Hmdb loader

Showing metabocard for Hexadecatrienoic acid (HMDB0302991)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:24:14 UTC
Update Date2021-09-23 22:24:15 UTC
HMDB IDHMDB0302991
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexadecatrienoic acid
DescriptionHexadecatrienoic acid, also known as hexadecatrienoate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadecatrienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadecatrienoic acid can be found in spinach, which makes hexadecatrienoic acid a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302991 (Hexadecatrienoic acid)


  Mrv1533007131513482D          

 18 17  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 O   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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  4  0  0  0
 13 12  2  0  0  0  0
 13 14  1  4  0  0  0
 15 14  2  0  0  0  0
 15 16  1  4  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302991 (Hexadecatrienoic acid)

HMDB0302991
     RDKit          3D
Hexadecatrienoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.2396    0.4924   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    1.2145   -2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.7084   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    0.4786   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.8830    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.3759    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.0319    2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2375    3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -2.2226    2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.5094    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.3796    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -0.6887    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.5432   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.1606   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.3025   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.0046   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    1.1469   -3.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    1.5141   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.5817   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490    1.0089   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.5451   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.4943   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    2.0822   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.3416   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.2048   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.1719   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.0483   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.3490    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.6487    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.8871    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.0403    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.6034    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.6015    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.7587    3.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.9182    4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -2.6000    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -3.0907    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -1.1121    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -1.7879    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.2784    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -0.9564   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.5525   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -0.1064   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156    0.9895   -1.2270 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  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
M  END
Download

3D SDF for HMDB0302991 (Hexadecatrienoic acid)


  Mrv1533007131513482D          

 18 17  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.1434    0.0000 O   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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  4  0  0  0
 13 12  2  0  0  0  0
 13 14  1  4  0  0  0
 15 14  2  0  0  0  0
 15 16  1  4  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302991

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=CC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)

> <INCHI_KEY>
SZQQHKQCCBDXCG-UHFFFAOYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05599157876458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadeca-2,4,6-trienoic acid

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
5.5305629540000005

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.878773975389181

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
80.41009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadeca-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302991 (Hexadecatrienoic acid)

HMDB0302991
     RDKit          3D
Hexadecatrienoic acid
 44 43  0  0  0  0  0  0  0  0999 V2000
   -5.2396    0.4924   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    1.2145   -2.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.7084   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    0.4786   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.8830    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.3759    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.0319    2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.2375    3.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -2.2226    2.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.5094    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.3796    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -0.6887    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.5432   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.1606   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.3025   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.0046   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    1.1469   -3.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    1.5141   -1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081   -0.5817   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5490    1.0089   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.5451   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.4943   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    2.0822   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.3416   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    2.2048   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.1719   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.0483   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.3490    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.6487    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.8871    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.0403    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.6034    3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.6015    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -1.7587    3.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.9182    4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -2.6000    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -3.0907    3.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -1.1121    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -1.7879    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.2784    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -0.9564   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.5525   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -0.1064   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156    0.9895   -1.2270 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  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
M  END
Download

PDB for HMDB0302991 (Hexadecatrienoic acid)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.268   6.311   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.602   4.001   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END
Download

3D PDB for HMDB0302991 (Hexadecatrienoic acid)

COMPND    HMDB0302991
HETATM    1  C1  UNL     1      -5.240   0.492  -1.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.020   1.215  -2.494  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.201   1.708  -1.303  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.816   0.479  -0.509  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.986   0.883   0.712  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.642  -0.376   1.448  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.818  -0.032   2.669  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.433  -1.238   3.461  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.394  -2.223   2.662  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.620  -1.509   2.232  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.883  -1.380   0.949  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.071  -0.689   0.529  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.360  -0.543  -0.740  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.569   0.161  -1.122  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.852   0.303  -2.396  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.058   1.005  -2.774  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.339   1.147  -3.981  1.00  0.00           O  
HETATM   18  O2  UNL     1       6.892   1.514  -1.809  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.008  -0.582  -1.778  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.549   1.009  -1.012  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.057   0.545  -2.701  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.443   0.494  -3.096  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.260   2.082  -3.120  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.841   2.342  -0.661  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.274   2.205  -1.639  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.233  -0.172  -1.181  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.735  -0.048  -0.226  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.061   1.349   0.289  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.481   1.649   1.305  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.555  -0.887   1.786  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.104  -1.040   0.745  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.460   0.603   3.314  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.062   0.602   2.405  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.351  -1.759   3.782  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.095  -0.918   4.367  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.121  -2.600   1.782  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.678  -3.091   3.281  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.270  -1.112   2.994  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.214  -1.788   0.180  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.743  -0.278   1.283  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.682  -0.956  -1.481  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.209   0.552  -0.360  1.00  0.00           H  
HETATM   43  H25 UNL     1       4.182  -0.106  -3.165  1.00  0.00           H  
HETATM   44  H26 UNL     1       7.516   0.989  -1.227  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   18
CONECT   18   44
END
Download

SMILES for HMDB0302991 (Hexadecatrienoic acid)

CCCCCCCCCC=CC=CC=CC(O)=O
Download

INCHI for HMDB0302991 (Hexadecatrienoic acid)

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexadeca-2,4,6-trienoateGenerator
HexadecatrienoateGenerator
Chemical FormulaC16H26O2
Average Molecular Weight250.382
Monoisotopic Molecular Weight250.193280077
IUPAC Namehexadeca-2,4,6-trienoic acid
Traditional Namehexadeca-2,4,6-trienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC=CC=CC=CC(O)=O
InChI Identifier
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)
InChI KeySZQQHKQCCBDXCG-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP6.47ALOGPS
logP5.53ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.41 m³·mol⁻¹ChemAxon
Polarizability32.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+166.04832859911
AllCCS[M+H-H2O]+162.66932859911
AllCCS[M+Na]+170.08732859911
AllCCS[M+NH4]+169.18532859911
AllCCS[M-H]-168.47732859911
AllCCS[M+Na-2H]-169.71632859911
AllCCS[M+HCOO]-171.21332859911
DeepCCS[M+H]+163.28230932474
DeepCCS[M-H]-159.2630932474
DeepCCS[M-2H]-196.90730932474
DeepCCS[M+Na]+172.57230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 10V, Positive-QTOFsplash10-0ue9-0190000000-ce155b2f4e2ea87dafed2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 20V, Positive-QTOFsplash10-053l-4960000000-3a8e8c7a3c8ba8f98fb82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 40V, Positive-QTOFsplash10-052f-9600000000-ebb2010005aad8d888b92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 10V, Negative-QTOFsplash10-0002-0090000000-7ff059bb20036effe2592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 20V, Negative-QTOFsplash10-052b-0090000000-cfe64d2b72ae466cc76d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 40V, Negative-QTOFsplash10-0pbc-9440000000-6c0533ad9167e64f5d332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 10V, Positive-QTOFsplash10-0f89-5790000000-312f75295f3b5df3a9d12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 20V, Positive-QTOFsplash10-0ac3-9510000000-be72907bca842c3f7a062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 40V, Positive-QTOFsplash10-05ox-9100000000-b8dd98b178a1f5068aa42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 10V, Negative-QTOFsplash10-0002-0090000000-8c9209c94536b6b542322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 20V, Negative-QTOFsplash10-000t-1190000000-386e86403196c23e58f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecatrienoic acid 40V, Negative-QTOFsplash10-00r6-7910000000-c241b44541f101eb42f02021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB007164
KNApSAcK IDNot Available
Chemspider ID23255393
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound182096
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 ReferencesNot Available