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Showing NP-Card for 5Z-Dodecenoic acid (NP0000455)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:58:07 UTC
NP-MRD IDNP0000455
Secondary Accession NumbersNone
Natural Product Identification
Common Name5Z-Dodecenoic acid
Description5Z-Dodecenoic acid, also known as 5-dodecenoic acid or 5-dodecenoate, is a monounsaturated fatty acid that has a C12 chain as a backbone and a cis double bond at the C5 position. 5-Dodecenoic acid is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, 5-dodecenoic acid is considered to be a fatty acid lipid molecule. 5-Dodecenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Within the cell, 5-dodecenoic acid is primarily located in the cytoplasm and in the membrane (predicted from logP). It can also be found in the extracellular space. An increase of 5-dodecenoic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders (PMID: 7586519 ). 5-Dodecenoic acid is an intermediate of unsaturated fatty acid oxidation.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000455 (5Z-Dodecenoic acid)


  Mrv1652305271900002D          

 14 13  0  0  0  0            999 V2000
 9998.5345 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2495 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0752 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7888 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5043 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2199 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9335 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6491 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3647 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8198 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1050 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3902 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6752 9999.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.390210000.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  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  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
 12 14  2  0  0  0  0
M  END
Download

3D MOL for NP0000455 (5Z-Dodecenoic acid)

HMDB0000529
     RDKit          3D
5Z-Dodecenoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8145    1.6935   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.2976    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.5977   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.0926    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -1.0750    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -0.5823    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.5418    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.2230   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.1625   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.6998    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.1181   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077    0.4342    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    0.5567    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    0.8171   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    1.6526   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    2.1273    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    2.3436   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    0.3649    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -0.1287   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -0.6532   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.6241    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.0827    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.8883    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.0567    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -1.1043   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -0.6278    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.4522    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.5949    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -2.0258   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.8814   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.1196   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.7670   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    0.5154    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.1344   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.1681   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    1.6576   -1.3604 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  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
M  END
Download

3D SDF for NP0000455 (5Z-Dodecenoic acid)


  Mrv1652305271900002D          

 14 13  0  0  0  0            999 V2000
 9998.5345 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2495 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0752 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7888 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5043 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2199 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9335 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6491 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3647 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8198 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1050 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3902 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6752 9999.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.390210000.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  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  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
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-

> <INCHI_KEY>
IJBFSOLHRKELLR-FPLPWBNLSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.527611033178438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-dodec-5-enoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.116386461

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.7962

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-5-dodecenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0000455 (5Z-Dodecenoic acid)

HMDB0000529
     RDKit          3D
5Z-Dodecenoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8145    1.6935   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.2976    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.5977   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.0926    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -1.0750    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -0.5823    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -1.5418    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.2230   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.1625   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.6998    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.1181   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8077    0.4342    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    0.5567    1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    0.8171   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    1.6526   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    2.1273    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    2.3436   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    0.3649    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -0.1287   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -0.6532   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.6241    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -0.0827    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.8883    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.0567    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -1.1043   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -0.6278    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.4522    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -2.5949    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -2.0258   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2971    0.8814   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.1196   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.7670   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    0.5154    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.1344   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.1681   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    1.6576   -1.3604 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  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
M  END
Download

PDB for NP0000455 (5Z-Dodecenoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    8663.9318665.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.2668666.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.8078666.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.1398665.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.4758666.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.8108665.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.1438666.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8673.4788665.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.8148666.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.5978666.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.2638665.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.9288666.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8658.5948665.521   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8659.9288667.831   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
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                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for NP0000455 (5Z-Dodecenoic acid)

COMPND    HMDB0000529
HETATM    1  C1  UNL     1       4.815   1.694  -0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.102   0.298   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.905  -0.598  -0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.668  -0.093   0.611  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.549  -1.075   0.245  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.247  -0.582   0.910  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.775  -1.542   0.510  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.846  -1.223  -0.167  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.083   0.162  -0.574  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.402   0.700   0.007  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.568  -0.118  -0.505  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.808   0.434   0.070  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.928   0.557   1.302  1.00  0.00           O  
HETATM   14  O2  UNL     1      -6.837   0.817  -0.774  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.612   1.653  -1.418  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.936   2.127   0.180  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.689   2.344  -0.118  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.353   0.365   1.259  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.956  -0.129  -0.355  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.801  -0.653  -1.180  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.113  -1.624   0.296  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.821  -0.083   1.706  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.328   0.888   0.277  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.855  -2.057   0.647  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.395  -1.104  -0.848  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.477  -0.628   2.012  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.147   0.452   0.655  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.593  -2.595   0.820  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.586  -2.026  -0.437  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.297   0.881  -0.474  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.318   0.120  -1.693  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.511   1.767  -0.155  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.347   0.515   1.106  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.605  -0.134  -1.631  1.00  0.00           H  
HETATM   35  H21 UNL     1      -4.493  -1.168  -0.193  1.00  0.00           H  
HETATM   36  H22 UNL     1      -6.771   1.658  -1.360  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   13   14
CONECT   14   36
END
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SMILES for NP0000455 (5Z-Dodecenoic acid)

CCCCCC\C=C/CCCC(O)=O
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INCHI for NP0000455 (5Z-Dodecenoic acid)

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-
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View in JSmol
Synonyms
ValueSource
5Z-DodecenoateGenerator
cis-5-Dodecanoic acidHMDB
cis-5-DodecanoateHMDB
5-DodecenoateHMDB
(Z)-5-DodecenoateHMDB
(Z)-5-Dodecenoic acidHMDB
cis-5-DodecenoateHMDB
cis-5-Dodecenoic acidHMDB
5-Dodecenoic acid, (e)-isomerHMDB
(Z)-Dodec-5-enoic acidHMDB
(Z)-Dodec-5-enoateHMDB
5-Dodecenoic acidHMDB
FA(12:1(5Z))HMDB
LauroleinateHMDB
Chemical FormulaC12H22O2
Average Mass198.3019 Da
Monoisotopic Mass198.16198 Da
IUPAC Name(5Z)-dodec-5-enoic acid
Traditional Namecis-5-dodecenoic acid
CAS Registry Number2430-94-6
SMILES
CCCCCC\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-
InChI KeyIJBFSOLHRKELLR-FPLPWBNLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aquilaria sinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9.12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.76ALOGPS
logP4.12ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.8 m³·mol⁻¹ChemAxon
Polarizability24.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000529
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022097
KNApSAcK IDNot Available
Chemspider ID4471803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5514
PubChem Compound5312378
PDB IDNot Available
ChEBI ID86595
Good Scents IDrw1587421
References
General References
  1. Onkenhout W, Venizelos V, van der Poel PF, van den Heuvel MP, Poorthuis BJ: Identification and quantification of intermediates of unsaturated fatty acid metabolism in plasma of patients with fatty acid oxidation disorders. Clin Chem. 1995 Oct;41(10):1467-74. [PubMed:7586519 ]
  2. Henry GE, Momin RA, Nair MG, Dewitt DL: Antioxidant and cyclooxygenase activities of fatty acids found in food. J Agric Food Chem. 2002 Apr 10;50(8):2231-4. doi: 10.1021/jf0114381. [PubMed:11929276 ]