NP-MRD: Showing NP-Card for 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate (NP0335095)

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Record Information

Version

2.0

Created at

2024-09-10 23:52:23 UTC

Updated at

2024-09-10 23:52:23 UTC

NP-MRD ID

NP0335095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate

Description

Based on a literature review very few articles have been published on 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302242D          

 27 26  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    6.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 21  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END


  Mrv2104 05262302242D          

 27 26  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    6.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 21  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+

> <INCHI_KEY>
RCVPNKIEBGIOFR-APUJEFNWNA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.569

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91487986332809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate

> <JCHEM_LOGP>
6.3418026219999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.746895769941627

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.254857491616347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124722545134475

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
113.56219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264  12.169   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599  -2.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.266  -1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266  -0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.932   0.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.932   2.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.598   2.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.598   4.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.265   6.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.931   9.089   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.597  11.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.265   5.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.931   7.549   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.931  12.169   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.931   4.469   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.597   6.779   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.597   9.859   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   22                                                       
CONECT   19   22   23                                                       
CONECT   20   23   27                                                       
CONECT   21    2   24   27                                                  
CONECT   22   18   19   25                                                  
CONECT   23   19   20   26                                                  
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetic acid	Generator

Chemical Formula

C₂₃H₄₀O₄

Average Mass

380.5690 Da

Monoisotopic Mass

380.29266 Da

IUPAC Name

(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate

Traditional Name

(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O

InChI Identifier

InChI=1/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+

InChI Key

RCVPNKIEBGIOFR-APUJEFNWNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	6.34	ChemAxon
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	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	19	ChemAxon
Refractivity	113.56 m³·mol⁻¹	ChemAxon
Polarizability	46.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate (NP0335095)

MOL for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

3D MOL for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

3D SDF for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

3D-SDF for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

PDB for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

3D PDB for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

SMILES for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

INCHI for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

Structure for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)

3D Structure for NP0335095 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)