NP-MRD: Showing NP-Card for Ethyl p-hydroxyphenyllactate (NP0138885)

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Record Information

Version

1.0

Created at

2022-06-29 19:21:41 UTC

Updated at

2022-06-29 19:21:41 UTC

NP-MRD ID

NP0138885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyl p-hydroxyphenyllactate

Description

Ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.0106    0.5350    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -0.5644   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.3395    0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -1.2041   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -2.2105   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -1.0675    0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3560   -2.0968   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    0.2940   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.4461   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.0643   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    0.1946   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7186    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    0.8643    0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    1.1016    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    0.9708    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    1.4479   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    0.1832    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.7928    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -0.5887   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -1.5260    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -1.1156    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -2.4675   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.4438   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    1.0475    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.3492   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032   -0.1109   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479    1.7373    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    1.5150    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.2837    1.8856 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1533004241518132D          

 15 15  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3

> <INCHI_KEY>
MPPNCBJETJUYAO-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.835942875011288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.3836335386666665

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.674225025432513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502766372017005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8339797099367603

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
54.95740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2290 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate

Traditional Name

ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate

CAS Registry Number

62517-34-4

SMILES

CCOC(=O)C(O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3

InChI Key

MPPNCBJETJUYAO-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	1.04	ALOGPS
logP	1.38	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.96 m³·mol⁻¹	ChemAxon
Polarizability	21.84 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

21930973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ethyl p-hydroxyphenyllactate (NP0138885)

MOL for NP0138885 (Ethyl p-hydroxyphenyllactate)

3D MOL for NP0138885 (Ethyl p-hydroxyphenyllactate)

3D SDF for NP0138885 (Ethyl p-hydroxyphenyllactate)

3D-SDF for NP0138885 (Ethyl p-hydroxyphenyllactate)

PDB for NP0138885 (Ethyl p-hydroxyphenyllactate)

3D PDB for NP0138885 (Ethyl p-hydroxyphenyllactate)

SMILES for NP0138885 (Ethyl p-hydroxyphenyllactate)

INCHI for NP0138885 (Ethyl p-hydroxyphenyllactate)

Structure for NP0138885 (Ethyl p-hydroxyphenyllactate)

3D Structure for NP0138885 (Ethyl p-hydroxyphenyllactate)