NP-MRD: Showing NP-Card for Ganosporeric acid A (NP0047520)

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Record Information

Version

2.0

Created at

2022-03-17 20:41:33 UTC

Updated at

2022-03-17 20:41:33 UTC

NP-MRD ID

NP0047520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganosporeric acid A

Description

11Z-Eicosenoic acid, also known as 11-eicosenoate or 20:1, 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. 11Z-Eicosenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 11Z-Eicosenoic acid is found, on average, in the highest concentration within macadamia nuts. 11Z-Eicosenoic acid has also been detected, but not quantified in, several different foods, such as pomegranates, brassicas, black walnuts, fishes, and caraway. This could make 11Z-eicosenoic acid a potential biomarker for the consumption of these foods. Ganosporeric acid A was first documented in 2006 (PMID: 16581239). An icosenoic acid having a cis- double bond at position 11.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306522D          

 38 41  0  0  0  0            999 V2000
    1.1875    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    2.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  2  0  0  0  0
 32 18  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  2  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
M  END


  Mrv0541 05061306522D          

 38 41  0  0  0  0            999 V2000
    1.1875    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    2.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  2  0  0  0  0
 32 18  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  2  0  0  0  0
 37 26  2  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)

> <INCHI_KEY>
AKWNYHCILPEENZ-UHFFFAOYSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.6179

> <EXACT_MASS>
526.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49413376178098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.787022682333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.66120534553129

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126220832943445

> <JCHEM_PKA_STRONGEST_BASIC>
-6.988513446583705

> <JCHEM_POLAR_SURFACE_AREA>
139.71999999999997

> <JCHEM_REFRACTIVITY>
138.08149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.217   6.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.551   6.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.048  -2.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.636  -4.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.801  -0.965   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.187   3.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.316   2.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.151  -3.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.325  -2.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.550   4.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.218   4.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.524   5.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.243  -0.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.217   5.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.551   5.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.884   5.411   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.883   4.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.767   1.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.212  -1.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.657  -4.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.554   4.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.260   1.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.230   0.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.277   0.500   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.752   1.965   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.885   4.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.688  -3.070   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.706  -1.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.722   3.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.784   2.789   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.884   6.951   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.797   2.149   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.133  -5.679   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.086   4.283   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.307  -0.645   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.259   2.285   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.219   5.411   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.885   3.101   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   20                                                       
CONECT    9    8   28                                                       
CONECT   10   14   16                                                       
CONECT   11   15   16                                                       
CONECT   12   17   21                                                       
CONECT   13   18   19                                                       
CONECT   14    1   10   17                                                  
CONECT   15    2   11   26                                                  
CONECT   16   10   11   31                                                  
CONECT   17   12   14   29                                                  
CONECT   18   13   22   32                                                  
CONECT   19   13   27   28                                                  
CONECT   20    8   27   33                                                  
CONECT   21   12   30   34                                                  
CONECT   22   18   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   29   36                                                  
CONECT   26   15   37   38                                                  
CONECT   27    3    4   19   20                                             
CONECT   28    5    9   19   23                                             
CONECT   29    6   17   25   30                                             
CONECT   30    7   21   22   29                                             
CONECT   31   16                                                            
CONECT   32   18                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   26                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(11Z)-Eicosenoic acid	ChEBI
(11Z)-Icosenoic acid	ChEBI
(Z)-Eicos-11-enoic acid	ChEBI
(Z)-Icos-11-enoic acid	ChEBI
(Z)-Icosa-11-enoic acid	ChEBI
11-Eicosenoic acid	ChEBI
11-Icosenoic acid	ChEBI
20:1	ChEBI
cis-11-Eicosenoic acid	ChEBI
cis-Delta(11)-Eicosenoic acid	ChEBI
cis-Gondoic acid	ChEBI
Eicosenoic acid	ChEBI
Gondoic acid	ChEBI
Z-Delta(11)-Eicosensaeure	ChEBI
(11Z)-Eicosenoate	Generator
(11Z)-Icosenoate	Generator
(Z)-Eicos-11-enoate	Generator
(Z)-Icos-11-enoate	Generator
(Z)-Icosa-11-enoate	Generator
11-Eicosenoate	Generator
11-Icosenoate	Generator
cis-11-Eicosenoate	Generator
cis-delta(11)-Eicosenoate	Generator
cis-Δ(11)-eicosenoate	Generator
cis-Δ(11)-eicosenoic acid	Generator
cis-Gondoate	Generator
Eicosenoate	Generator
Gondoate	Generator
Z-Δ(11)-eicosensaeure	Generator
11Z-Eicosenoate	Generator
(11Z)-Icos-11-enoate	HMDB
(11Z)-Icos-11-enoic acid	HMDB
11(Z)-Eicosenoate	HMDB
11(Z)-Eicosenoic acid	HMDB
11-cis-Eicosenoate	HMDB
11-cis-Eicosenoic acid	HMDB
20:1(N-9)	HMDB
20:1n9	HMDB
cis-11-Icosenoate	HMDB
cis-11-Icosenoic acid	HMDB
FA(20:1(11Z))	HMDB
3,7,11,12,15,13-Hexaoxolanost-8-en-26-Oic acid	HMDB
3,7,11,12,15,23-hexanoxo-5alpha-Lanosta-8-en-26-Oic acid	HMDB
3,7,11,12,15,23-hexaoxo-(25R)-Lanost-8-en-26-Oic acid	HMDB
2-Methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate	Generator
3,7,11,12,15,23-Hexanoxo-5 alpha-lanosta-8-en-26-Oic acid	MeSH
Ganosporeric acid a	MeSH
Ganosporerate a	Generator

Chemical Formula

C₃₀H₃₈O₈

Average Mass

526.6179 Da

Monoisotopic Mass

526.25667 Da

IUPAC Name

2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

Traditional Name

2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

CAS Registry Number

135357-25-4

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)

InChI Key

AKWNYHCILPEENZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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

icosenoic acid (CHEBI:32425 )
Unsaturated fatty acids (C16526 )
Monounsaturated fatty acids (C16526 )
Unsaturated fatty acids (LMFA01030085 )

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	3.52	ALOGPS
logP	4.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.08 m³·mol⁻¹	ChemAxon
Polarizability	55.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002231

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eicosenoic acid

METLIN ID

6563

PubChem Compound

5282768

PDB ID

Not Available

ChEBI ID

32425

Good Scents ID

Not Available

References

General References

Bu B, Ashwood P, Harvey D, King IB, Water JV, Jin LW: Fatty acid compositions of red blood cell phospholipids in children with autism. Prostaglandins Leukot Essent Fatty Acids. 2006 Apr;74(4):215-21. [PubMed:16581239 ]

Showing NP-Card for Ganosporeric acid A (NP0047520)

MOL for NP0047520 (Ganosporeric acid A)

3D MOL for NP0047520 (Ganosporeric acid A)

3D SDF for NP0047520 (Ganosporeric acid A)

3D-SDF for NP0047520 (Ganosporeric acid A)

PDB for NP0047520 (Ganosporeric acid A)

3D PDB for NP0047520 (Ganosporeric acid A)

SMILES for NP0047520 (Ganosporeric acid A)

INCHI for NP0047520 (Ganosporeric acid A)

Structure for NP0047520 (Ganosporeric acid A)

3D Structure for NP0047520 (Ganosporeric acid A)