NP-MRD: Showing NP-Card for pentacos-18-enoic acid (NP0234848)

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Record Information

Version

2.0

Created at

2022-09-06 17:08:47 UTC

Updated at

2022-09-06 17:08:47 UTC

NP-MRD ID

NP0234848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentacos-18-enoic acid

Description

18-Pentacosenoic acid 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. pentacos-18-enoic acid is found in Mycale laevis. 18-Pentacosenoic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519422D          

 27 26  0  0  0  0            999 V2000
    7.0421   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    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
   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
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
M  END

     RDKit          3D

 75 74  0  0  0  0  0  0  0  0999 V2000
    9.3817    1.3488   -3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    0.2890   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    0.5624   -3.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -0.4808   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   -0.4938   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -1.5888   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.3412   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.1699    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.2122    2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    0.0038    2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.5148    3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.9119    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.5498    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.6112    3.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.6340    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3437    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.3686    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.5785    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    1.2959    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    1.5702   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.2749   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282    0.5582   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6219   -0.7163   -2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3854   -1.6581   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6490   -1.1328   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287   -0.0093   -1.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4131   -1.9784   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    2.3014   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5127    1.0757   -4.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033    1.4261   -3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950   -0.7130   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    0.3776   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    0.4800   -4.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    1.5622   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -1.4767   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.1915   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.4516   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   -0.6376   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -2.5576   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.6442    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.2978   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -1.0295    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -2.0498    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.6912    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -0.1179    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.8486    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.2646    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    1.3916    3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.0217    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.6405    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.8708    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    2.4428    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    1.1482    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.3243    4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.2400    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -1.2826    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -1.2913    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.2647    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.3823    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.2413    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.4065    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.1879   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.7608    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.2788    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8353    2.1786    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    2.2105   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -0.1932   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.3296   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1269    1.1524   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185    1.2080   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.1914   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2476   -0.4591   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -2.5470   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8121   -2.0740   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781   -2.7383   -0.0628 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  1  0
  7  8  2  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  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 27  1  0
 25 26  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 27 75  1  0
M  END


  Mrv1533004171519422D          

 27 26  0  0  0  0            999 V2000
    7.0421   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    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
   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
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
M  END
> <DATABASE_ID>
NP0234848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC=CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h7-8H,2-6,9-24H2,1H3,(H,26,27)

> <INCHI_KEY>
QCAVRTSKUQMCEY-UHFFFAOYSA-N

> <FORMULA>
C25H48O2

> <MOLECULAR_WEIGHT>
380.657

> <EXACT_MASS>
380.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.64857153176891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacos-18-enoic acid

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
9.895779106

> <ALOGPS_LOGS>
-7.36

> <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>
119.60919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacos-18-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.145  19.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.145  18.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.479  17.599   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.479  16.059   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.813  15.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.813  13.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.146  12.979   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  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+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                                                       
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
18-Pentacosenoate	Generator
Pentacos-18-enoate	Generator

Chemical Formula

C₂₅H₄₈O₂

Average Mass

380.6570 Da

Monoisotopic Mass

380.36543 Da

IUPAC Name

pentacos-18-enoic acid

Traditional Name

pentacos-18-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC=CCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h7-8H,2-6,9-24H2,1H3,(H,26,27)

InChI Key

QCAVRTSKUQMCEY-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
Mycale laevis	LOTUS Database	35616633

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

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	9.64	ALOGPS
logP	9.9	ChemAxon
logS	-7.4	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	22	ChemAxon
Refractivity	119.61 m³·mol⁻¹	ChemAxon
Polarizability	52.65 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

73721022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentacos-18-enoic acid (NP0234848)

MOL for NP0234848 (pentacos-18-enoic acid)

3D MOL for NP0234848 (pentacos-18-enoic acid)

3D SDF for NP0234848 (pentacos-18-enoic acid)

3D-SDF for NP0234848 (pentacos-18-enoic acid)

PDB for NP0234848 (pentacos-18-enoic acid)

3D PDB for NP0234848 (pentacos-18-enoic acid)

SMILES for NP0234848 (pentacos-18-enoic acid)

INCHI for NP0234848 (pentacos-18-enoic acid)

Structure for NP0234848 (pentacos-18-enoic acid)

3D Structure for NP0234848 (pentacos-18-enoic acid)