NP-MRD: Showing NP-Card for 15-oxo-ete (NP0295589)

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Record Information

Version

2.0

Created at

2022-09-10 04:39:00 UTC

Updated at

2022-09-10 04:39:00 UTC

NP-MRD ID

NP0295589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-oxo-ete

Description

15-KETE, also known as 15-oxoete, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 15-KETE is considered to be an eicosanoid lipid molecule. 15-KETE is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 15-oxo-ete is found in Arabidopsis thaliana. 15-oxo-ete was first documented in 2007 (PMID: 17459323). An oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15 (PMID: 19535459) (PMID: 23945567) (PMID: 17910482).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
    6.4741   -2.3933   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297   -1.1805   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -0.2418   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.4857   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -0.4027    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.4127    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.8241    1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.6846   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    1.4129    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.7121   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.4165   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    2.9658    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    2.5879    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    1.7153    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.8192    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.5811    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.3055    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -0.8294    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -1.6756   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -1.1734   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289   -1.2299   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0775   -1.7097    0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754   -0.7089   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -3.3047   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -2.6988   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5810   -2.3918   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971   -1.5542   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   -0.6842   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.5532   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348   -0.8249    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    1.1694   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    1.1934    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.9518   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -1.1294    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.3428   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.7463    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.3195   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    2.6195   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    2.9251    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    4.1251    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    3.1371    2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.5895    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.7905   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.0667    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -0.9126    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.3227    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078   -1.1143    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    0.2306    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -2.7051   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.7249   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525   -1.6310   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -0.0729   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0361   -1.3905   -0.8808 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241200322D          

 23 22  0  0  0  0            999 V2000
    7.9999   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -8.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1344  -10.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1344   -9.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200  -10.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7055  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7055   -7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384   -8.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765   -7.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620  -11.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5623   -9.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475  -12.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330  -11.5940    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 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+

> <INCHI_KEY>
YGJTUEISKATQSM-USWFWKISSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57928760203153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.767698232000001

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718406919385

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588381771795346

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
100.57209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-Oxo-ETE

> <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      14.933 -14.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.268 -15.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.601 -14.714   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.251 -19.332   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.251 -17.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.917 -20.102   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.917 -17.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.917 -21.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.917 -15.482   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.584 -22.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.584 -14.712   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.250 -21.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.925 -15.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.250 -15.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.916 -22.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.248 -14.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.916 -14.712   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.582 -21.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.582 -15.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.249 -22.412   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.583 -17.011   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.249 -23.952   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.915 -21.642   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   13                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    3   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19   16   17   21                                                  
CONECT   20   18   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
(5Z,8Z,11Z,13E)-15-Ketoeicosa-5,8,11,13-tetraenoic acid	ChEBI
(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-Eicosatetraenoic acid	ChEBI
(5Z,8Z,11Z,13E)-15-Oxoeicosa-5,8,11,13-tetraenoic acid	ChEBI
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid	ChEBI
15-oxo-5,8,11-cis-13-trans-Eicosatetraenoate	ChEBI
15-OxoETE	ChEBI
15-oxo-5,8,11-cis-13-trans-Icosatetraenoate	Kegg
(5Z,8Z,11Z,13E)-15-Ketoeicosa-5,8,11,13-tetraenoate	Generator
(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-Eicosatetraenoate	Generator
(5Z,8Z,11Z,13E)-15-Oxoeicosa-5,8,11,13-tetraenoate	Generator
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoate	Generator
15-oxo-5,8,11-cis-13-trans-Eicosatetraenoic acid	Generator
15-oxo-5,8,11-cis-13-trans-Icosatetraenoic acid	Generator
15-oxo-5Z,8Z,11Z,13E-Eicosatetraenoate	HMDB
15-oxo-5Z,8Z,11Z,13E-Eicosatetraenoic acid	HMDB
15-oxo-ETE	HMDB
15-Keto-5,8,11,13-eicosatetraenoic acid	HMDB
15-Kete	ChEBI

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4504 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

Traditional Name

15-Oxo-ETE

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+

InChI Key

YGJTUEISKATQSM-USWFWKISSA-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
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

oxoicosatetraenoic acid (CHEBI:15559 )
Hydroxy/hydroperoxyeicosatetraenoic acids (C04577 )
Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060051 )

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	5.72	ALOGPS
logP	5.77	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	37.58 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

HMDB0010210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027365

KNApSAcK ID

Not Available

Chemspider ID

4444287

KEGG Compound ID

C04577

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280701

PDB ID

Not Available

ChEBI ID

15559

Good Scents ID

Not Available

References

General References

Yeh HC, Tsai AL, Wang LH: Reaction mechanisms of 15-hydroperoxyeicosatetraenoic acid catalyzed by human prostacyclin and thromboxane synthases. Arch Biochem Biophys. 2007 May 15;461(2):159-68. doi: 10.1016/j.abb.2007.03.012. Epub 2007 Apr 11. [PubMed:17459323 ]
Wei C, Zhu P, Shah SJ, Blair IA: 15-oxo-Eicosatetraenoic acid, a metabolite of macrophage 15-hydroxyprostaglandin dehydrogenase that inhibits endothelial cell proliferation. Mol Pharmacol. 2009 Sep;76(3):516-25. doi: 10.1124/mol.109.057489. Epub 2009 Jun 17. [PubMed:19535459 ]
Snyder NW, Revello SD, Liu X, Zhang S, Blair IA: Cellular uptake and antiproliferative effects of 11-oxo-eicosatetraenoic acid. J Lipid Res. 2013 Nov;54(11):3070-7. doi: 10.1194/jlr.M040741. Epub 2013 Aug 14. [PubMed:23945567 ]
Lee SH, Rangiah K, Williams MV, Wehr AY, DuBois RN, Blair IA: Cyclooxygenase-2-mediated metabolism of arachidonic acid to 15-oxo-eicosatetraenoic acid by rat intestinal epithelial cells. Chem Res Toxicol. 2007 Nov;20(11):1665-75. doi: 10.1021/tx700130p. Epub 2007 Oct 2. [PubMed:17910482 ]
LOTUS database [Link]

Showing NP-Card for 15-oxo-ete (NP0295589)

MOL for NP0295589 (15-oxo-ete)

3D MOL for NP0295589 (15-oxo-ete)

3D SDF for NP0295589 (15-oxo-ete)

3D-SDF for NP0295589 (15-oxo-ete)

PDB for NP0295589 (15-oxo-ete)

3D PDB for NP0295589 (15-oxo-ete)

SMILES for NP0295589 (15-oxo-ete)

INCHI for NP0295589 (15-oxo-ete)

Structure for NP0295589 (15-oxo-ete)

3D Structure for NP0295589 (15-oxo-ete)