NP-MRD: Showing NP-Card for (9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid (NP0220674)

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Record Information

Version

2.0

Created at

2022-09-05 22:03:18 UTC

Updated at

2022-09-05 22:03:18 UTC

NP-MRD ID

NP0220674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid

Description

Linoleoyl ethanolamide, also known as linoleamide mea or anandamide (18:2, N-6), belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Thus, linoleoyl ethanolamide is considered to be a fatty amide lipid molecule. Linoleoyl ethanolamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -6.5757    3.8301    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    2.8491    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    1.5337    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    0.4876    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121    0.2028    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -0.2485    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.4159    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -2.4612    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -2.9326    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.5595    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.4608    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.3688    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.5197    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.5070   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.3778   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.6225   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -1.5508   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536   -0.2339   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.6890   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0180   -1.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    1.1931   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    2.3579   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    2.7569   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298    3.5830    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    4.8853    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9798    3.6546    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    2.7909    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    3.2546   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813    1.6479    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    1.2849    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600   -0.4560    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894    0.8759   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247    1.2128   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -0.4005   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.4210    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -1.6113    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -2.1911   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -3.3672    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -3.8214   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -3.1487   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8514    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.9429    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    0.5405    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.0297   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.4925   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.6367    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.4648   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.5632   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -2.1853   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.4243   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -0.8247    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -2.6295    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308   -1.7907    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -2.3745   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -0.8467   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295    1.0714   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    1.5184   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434    2.1682   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    3.2615   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    3.2144    0.1262 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  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  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
M  END


  Mrv1652301171918382D          

 23 22  0  0  0  0            999 V2000
 9981.3167 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0302 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7458 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.4593 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1749 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8899 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6046 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4301 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1448 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8596 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6852 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3999 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1147 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8294 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5463 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2612 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.6011 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8855 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1720 9984.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9978.4564 9984.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.7388 9984.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.0253 9984.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8855 9985.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220674

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

> <INCHI_KEY>
KQXDGUVSAAQARU-HZJYTTRNSA-N

> <FORMULA>
C20H37NO2

> <MOLECULAR_WEIGHT>
323.5133

> <EXACT_MASS>
323.282429433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.410886059353125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.148508234333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.47384261938588

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.469626555316175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086129187290516

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
101.52999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleamide mea

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JAN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-19         0                                  
HETATM    1  C   UNK     0    8631.7918637.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8633.1238636.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8634.4598637.642   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8635.7918636.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8637.1268637.642   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8638.4618636.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8639.7958637.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8641.3368637.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8642.6708636.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8644.0058637.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8645.5468637.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8646.8808636.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8648.2148637.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8649.5488636.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8650.8868637.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8652.2218636.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8630.4558636.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8629.1208637.642   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8627.7888636.874   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8626.4528637.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8625.1128636.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8623.7818637.642   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8629.1208639.183   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
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                                                       
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                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
(9Z,12Z)-N-(2-Hydroxyethyl)octadeca-9,12-dien-1-amide	ChEBI
Anandamide (18:2, N-6)	ChEBI
Linoleamide mea	ChEBI
Linoleic ethanolamide	ChEBI
Linoleoyl monoethanolamide	ChEBI
Monoethanolamine linoleic acid amide	ChEBI
N-(2-Hydroxyethyl)-9,12-octadecadienamide	ChEBI
N-(2-Hydroxyethyl)linoleamide	ChEBI
N-(9Z,12Z-Octadecadienoyl)-ethanolamine	ChEBI
N-cis-9-cis-12-Octadecadienoylethanolamine	ChEBI
Monoethanolamine linoleate amide	Generator
LEA	HMDB
N-(2-Hydroxyethyl)-linoleamide	HMDB
Linoleoylethanolamide	HMDB
Linoleoyl ethanolamide	MeSH

Chemical Formula

C₂₀H₃₇NO₂

Average Mass

323.5133 Da

Monoisotopic Mass

323.28243 Da

IUPAC Name

(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

Traditional Name

linoleamide mea

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO

InChI Identifier

InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

InChI Key

KQXDGUVSAAQARU-HZJYTTRNSA-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 n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-(polyunsaturated fatty acyl)ethanolamine (CHEBI:64032 )
N-(long-chain-acyl)ethanolamine (CHEBI:64032 )
N-acyl ethanolamines (endocannabinoids) (LMFA08040004 )

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	6.26	ALOGPS
logP	5.15	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.47	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	101.53 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012252

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028893

KNApSAcK ID

Not Available

Chemspider ID

4446566

KEGG Compound ID

Not Available

BioCyc ID

CPD6666-4

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283446

PDB ID

Not Available

ChEBI ID

64032

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid (NP0220674)

MOL for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

3D MOL for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

3D SDF for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

3D-SDF for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

PDB for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

3D PDB for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

SMILES for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

INCHI for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

Structure for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)

3D Structure for NP0220674 ((9z,12z)-n-(2-hydroxyethyl)octadeca-9,12-dienimidic acid)