NP-MRD: Showing NP-Card for methyl 15-oxotetracos-18-enoate (NP0280438)

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Record Information

Version

2.0

Created at

2022-09-09 06:14:09 UTC

Updated at

2022-09-09 06:14:09 UTC

NP-MRD ID

NP0280438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 15-oxotetracos-18-enoate

Description

Methyl 15-oxotetracos-18-enoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. methyl 15-oxotetracos-18-enoate is found in Cuspidaria convoluta. Based on a literature review very few articles have been published on methyl 15-oxotetracos-18-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208142D          

 28 27  0  0  0  0            999 V2000
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 74 73  0  0  0  0  0  0  0  0999 V2000
   -7.8905    1.0632   -2.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    1.2821   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950    0.0708   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1116    0.1398    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0202    0.2682    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    1.4282    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    1.4742    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    0.2791    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.2831    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -0.9316    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -2.0272   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.8115    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -1.1930    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.0879    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -1.7927    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.3513   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -2.1864   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -2.0582    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -0.6556    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -0.0413   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.7493   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.9477   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.2212   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.2421    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    2.2360    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810    3.2594    1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327    2.0751   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997    2.9944   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    2.0109   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1577    0.2377   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8140    0.7523   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2348    1.5844   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8349    2.1767   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7684   -0.1270   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983   -0.8625   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    1.0550    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7904   -0.7178    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5489    0.2420    2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461   -0.7111    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595    2.4224    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    2.4798    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5971   -0.6295    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.3340    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    1.2081    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    0.3325   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.6121   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.1705   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.2845    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -0.6596    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.4070    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.0265    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -2.9039    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.6927    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.2652   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -1.3539   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -3.2613   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9093   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -2.5992    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -2.6951   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -0.5983    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.0173    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    1.0314   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1821   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -0.1632   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -1.7440   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.6891   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -1.5724   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891    0.7949   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.0810   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    0.8984    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    1.8826   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6302    2.3757    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5914    3.5830    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    3.6223   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 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 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 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
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END


  Mrv1652309092208142D          

 28 27  0  0  0  0            999 V2000
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCCC(=O)CCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H46O3/c1-3-4-5-6-12-15-18-21-24(26)22-19-16-13-10-8-7-9-11-14-17-20-23-25(27)28-2/h12,15H,3-11,13-14,16-23H2,1-2H3

> <INCHI_KEY>
PKSGTDYVRFJHBZ-UHFFFAOYSA-N

> <FORMULA>
C25H46O3

> <MOLECULAR_WEIGHT>
394.64

> <EXACT_MASS>
394.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.30621813150283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 15-oxotetracos-18-enoate

> <JCHEM_LOGP>
8.417886771666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.85690836764065

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
120.41869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-oxotetracos-18-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.811  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.144  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.478  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.814  12.979   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.819  10.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15-oxotetracos-18-enoic acid	Generator

Chemical Formula

C₂₅H₄₆O₃

Average Mass

394.6400 Da

Monoisotopic Mass

394.34470 Da

IUPAC Name

methyl 15-oxotetracos-18-enoate

Traditional Name

methyl 15-oxotetracos-18-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCCC(=O)CCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C25H46O3/c1-3-4-5-6-12-15-18-21-24(26)22-19-16-13-10-8-7-9-11-14-17-20-23-25(27)28-2/h12,15H,3-11,13-14,16-23H2,1-2H3

InChI Key

PKSGTDYVRFJHBZ-UHFFFAOYSA-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
Cuspidaria convoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	8.42	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	120.42 m³·mol⁻¹	ChemAxon
Polarizability	52.31 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

162882811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 15-oxotetracos-18-enoate (NP0280438)

MOL for NP0280438 (methyl 15-oxotetracos-18-enoate)

3D MOL for NP0280438 (methyl 15-oxotetracos-18-enoate)

3D SDF for NP0280438 (methyl 15-oxotetracos-18-enoate)

3D-SDF for NP0280438 (methyl 15-oxotetracos-18-enoate)

PDB for NP0280438 (methyl 15-oxotetracos-18-enoate)

3D PDB for NP0280438 (methyl 15-oxotetracos-18-enoate)

SMILES for NP0280438 (methyl 15-oxotetracos-18-enoate)

INCHI for NP0280438 (methyl 15-oxotetracos-18-enoate)

Structure for NP0280438 (methyl 15-oxotetracos-18-enoate)

3D Structure for NP0280438 (methyl 15-oxotetracos-18-enoate)