NP-MRD: Showing NP-Card for (11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid (NP0288296)

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Record Information

Version

2.0

Created at

2022-09-09 17:56:48 UTC

Updated at

2022-09-09 17:56:48 UTC

NP-MRD ID

NP0288296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid

Description

N-(11Z,14Z)-eicosadienoylethanolamine 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, N-(11Z,14Z)-eicosadienoylethanolamine is considered to be a fatty amide. N-(11Z,14Z)-eicosadienoylethanolamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid is found in Trypanosoma brucei. Based on a literature review very few articles have been published on N-(11Z,14Z)-eicosadienoylethanolamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 66 65  0  0  0  0  0  0  0  0999 V2000
    8.3677    0.5142    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672    1.4256    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809    1.2251   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.1796   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.5272   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.8878   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -2.2314   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.2502   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.6240   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.8872   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    0.4408   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    1.4570   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.2023   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    1.2413    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.9920    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.3614    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.4626    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.7584    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -2.0512    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -1.0419   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.1263   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -0.1522    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945    0.8731   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5338    0.3611   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2689    1.4925   -1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972   -0.1344    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014   -0.0831    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    1.0637    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361    2.4727    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    1.3632    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393    1.9924   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    1.3714   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -0.9258   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -0.2770   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -0.4430    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.2742   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -2.6533   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -3.3086   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -1.4662   -3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.2085   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -2.6198   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2374   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.8047   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.4136    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.5246   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    2.4384   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    0.2112   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.9495   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    2.2651    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.5540    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.0151    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    1.7618    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.3749    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.1997    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.4258    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.4457    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -2.5789    2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924   -1.8271    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -2.0523   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4835   -3.0833   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885   -1.9020   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207    1.4510    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940    1.5512   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2482   -0.2555   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2035   -0.1320   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9249    1.7549   -0.8409 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  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
M  END

  Mrv1652309092219562D          

 25 24  0  0  0  0            999 V2000
    0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    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  2  0  0  0  0
 10 11  1  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
 16 17  1  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
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288296

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-

> <INCHI_KEY>
MWQCBVWCBTUPDQ-HZJYTTRNSA-N

> <FORMULA>
C22H41NO2

> <MOLECULAR_WEIGHT>
351.575

> <EXACT_MASS>
351.313729564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.399088616617036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

> <JCHEM_LOGP>
6.857249691333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.573452419364664

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469408883552032

> <JCHEM_PKA_STRONGEST_BASIC>
4.435914962905695

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
111.25369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.238   9.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.238   8.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.572   7.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.572   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.905   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.239   3.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   3.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.243   7.645   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      22.577   5.335   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.578   6.105   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                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
N-cis-11,14-Eicosadienoyl ethanolamine	ChEBI

Chemical Formula

C₂₂H₄₁NO₂

Average Mass

351.5750 Da

Monoisotopic Mass

351.31373 Da

IUPAC Name

(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

Traditional Name

(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-

InChI Key

MWQCBVWCBTUPDQ-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

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

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

fatty amide (CHEBI:73733 )
N-acylethanolamine (CHEBI:73733 )
N-(polyunsaturated fatty acyl)ethanolamine (CHEBI:73733 )
N-acyl ethanolamines (endocannabinoids) (LMFA08040002 )

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	6.86	ChemAxon
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	4.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	111.25 m³·mol⁻¹	ChemAxon
Polarizability	45.4 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

4446564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283444

PDB ID

Not Available

ChEBI ID

73733

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid (NP0288296)

MOL for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

3D MOL for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

3D SDF for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

3D-SDF for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

PDB for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

3D PDB for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

SMILES for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

INCHI for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

Structure for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)

3D Structure for NP0288296 ((11z,14z)-n-(2-hydroxyethyl)icosa-11,14-dienimidic acid)