NP-MRD: Showing NP-Card for 10-Pentadecenoic acid (NP0023405)

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Record Information

Version

2.0

Created at

2021-01-06 08:29:18 UTC

Updated at

2021-07-15 17:41:39 UTC

NP-MRD ID

NP0023405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-Pentadecenoic acid

Provided By

NPAtlas

Description

10Z-Pentadecenoic acid, also known as 15:1 N-5 cis or 10Z-pentadecenoate, 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. 10Z-Pentadecenoic acid 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. 10-Pentadecenoic acid is found in Pyrococcus furiosus. Based on a literature review very few articles have been published on 10Z-Pentadecenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

 45 44  0  0  0  0            999 V2000
   -6.1853    1.8143    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.3979   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6077    0.2458   -0.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3959    0.7346   -0.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0144    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.7029    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.8496    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2329   -0.3058    1.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4433   -0.4156    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7595   -1.7874   -0.1464 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9392   -1.8904   -1.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2613   -1.5418   -0.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6052   -0.1986   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3998    0.9333   -1.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7933    2.2061   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    3.2636   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    2.2139    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    2.0013    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    1.9937    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.5615   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -0.2024    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.0316   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    0.8451   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -0.8345   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4825   -2.2497    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3428    1.0339   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9184    1.2363 H   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
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 14 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END

     RDKit          3D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -6.1853    1.8143    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.3979   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.2458   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.7346   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0144    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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M  END


  Mrv1652306242105413D          

 45 44  0  0  0  0            999 V2000
   -6.1853    1.8143    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.3979   -0.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3959    0.7346   -0.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0144    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6736    3.2636   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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 17 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023405

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-

> <INCHI_KEY>
APXSAEQXOXTDAM-WAYWQWQTSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.208565780087277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-pentadec-10-enoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.450092456

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.59919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-pentadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -6.1853    1.8143    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.3979   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.2458   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.7346   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0144    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.7029    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.8496    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.3058    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4156    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.7874   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.8904   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -1.5418   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.1986   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.9333   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.2061   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    3.2636   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    2.2139    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    2.0013    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    1.9937    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.5615   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -0.2024    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.0316   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    0.8451   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -0.8345   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.7991    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8376   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    0.0160    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.2253    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -0.3616   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -1.9563    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.7454    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -0.9658    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    0.1828    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.1272   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.4439    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.1847   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -2.9968   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -1.4146   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -1.9227   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -2.2497    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -0.2278    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.0631    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.7900   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.0339   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9184    1.2363 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.185   1.814   0.275  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.876   0.398  -0.104  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.608   0.246  -0.875  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.396   0.735  -0.104  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.218  -0.014   1.163  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.123  -0.703   1.377  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.972  -0.850   0.482  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.233  -0.306   1.214  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.443  -0.416   0.275  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.760  -1.787  -0.146  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.939  -1.890  -1.039  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.261  -1.542  -0.538  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.605  -0.199  -0.043  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.400   0.933  -1.006  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.793   2.206  -0.338  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.674   3.264  -1.035  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.255   2.214   0.952  0.00  0.00           O+0
HETATM   18  H   UNK     0      -6.035   2.001   1.374  0.00  0.00           H+0
HETATM   19  H   UNK     0      -7.265   1.994   0.099  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.606   2.562  -0.299  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.835  -0.202   0.838  0.00  0.00           H+0
HETATM   22  H   UNK     0      -6.696  -0.032  -0.710  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.660   0.845  -1.804  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.461  -0.835  -1.081  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.639   1.799   0.221  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.497   0.838  -0.714  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.030   0.016   1.936  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.088  -1.225   2.353  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.022  -0.362  -0.478  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.727  -1.956   0.338  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.125   0.745   1.508  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.481  -0.966   2.082  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.214   0.183   0.754  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.091   0.127  -0.674  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.933  -2.444   0.759  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.874  -2.185  -0.718  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.987  -2.997  -1.353  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.711  -1.415  -2.050  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.057  -1.923  -1.282  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.482  -2.250   0.346  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.789  -0.228   0.037  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.348   0.063   0.976  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.963   0.790  -1.955  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.343   1.034  -1.307  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.181   1.918   1.236  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   21   22                                             
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   25   26                                             
CONECT    5    4    6   27                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   29   30                                             
CONECT    8    7    9   31   32                                             
CONECT    9    8   10   33   34                                             
CONECT   10    9   11   35   36                                             
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   39   40                                             
CONECT   13   12   14   41   42                                             
CONECT   14   13   15   43   44                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   45                                                       
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

RDKit          3D

45 44  0  0  0  0  0  0  0  0999 V2000
   -6.1853    1.8143    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    0.3979   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.2458   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.7346   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -0.0144    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -0.7029    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.8496    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.3058    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4156    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.7874   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.8904   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -1.5418   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.1986   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.9333   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.2061   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    3.2636   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    2.2139    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    2.0013    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    1.9937    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.5615   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -0.2024    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.0316   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    0.8451   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -0.8345   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.7991    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8376   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    0.0160    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.2253    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -0.3616   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -1.9563    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.7454    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -0.9658    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    0.1828    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.1272   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.4439    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.1847   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -2.9968   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -1.4146   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -1.9227   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -2.2497    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -0.2278    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.0631    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628    0.7900   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.0339   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9184    1.2363 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
15:1 N-5 cis	ChEBI
C15:1 N-5 cis	ChEBI
10Z-Pentadecenoate	Generator

Chemical Formula

C₁₅H₂₈O₂

Average Mass

240.3870 Da

Monoisotopic Mass

240.20893 Da

IUPAC Name

(10Z)-pentadec-10-enoic acid

Traditional Name

(10Z)-pentadec-10-enoic acid

CAS Registry Number

Not Available

SMILES

CCCC\C=C/CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-

InChI Key

APXSAEQXOXTDAM-WAYWQWQTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Arabidopsis thaliana	KNApSAcK Database	22123792
Pyrococcus furiosus	NPAtlas	9098079

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

Not Available

Substituents

Not Available

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	6.21	ALOGPS
logP	5.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.02	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	12	ChemAxon
Refractivity	73.6 m³·mol⁻¹	ChemAxon
Polarizability	30.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon