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Showing metabocard for trans-Dodec-2-enoic acid (HMDB0010729)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-15 12:12:16 UTC
Update Date2023-02-21 17:17:26 UTC
HMDB IDHMDB0010729
Secondary Accession Numbers
  • HMDB10729
Metabolite Identification
Common Nametrans-Dodec-2-enoic acid
DescriptionIn humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. trans-Dodec-2-enoic acid is an intermediate in fatty acid biosynthesis. Specifically, trans-Dodec-2-enoic acid is converted from (R)-3-Hydroxydodecanoic acid via two enzymes; fatty-acid Synthase and 3-Hydroxypalmitoyl- [acyl-carrier-protein] dehydratase (EC: 2.3.1.85 and EC: 4.2.1.61).
Structure
Data?1676999846
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010729 (trans-Dodec-2-enoic acid)


  Mrv0541 02241201182D          

 14 13  0  0  0  0            999 V2000
    9.2913   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2926   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7215   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0010729 (trans-Dodec-2-enoic acid)

HMDB0010729
     RDKit          3D
trans-Dodec-2-enoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.7521   -1.6790   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.2529   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.5782   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.5810    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    1.4166    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4633    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.0722    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.5805    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2235    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.4145    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.2211   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.3832   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.2274   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.6605   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.1960   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.8114    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -2.2114   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -0.2144   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.1849   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.1290   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.6088   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    1.0025    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.4563    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    2.4373   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0601   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.8282    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1372    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.5253    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.1264    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -1.6015    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.7215    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    1.2317    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.2665    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.4096    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.2140   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.8916   -0.7599 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  1  0
  9 10  1  0
 10 11  2  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
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0010729 (trans-Dodec-2-enoic acid)


  Mrv0541 02241201182D          

 14 13  0  0  0  0            999 V2000
    9.2913   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2926   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7215   -6.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0071   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -6.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010729

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+

> <INCHI_KEY>
PAWGRNGPMLVJQH-ZHACJKMWSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.211604314993327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-dodec-2-enoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.4761316073333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.77289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-dodecenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0010729 (trans-Dodec-2-enoic acid)

HMDB0010729
     RDKit          3D
trans-Dodec-2-enoic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.7521   -1.6790   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -0.2529   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.5782   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.5810    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    1.4166    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4633    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.0722    2.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.5805    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2235    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -0.4145    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.2211   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.3832   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.2274   -2.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.6605   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.1960   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.8114    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -2.2114   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504   -0.2144   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.1849   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.1290   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    1.6088   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    1.0025    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.4563    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    2.4373   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0601   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.8282    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    2.1372    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.5253    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.1264    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -1.6015    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.7215    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    1.2317    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.2665    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.4096    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.2140   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.8916   -0.7599 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  1  0
  9 10  1  0
 10 11  2  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
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
M  END
Download

PDB for HMDB0010729 (trans-Dodec-2-enoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.344 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.677 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.011 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.345 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.678 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.012 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.346 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.680 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.013 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.347 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.013 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.010 -12.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.676 -11.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.343 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0010729 (trans-Dodec-2-enoic acid)

COMPND    HMDB0010729
HETATM    1  C1  UNL     1      -3.752  -1.679  -0.728  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.993  -0.253  -1.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.727   0.578  -1.066  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.111   0.581   0.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.858   1.417   0.311  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.205   1.463   1.658  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.170   0.072   2.103  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.113  -0.580   1.136  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.363   0.223   1.025  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.341  -0.414   0.067  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.754   0.221  -1.005  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.708  -0.383  -1.954  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.098   0.227  -2.972  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.208  -1.660  -1.744  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.072  -2.196  -1.435  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.378  -1.811   0.295  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.722  -2.211  -0.788  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.450  -0.214  -2.107  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.690   0.185  -0.347  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.009   0.129  -1.779  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.942   1.609  -1.404  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.852   1.002   1.028  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.813  -0.456   0.586  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.149   2.437  -0.022  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.139   1.060  -0.451  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.936   1.828   2.446  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.672   2.137   1.646  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.745  -0.525   2.302  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.695   0.126   3.100  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.316  -1.601   1.549  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.629  -0.721   0.138  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.127   1.232   0.622  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.853   0.266   2.016  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.699  -1.410   0.275  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.379   1.214  -1.187  1.00  0.00           H  
HETATM   36  H22 UNL     1       5.417  -1.892  -0.760  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   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   14
CONECT   14   36
END
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SMILES for HMDB0010729 (trans-Dodec-2-enoic acid)

