NP-MRD: Showing NP-Card for trans-13-docosenoic acid (NP0216397)

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Record Information

Version

2.0

Created at

2022-09-05 16:20:23 UTC

Updated at

2022-09-05 16:20:23 UTC

NP-MRD ID

NP0216397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-13-docosenoic acid

Description

Erucic acid, also known as erucate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Erucic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652310011600502D          

 26 25  0  0  0  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    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 O   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
    4.0441    4.8099    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

 66 65  0  0  0  0  0  0  0  0999 V2000
   -9.4648   -1.1357    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5081   -0.4151    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -1.4858   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.2433   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245   -0.5595   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    0.8588   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.5321   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.8681    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    1.5990    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.9701    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.6727    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.0671    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -0.3705    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.6029   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.0680   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.4443    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    0.2406    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.0340   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993    0.6223   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091    0.1328   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -0.1095    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784   -1.2765    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -2.1310    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -1.4387    2.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306   -1.5718    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0387   -1.9090    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0843   -0.3287    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628    0.0473    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    0.4022    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9145   -2.0538   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280   -2.3026    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347   -0.6501   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9658   -2.2180   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.6738   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -1.1431   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    1.3940   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774    1.0889   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    2.5720   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    1.4842   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.8842    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.1876    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    2.6550    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -0.0821   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    2.7723    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.6007   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0915    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.6750    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.7988    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.8999    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.2771   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -1.6919   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.1809   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    1.1712   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.2027    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.5225    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    1.3780    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    0.0337    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.0806   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    0.4712   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6769    0.7042   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    1.7809   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9557   -0.9030   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6364    0.7059   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    0.8424    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9765   -0.1845    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -2.3451    3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  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
 21 22  1  0
 22 24  1  0
 22 23  2  0
  9 42  1  0
  8 40  1  0
  8 41  1  0
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 30  1  0
  3 31  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
M  END

  Mrv1652310011600502D          

 26 25  0  0  0  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    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 O   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
    4.0441    4.8099    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>
NP0216397

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O2/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,(H,23,24)/b10-9+

> <INCHI_KEY>
DPUOLQHDNGRHBS-MDZDMXLPSA-N

> <FORMULA>
C22H42O2

> <MOLECULAR_WEIGHT>
338.576

> <EXACT_MASS>
338.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.213285409104074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E)-docos-13-enoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.562073111

> <ALOGPS_LOGS>
-7.17

> <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>
105.80619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-13-docosenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-OCT-16         0                                  
HETATM    1  C   UNK     0      -3.120   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       7.549   8.978   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       8.883   5.128   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
Erucate	Generator
Erucic acid, sodium salt, (Z)-isomer	MeSH
Erucic acid, (e)-isomer	MeSH
Erucic acid, (Z)-isomer	MeSH
13-Docosenoic acid	MeSH
Erucic acid, potassium salt, (Z)-isomer	MeSH
trans-Brassidate	Generator

Chemical Formula

C₂₂H₄₂O₂

Average Mass

338.5760 Da

Monoisotopic Mass

338.31848 Da

IUPAC Name

(13E)-docos-13-enoic acid

Traditional Name

trans-13-docosenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H42O2/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,(H,23,24)/b10-9+

InChI Key

DPUOLQHDNGRHBS-MDZDMXLPSA-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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very 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

Unsaturated fatty acids (LMFA01030090 )

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	8.97	ALOGPS
logP	8.56	ChemAxon
logS	-7.2	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	19	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	46.21 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

Erucic acid

METLIN ID

Not Available

PubChem Compound

5282772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for trans-13-docosenoic acid (NP0216397)

MOL for NP0216397 (trans-13-docosenoic acid)

3D MOL for NP0216397 (trans-13-docosenoic acid)

3D SDF for NP0216397 (trans-13-docosenoic acid)

3D-SDF for NP0216397 (trans-13-docosenoic acid)

PDB for NP0216397 (trans-13-docosenoic acid)

3D PDB for NP0216397 (trans-13-docosenoic acid)

SMILES for NP0216397 (trans-13-docosenoic acid)

INCHI for NP0216397 (trans-13-docosenoic acid)

Structure for NP0216397 (trans-13-docosenoic acid)

3D Structure for NP0216397 (trans-13-docosenoic acid)