NP-MRD: Showing NP-Card for (13z)-docos-13-enimidic acid (NP0149902)

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Record Information

Version

2.0

Created at

2022-09-02 05:51:54 UTC

Updated at

2022-09-02 05:51:54 UTC

NP-MRD ID

NP0149902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13z)-docos-13-enimidic acid

Description

Erucamide, also known as 13-docosenamide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, erucamide is considered to be a fatty amide lipid molecule. (13z)-docos-13-enimidic acid is found in Glycine max and Pseudo-nitzschia multistriata. Erucamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05041403312D          

 26 25  0  0  0  0            999 V2000
    1.1862    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.9051    3.3784    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912    2.6121    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    1.6574   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7107    1.2147   -1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853    0.8202   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    1.3861    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    0.5708    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506   -0.8329    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.6899    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -2.0229   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.9792   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.1462   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.8607   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.2693   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.5368   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.7328   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.9026    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.9444    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.6342    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -0.7224    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.5059    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    1.4363    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    0.7238    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.2509    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2258    1.4497   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5850    1.1098   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    0.8743   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6104   -0.2206   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.4183    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714    1.4007    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    1.0459    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    0.6779   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -0.8690    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -1.3613    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.6488    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.1464    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -2.8685    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -2.5441   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.3634   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -1.5238   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.4594    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -0.7166    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    1.6051   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    1.4286   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    1.1366   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.2494   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.1732   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.8529   -2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.5791   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -2.8452    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.0148    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -0.6931    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.8484   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -2.6304    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.4898    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -1.3252    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    1.1418    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.1851   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    2.3285    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    1.7815    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    1.4942    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -0.0900    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9249   -0.2776    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -0.4504   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.3648   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    1.6614   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    1.3001   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 16 49  1  0
 15 47  1  0
 15 48  1  0
 14 45  1  0
 14 46  1  0
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 27  1  0
  5 28  1  0
  4 26  1  0
  2  1  1  0
M  END


  Mrv0541 05041403312D          

 26 25  0  0  0  0            999 V2000
    1.1862    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-

> <INCHI_KEY>
UAUDZVJPLUQNMU-KTKRTIGZSA-N

> <FORMULA>
C22H43NO

> <MOLECULAR_WEIGHT>
337.5829

> <EXACT_MASS>
337.334465003

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94775880253758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z)-docos-13-enimidic acid

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
7.814774406620737

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.735542358291404

> <JCHEM_PKA_STRONGEST_BASIC>
8.863392411963302

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
118.565

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13Z)-docos-13-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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   25                                                  
CONECT   10    9   11   26                                                  
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
13-Docosenamide	MeSH
Erucilamide	MeSH
Erucyl amide	MeSH

Chemical Formula

C₂₂H₄₃NO

Average Mass

337.5829 Da

Monoisotopic Mass

337.33447 Da

IUPAC Name

(13Z)-docos-13-enimidic acid

Traditional Name

(13Z)-docos-13-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCC(O)=N

InChI Identifier

InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-

InChI Key

UAUDZVJPLUQNMU-KTKRTIGZSA-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
Glycine max	LOTUS Database	35616633
Pseudo-nitzschia multistriata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	8.74	ALOGPS
logP	7.81	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	6.74	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.08 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	118.56 m³·mol⁻¹	ChemAxon
Polarizability	45.95 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13z)-docos-13-enimidic acid (NP0149902)

MOL for NP0149902 ((13z)-docos-13-enimidic acid)

3D MOL for NP0149902 ((13z)-docos-13-enimidic acid)

3D SDF for NP0149902 ((13z)-docos-13-enimidic acid)

3D-SDF for NP0149902 ((13z)-docos-13-enimidic acid)

PDB for NP0149902 ((13z)-docos-13-enimidic acid)

3D PDB for NP0149902 ((13z)-docos-13-enimidic acid)

SMILES for NP0149902 ((13z)-docos-13-enimidic acid)

INCHI for NP0149902 ((13z)-docos-13-enimidic acid)

Structure for NP0149902 ((13z)-docos-13-enimidic acid)

3D Structure for NP0149902 ((13z)-docos-13-enimidic acid)