NP-MRD: Showing NP-Card for (5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid (NP0270633)

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Record Information

Version

2.0

Created at

2022-09-08 16:38:49 UTC

Updated at

2022-09-08 16:38:50 UTC

NP-MRD ID

NP0270633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

Description

11,12-EET, also known as (+/-)11,12-epetre, belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain. Thus, 11,12-eet is considered to be an eicosanoid. (5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid is found in Mus musculus. (5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid was first documented in 2022 (PMID: 35899115). Based on a literature review a small amount of articles have been published on 11,12-EET (PMID: 35888989) (PMID: 35752298) (PMID: 35659375).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.1944    1.4628    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546    0.6767    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098   -0.7164    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -1.4769    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -0.8586   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.7457   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -1.3194   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.0404   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.5246   -1.9859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825   -0.3893   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.0440   -2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5513    1.5496   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    0.6203   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.2679   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.8004   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -0.3065   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -0.6184   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.1265   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210   -0.7412    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829    0.1610    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -0.5971    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -1.8141    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    0.0753    2.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9370    0.7538    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9521    2.2543    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6526    1.9234    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2379    0.7077    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322    1.2525    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0548   -0.6641   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7737   -1.2807    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -1.5214    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -2.5208    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756   -0.9191   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    0.1627   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -2.8272   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.0621   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.7575   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.0387    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.5149   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.3727   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    2.1650   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    2.3610   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.1737    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -0.4490    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    1.6284   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.2454   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -0.9345   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -1.4887   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.0812   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    0.3623   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   -1.5466   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.1708    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.9935    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6369    0.5250    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    0.4230    2.5164 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 11  9  1  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
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 11 40  1  6
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
M  END


  Mrv1652309082218382D          

 23 23  0  0  0  0            999 V2000
   -9.8408   11.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8408   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-

> <INCHI_KEY>
DXOYQVHGIODESM-KROJNAHFSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.500644350821034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_LOGP>
5.649173906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543707248

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.369  20.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.369  19.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.036  18.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.036  16.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.702  16.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.702  14.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.368  13.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.035  14.575   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.701  13.805   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.161  13.805   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.931  12.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.931  10.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.265  10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.265   8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.931   7.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.931   6.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.597   5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.264   6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.930   5.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.596   6.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.263   5.541   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.929   6.311   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.263   4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
(+/-)11,12-epetre	ChEBI
(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid	ChEBI
(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid	ChEBI
11,12-EpETrE	ChEBI
11,12-Epoxy-5Z,8Z,11Z-icosatrienoic acid	ChEBI
11,12-Epoxy-5Z,8Z,14Z-eicosatrienoic acid	ChEBI
11,12-Epoxyarachidonic acid	ChEBI
all-cis-11,12-Epoxyeicosa-5,8,11-trienoic acid	ChEBI
(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoate	Generator
(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoate	Generator
11,12-Epoxy-5Z,8Z,11Z-icosatrienoate	Generator
11,12-Epoxy-5Z,8Z,14Z-eicosatrienoate	Generator
11,12-Epoxyarachidonate	Generator
all-cis-11,12-Epoxyeicosa-5,8,11-trienoate	Generator
11,12-Oxido-5,8,14-eicosatrienoic acid	MeSH
11(12)-Epoxy-5Z,8Z,14Z-eicosatrienoic acid	MeSH
11,12-Epoxyeicosatrienoic acid	MeSH
11,12-Epoxy-5,8,14-eicosatrienoic acid	MeSH
11,12-Epoxy-5,8,14-eicosatrienoic acid, (2alpha(5Z,8Z),3alpha(Z))-isomer	MeSH

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4730 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-

InChI Key

DXOYQVHGIODESM-KROJNAHFSA-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
Mus musculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hepoxilins. These are eicosanoids containing an oxirane group attached to the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hepoxilins

Alternative Parents

Substituents

Hepoxilin
Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

EET (CHEBI:34130 )
Hydroxy/hydroperoxyeicosatrienoic acids (C14770 )
Epoxyeicosatrienoic acids (LMFA03080004 )

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

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

4446325

KEGG Compound ID

C14770

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283204

PDB ID

Not Available

ChEBI ID

34130

Good Scents ID

Not Available

References

General References

Ma X, Xie S, Wang R, Wang Z, Jing M, Li H, Wei S, Liu H, Li J, He Q, Zhao Y: Metabolomics Profiles Associated with the Treatment of Zuojin Pill on Patients with Chronic Nonatrophic Gastritis. Front Pharmacol. 2022 Jul 11;13:898680. doi: 10.3389/fphar.2022.898680. eCollection 2022. [PubMed:35899115 ]
Konig R, Kiebist J, Kalmbach J, Herzog R, Schmidtke KU, Kellner H, Ullrich R, Jehmlich N, Hofrichter M, Scheibner K: Novel Unspecific Peroxygenase from Truncatella angustata Catalyzes the Synthesis of Bioactive Lipid Mediators. Microorganisms. 2022 Jun 22;10(7):1267. doi: 10.3390/microorganisms10071267. [PubMed:35888989 ]
Al Saedi A, Wang Z, Shah A, Brotto M, Duque G: Comparative analysis of fat composition in marrow, serum, and muscle from aging C57BL6 mice. Mech Ageing Dev. 2022 Sep;206:111690. doi: 10.1016/j.mad.2022.111690. Epub 2022 Jun 22. [PubMed:35752298 ]
Imig JD: Orally active epoxyeicosatrienoic acid analogs in hypertension and renal injury. Adv Pharmacol. 2022;94:27-55. doi: 10.1016/bs.apha.2022.02.004. Epub 2022 Mar 30. [PubMed:35659375 ]
LOTUS database [Link]

Showing NP-Card for (5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid (NP0270633)

MOL for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

3D MOL for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

3D SDF for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

3D-SDF for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

PDB for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

3D PDB for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

SMILES for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

INCHI for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

Structure for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)

3D Structure for NP0270633 ((5z,8z)-10-{3-[(2z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid)