NP-MRD: Showing NP-Card for 2-hydroxy-6-(3-oxobutyl)phenyl acetate (NP0199587)

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Record Information

Version

2.0

Created at

2022-09-04 18:15:42 UTC

Updated at

2022-09-04 18:15:42 UTC

NP-MRD ID

NP0199587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-6-(3-oxobutyl)phenyl acetate

Description

2-Hydroxy-6-(3-oxobutyl)phenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2-hydroxy-6-(3-oxobutyl)phenyl acetate is found in Streptomyces tendae. Based on a literature review very few articles have been published on 2-hydroxy-6-(3-oxobutyl)phenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.4536    1.3578   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    0.4648    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.4006    1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.3859    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.1679   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -1.0210   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -2.2259   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.9844   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.5381   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.3503    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.8484    1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -0.6234    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    0.6061    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    1.7113    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    3.0892    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    1.5374   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    1.0257   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    2.4126   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.3388   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -0.1592    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.4602    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.4300   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    0.9205   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -2.5497   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -3.9098   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -3.1162   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.4020    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    3.6303    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    3.0858    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    3.5914    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv1652309042220152D          

 16 16  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -0.7145    1.2375    0.0000 O   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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=CC=CC(O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-8(13)6-7-10-4-3-5-11(15)12(10)16-9(2)14/h3-5,15H,6-7H2,1-2H3

> <INCHI_KEY>
MLOXWGPUSURGIB-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.113352843035745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-6-(3-oxobutyl)phenyl acetate

> <JCHEM_LOGP>
2.3388839456666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.369811006460118

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16211657124141

> <JCHEM_PKA_STRONGEST_BASIC>
-4.353439271786873

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
58.63100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-(3-oxobutyl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-6-(3-oxobutyl)phenyl acetic acid	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Mass

222.2400 Da

Monoisotopic Mass

222.08921 Da

IUPAC Name

2-hydroxy-6-(3-oxobutyl)phenyl acetate

Traditional Name

2-hydroxy-6-(3-oxobutyl)phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=CC=CC(O)=C1OC(C)=O

InChI Identifier

InChI=1S/C12H14O4/c1-8(13)6-7-10-4-3-5-11(15)12(10)16-9(2)14/h3-5,15H,6-7H2,1-2H3

InChI Key

MLOXWGPUSURGIB-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

Species Name	Source	Reference
Streptomyces tendae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	2.34	ChemAxon
pKa (Strongest Acidic)	10.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.63 m³·mol⁻¹	ChemAxon
Polarizability	23.11 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

59702833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90883434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-6-(3-oxobutyl)phenyl acetate (NP0199587)

MOL for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

3D MOL for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

3D SDF for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

3D-SDF for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

PDB for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

3D PDB for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

SMILES for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

INCHI for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

Structure for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)

3D Structure for NP0199587 (2-hydroxy-6-(3-oxobutyl)phenyl acetate)