=C/C([O-])=O)=C1

InChI Identifier

InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3-;

InChI Key

NCTHNHPAQAVBEB-FBZPGIPVSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
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
logP	2.01	ALOGPS
logP	1.67	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.34 m³·mol⁻¹	ChemAxon
Polarizability	18.42 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

FDB019993

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium ferulate

METLIN ID

Not Available

PubChem Compound

9834369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium ferulate (NP0337425)

MOL for NP0337425 (Sodium ferulate)

3D MOL for NP0337425 (Sodium ferulate)

3D SDF for NP0337425 (Sodium ferulate)

3D-SDF for NP0337425 (Sodium ferulate)

PDB for NP0337425 (Sodium ferulate)

3D PDB for NP0337425 (Sodium ferulate)

SMILES for NP0337425 (Sodium ferulate)

INCHI for NP0337425 (Sodium ferulate)

Structure for NP0337425 (Sodium ferulate)

3D Structure for NP0337425 (Sodium ferulate)