CCCCCCCCC\C=C\C(O)=O
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INCHI for HMDB0010729 (trans-Dodec-2-enoic acid)

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
trans-Dodec-2-enoateGenerator
(e)-2-Dodecenoic acidChEBI
12:1, N-10 transChEBI
2-Lauroleic acidChEBI
2t-DodecensaeureChEBI
C12:1, N-10 transChEBI
Dodecen-(2t)-saeureChEBI
trans-2-Lauroleic acidChEBI
(e)-2-DodecenoateGenerator
2-LauroleateGenerator
trans-2-LauroleateGenerator
2-Dodecenoic acidMeSH, HMDB
cis-2-Dodecenoic acidMeSH, HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(2E)-dodec-2-enoic acid
Traditional Nametrans-2-dodecenoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC\C=C\C(O)=O
InChI Identifier
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
InChI KeyPAWGRNGPMLVJQH-ZHACJKMWSA-N
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
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0069 g/LALOGPS
logP5.02ALOGPS
logP4.48ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.77 m³·mol⁻¹ChemAxon
Polarizability25.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.05131661259
DarkChem[M-H]-150.72231661259
DeepCCS[M+H]+151.21830932474
DeepCCS[M-H]-147.19330932474
DeepCCS[M-2H]-184.61430932474
DeepCCS[M+Na]+160.23330932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+147.532859911
AllCCS[M+NH4]+154.632859911
AllCCS[M+Na]+155.632859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-154.932859911
AllCCS[M+HCOO]-156.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Dodec-2-enoic acidCCCCCCCCC\C=C\C(O)=O2808.9Standard polar33892256
trans-Dodec-2-enoic acidCCCCCCCCC\C=C\C(O)=O1586.3Standard non polar33892256
trans-Dodec-2-enoic acidCCCCCCCCC\C=C\C(O)=O1602.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-Dodec-2-enoic acid,1TMS,isomer #1CCCCCCCCC/C=C/C(=O)O[Si](C)(C)C1704.0Semi standard non polar33892256
trans-Dodec-2-enoic acid,1TBDMS,isomer #1CCCCCCCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C1925.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-Dodec-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pc-9300000000-9190ae835610331bdeb72016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Dodec-2-enoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05gi-9420000000-9048bf27cae23b58433d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Dodec-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 10V, Positive-QTOFsplash10-000t-0900000000-99a7bfb1c7d055baf0e92016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 20V, Positive-QTOFsplash10-0f79-4900000000-8c745f88cb828b378ef92016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 40V, Positive-QTOFsplash10-052f-9100000000-466b7d3a1254e4767cd92016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 10V, Negative-QTOFsplash10-0002-0900000000-0c8d7f09c44b108a38be2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 20V, Negative-QTOFsplash10-0f6t-0900000000-81b3d360e6e3706e4f642016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 40V, Negative-QTOFsplash10-0k96-9500000000-70f6425c9a1fec2038b02016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 10V, Negative-QTOFsplash10-0002-0900000000-6d48f46c3035f84784532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 20V, Negative-QTOFsplash10-054k-2900000000-d1acac28607e1da289722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 40V, Negative-QTOFsplash10-00kf-9400000000-c77534f05234972c52932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 10V, Positive-QTOFsplash10-05o0-9200000000-b6a2033a866fbb2519de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 20V, Positive-QTOFsplash10-0api-9000000000-8d6482c039e7a2b2d8962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Dodec-2-enoic acid 40V, Positive-QTOFsplash10-0aou-9000000000-d672df8a0aecb2bc21462021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027876
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Fatty acid synthase
General function:
Involved in transferase activity
Specific function:
Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:
FASN
Uniprot ID:
P49327
Molecular weight:
273424.06