NP-MRD: Showing NP-Card for 14-icosadienoic acid 11 (NP0276110)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 00:04:40 UTC

Updated at

2022-09-09 00:04:40 UTC

NP-MRD ID

NP0276110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-icosadienoic acid 11

Description

Eicosadienoic acid, also known as 11,14-eicosadienoate or delta11,14-20:2, 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. Eicosadienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Eicosadienoic acid, with regard to humans, has been found to be associated with the diseases such as colorectal cancer; eicosadienoic acid has also been linked to the inborn metabolic disorder isovaleric acidemia. 14-icosadienoic acid 11 is found in Arbacia punctulata and Cannabis sativa. An icosadienoic acid with double bonds at positions 11 and 14 (both Z).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    8.5047    0.9758    1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728    0.4877    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872    0.6366    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.1876   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -1.2176    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -1.9542    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -1.5859   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2658   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.3307   -2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.0652   -2.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.5923   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.3122   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    0.1551   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.2131    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.6734    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.0411    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -0.2869    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038   -0.9734    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -0.1776    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666    1.1398    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872    2.1252    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1723    1.3291    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5585    2.0548    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850    0.4020    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705    0.7254    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373   -0.5809    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    1.1402    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    0.0473   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.7030   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    0.9110    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    0.3376   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -1.2711    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.8482   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -3.0465    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -2.3969   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.0086   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    0.5766   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.7015   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0006   -4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.5417   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.9803   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -0.2715   -3.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.3544   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    1.1878   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.5025   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.8039    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -0.8347    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.7537    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.8813    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.4920    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.0484    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    0.5749   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -1.0750   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -1.1427   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -1.9557    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3556   -0.7354    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175   -0.1163    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613    1.3236    1.4962 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 22  1  0
 20 21  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
M  END


  Mrv1652304272018552D          

 22 21  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -9.2881    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  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-

> <INCHI_KEY>
XSXIVVZCUAHUJO-HZJYTTRNSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.4986

> <EXACT_MASS>
308.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93907978229116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,14Z)-icosa-11,14-dienoic acid

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
7.311014124333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.72079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosadienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850 -14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.160 -16.004   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.850 -17.338   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                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
(11Z,14Z)-Eicosa-11,14-dienoic acid	ChEBI
(11Z,14Z)-Eicosadienoic acid	ChEBI
(11Z,14Z)-Icosa-11,14-dienoic acid	ChEBI
11,14-Eicosadienoic acid	ChEBI
11,14-Icosadienoic acid	ChEBI
(11Z,14Z)-Eicosa-11,14-dienoate	Generator
(11Z,14Z)-Eicosadienoate	Generator
(11Z,14Z)-Icosa-11,14-dienoate	Generator
11,14-Eicosadienoate	Generator
11,14-Icosadienoate	Generator
Eicosadienoate	Generator
11, 14-Icosadienoate	HMDB
11, 14-Icosadienoic acid	HMDB
11,14-trans-Eicosadienoic acid	HMDB
delta11,14-20:2	HMDB
Eicosa-11,14-dienoic acid	HMDB
Eicosa-11,14-dienoic acid, (Z,Z)-isomer	HMDB
N-6 Eicosadienoic acid	HMDB
Dihomolinoleate	HMDB
(11Z,14Z)-Icosadienoate	HMDB
(11Z,14Z)-11,14-Eicosadienate	HMDB
(11Z,14Z)-11,14-Eicosadienic acid	HMDB
(11Z,14Z)-11,14-Eicosadienoate	HMDB
(11Z,14Z)-11,14-Eicosadienoic acid	HMDB
11,14-all-cis-Eicosadienoate	HMDB
11,14-all-cis-Eicosadienoic acid	HMDB
11-cis,14-cis-Eicosadienoate	HMDB
11-cis,14-cis-Eicosadienoic acid	HMDB
Bishomolinoleate	HMDB
Bishomolinoleic acid	HMDB
Dihomo-linoleate (20:2n6)	HMDB
Dihomo-linoleic acid (20:2n6)	HMDB
FA(20:2(11Z,14Z))	HMDB
Homo-gamma-linoleate	HMDB
Homo-gamma-linoleic acid	HMDB
Homo-γ-linoleate	HMDB
Homo-γ-linoleic acid	HMDB
all-cis-11,14-Eicosadienoate	HMDB
all-cis-11,14-Eicosadienoic acid	HMDB
cis,cis-Eicosa-11,14-dienoate	HMDB
cis,cis-Eicosa-11,14-dienoic acid	HMDB
cis,cis-delta11,14-Eicosadienoate	HMDB
cis,cis-delta11,14-Eicosadienoic acid	HMDB
cis,cis-Δ11,14-eicosadienoate	HMDB
cis,cis-Δ11,14-eicosadienoic acid	HMDB
cis-11,cis-14-Eicosadienoate	HMDB
cis-11,cis-14-Eicosadienoic acid	HMDB
delta11,14-Eicosadienoate	HMDB
delta11,14-Eicosadienoic acid	HMDB
Δ11,14-eicosadienoate	HMDB
Δ11,14-eicosadienoic acid	HMDB
FA(20:2n6)	HMDB
Eicosadienoic acid	ChEBI

Chemical Formula

C₂₀H₃₆O₂

Average Mass

308.4986 Da

Monoisotopic Mass

308.27153 Da

IUPAC Name

(11Z,14Z)-icosa-11,14-dienoic acid

Traditional Name

eicosadienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-

InChI Key

XSXIVVZCUAHUJO-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
Arbacia punctulata	LOTUS Database	35616633
Cannabis sativa	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
Straight chain fatty acid
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

icosadienoic acid (CHEBI:73731 )
Unsaturated fatty acids (C16525 )
Polyunsaturated fatty acids (C16525 )

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	7.83	ALOGPS
logP	7.31	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	97.72 m³·mol⁻¹	ChemAxon
Polarizability	39.94 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

HMDB0005060

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012619

KNApSAcK ID

Not Available

Chemspider ID

4944228

KEGG Compound ID

C16525

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439848

PDB ID

Not Available

ChEBI ID

73731

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-icosadienoic acid 11 (NP0276110)

MOL for NP0276110 (14-icosadienoic acid 11)

3D MOL for NP0276110 (14-icosadienoic acid 11)

3D SDF for NP0276110 (14-icosadienoic acid 11)

3D-SDF for NP0276110 (14-icosadienoic acid 11)

PDB for NP0276110 (14-icosadienoic acid 11)

3D PDB for NP0276110 (14-icosadienoic acid 11)

SMILES for NP0276110 (14-icosadienoic acid 11)

INCHI for NP0276110 (14-icosadienoic acid 11)

Structure for NP0276110 (14-icosadienoic acid 11)

3D Structure for NP0276110 (14-icosadienoic acid 11)