NP-MRD: Showing NP-Card for (11e)-2-heptyl-10-oxononadec-11-enoic acid (NP0244656)

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Record Information

Version

2.0

Created at

2022-09-07 05:30:35 UTC

Updated at

2022-09-07 05:30:35 UTC

NP-MRD ID

NP0244656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11e)-2-heptyl-10-oxononadec-11-enoic acid

Description

Ficulinic acid a, also known as ficulinate a, 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. (11e)-2-heptyl-10-oxononadec-11-enoic acid is found in Suberites ficus. (11e)-2-heptyl-10-oxononadec-11-enoic acid was first documented in 1986 (PMID: 3734814). Based on a literature review very few articles have been published on Ficulinic acid a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207302D          

 29 28  0  0  0  0            999 V2000
    5.0901   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 77 76  0  0  0  0  0  0  0  0999 V2000
    8.6451    2.7220    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    2.9692    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    2.8062   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.4375   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    0.8693   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -0.4100   -2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -1.6452   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -1.7833   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -2.7586   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -2.9449   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -3.9045   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -2.1177    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -1.3309   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.1974   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -1.3400   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -2.3359   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -1.7292   -2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -0.8072   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.4121   -0.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8720   -0.2538    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -0.6145    2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.4647    2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592    1.1360    2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    1.8579    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    2.9609    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    3.9973    2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -2.5559   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -2.8407   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -3.3664    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.8114    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    2.8038   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392    3.5598    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    2.3404    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    4.0337    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    3.5249   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.0742    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.7464    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126    1.4934   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040    1.6048   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    0.6565   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514   -0.2362   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -0.5904   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -1.7997   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -2.5193   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -1.1690   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -3.3989   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -2.7745    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -1.4478    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.6271    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.6799   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.8332   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.8940   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.6472   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.8004   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.9460   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -3.0379   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.0976   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -2.5251   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -0.4946   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.0997   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.7609    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    0.5253    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388    0.2009    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931   -1.5148    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.9881    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0638    0.1086    4.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.2590    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    1.8963    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649    0.4616    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455    2.4139    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5147    1.2933    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    3.4667    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2900    2.5989    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    5.0103    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    3.8752    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343    3.8534    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698   -3.5590    0.9016 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
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 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  1  0
 19 27  1  0
 27 29  1  0
 27 28  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
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  7 44  1  0
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  9 46  1  0
 12 47  1  0
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 26 75  1  0
 26 76  1  0
 29 77  1  0
M  END


  Mrv1652309072207302D          

 29 28  0  0  0  0            999 V2000
    5.0901   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    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
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\C(=O)CCCCCCCC(CCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+

> <INCHI_KEY>
MZFOIBHOHIMICN-RELWKKBWSA-N

> <FORMULA>
C26H48O3

> <MOLECULAR_WEIGHT>
408.667

> <EXACT_MASS>
408.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.355724339937524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-2-heptyl-10-oxononadec-11-enoic acid

> <JCHEM_LOGP>
9.619292805333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1809395130723415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.644581497063221

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
124.80179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-2-heptyl-10-oxononadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.502  19.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.835  18.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.835  17.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.169  16.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.169  14.726   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.503  13.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.503  12.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.836  11.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.170   7.796   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.839   7.796   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      28.173   7.026   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.506   7.026   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   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   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
Ficulinate a	Generator

Chemical Formula

C₂₆H₄₈O₃

Average Mass

408.6670 Da

Monoisotopic Mass

408.36035 Da

IUPAC Name

(11E)-2-heptyl-10-oxononadec-11-enoic acid

Traditional Name

(11E)-2-heptyl-10-oxononadec-11-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C(=O)CCCCCCCC(CCCCCCC)C(O)=O

InChI Identifier

InChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+

InChI Key

MZFOIBHOHIMICN-RELWKKBWSA-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
Suberites ficus	LOTUS Database	35616633

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

Substituents

Long-chain fatty acid
Branched fatty acid
Keto fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	9.62	ChemAxon
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	124.8 m³·mol⁻¹	ChemAxon
Polarizability	53.36 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

4942957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guyot M, Durgeat M, Morel E: Ficulinic acid A and B, two novel cytotoxic straight-chain acids from the sponge Ficulina ficus. J Nat Prod. 1986 Mar-Apr;49(2):307-9. doi: 10.1021/np50044a018. [PubMed:3734814 ]
LOTUS database [Link]

Showing NP-Card for (11e)-2-heptyl-10-oxononadec-11-enoic acid (NP0244656)

MOL for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

3D MOL for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

3D SDF for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

3D-SDF for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

PDB for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

3D PDB for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

SMILES for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

INCHI for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

Structure for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)

3D Structure for NP0244656 ((11e)-2-heptyl-10-oxononadec-11-enoic acid)