Hmdb loader

Showing metabocard for Hexadecadienoic acid (HMDB0302694)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:49:28 UTC
Update Date2021-09-23 19:49:29 UTC
HMDB IDHMDB0302694
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexadecadienoic acid
DescriptionHexadecadienoic acid, also known as hexadecadienoate, 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. Hexadecadienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadecadienoic acid can be found in black walnut and dandelion, which makes hexadecadienoic acid a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302694 (Hexadecadienoic acid)


  Mrv1533004171517502D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302694 (Hexadecadienoic acid)

HMDB0302694
     RDKit          3D
Hexadecadienoic acid
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.2793    2.0120   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.9920    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1821    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    1.1032   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.2914   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2477   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -1.1254   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -2.1948    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.3068    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -1.3206    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.6795    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.7514   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.9984   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.0122    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    0.7462   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    1.7306    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    1.8826    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    2.5110    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    1.9082   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    3.0511   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.8281   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.0112    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.1254    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1534    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.3897    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.8407   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.1170   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.1945   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.2727   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.4256    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.5096   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.1979   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.3077   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.1783   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -2.2220    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.3240   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.3696    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.4269    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.2669    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.9738    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -2.6908    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -2.4709   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -1.0910   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    0.2111    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226    0.6113   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6501    2.5585    0.8301 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  1  0
 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
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
M  END
Download

3D SDF for HMDB0302694 (Hexadecadienoic acid)


  Mrv1533004171517502D          

 18 17  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302694

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)

> <INCHI_KEY>
OOJGMLFHAQOYIL-UHFFFAOYSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.398

> <EXACT_MASS>
252.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.651759127353245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadeca-2,4-dienoic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
5.892484610666667

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.944465468321384

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.29349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302694 (Hexadecadienoic acid)

HMDB0302694
     RDKit          3D
Hexadecadienoic acid
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.2793    2.0120   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.9920    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1821    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    1.1032   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.2914   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.2477   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -1.1254   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -2.1948    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.3068    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -1.3206    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.6795    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.7514   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.9984   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.0122    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    0.7462   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    1.7306    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263    1.8826    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    2.5110    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    1.9082   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    3.0511   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.8281   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.0112    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.1254    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1534    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    0.3897    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.8407   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.1170   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.1945   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.2727   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.4256    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.5096   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.1979   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.3077   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.1783   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -2.2220    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.3240   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.3696    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.4269    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.2669    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.9738    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -2.6908    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -2.4709   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -1.0910   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494    0.2111    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226    0.6113   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6501    2.5585    0.8301 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  1  0
 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
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
M  END
Download

PDB for HMDB0302694 (Hexadecadienoic acid)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.578   7.645   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.912   5.335   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
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3D PDB for HMDB0302694 (Hexadecadienoic acid)

COMPND    HMDB0302694
HETATM    1  C1  UNL     1       6.279   2.012  -0.335  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.509   0.992   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.017   1.182   0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.497   1.103  -1.043  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.023   1.291  -1.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.252   0.248  -0.293  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.497  -1.125  -0.753  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.864  -2.195   0.041  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.572  -2.307   0.252  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.334  -1.321   1.029  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.825  -1.680   1.107  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.461  -1.751  -0.189  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.468  -0.998  -0.547  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.089   0.012   0.304  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.118   0.746  -0.129  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.693   1.731   0.753  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.226   1.883   1.899  1.00  0.00           O  
HETATM   18  O2  UNL     1      -7.757   2.511   0.348  1.00  0.00           O  
HETATM   19  H1  UNL     1       7.353   1.908  -0.042  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.995   3.051  -0.082  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.256   1.828  -1.432  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.821  -0.011   0.156  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.791   1.125   1.522  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.713   2.153   0.806  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.561   0.390   1.001  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.013   1.841  -1.700  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.768   0.117  -1.452  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.719   1.195  -2.184  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.672   2.273  -0.779  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.385   0.426   0.771  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.167   0.510  -0.534  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.242  -1.198  -1.854  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.627  -1.308  -0.695  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.260  -3.178  -0.433  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.441  -2.222   1.043  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.052  -2.324  -0.797  1.00  0.00           H  
HETATM   37  H19 UNL     1      -0.782  -3.370   0.586  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.994  -1.427   2.116  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.226  -0.267   0.819  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.259  -0.974   1.831  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.936  -2.691   1.597  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.082  -2.471  -0.909  1.00  0.00           H  
HETATM   43  H25 UNL     1      -4.923  -1.091  -1.555  1.00  0.00           H  
HETATM   44  H26 UNL     1      -4.749   0.211   1.310  1.00  0.00           H  
HETATM   45  H27 UNL     1      -6.523   0.611  -1.128  1.00  0.00           H  
HETATM   46  H28 UNL     1      -8.650   2.558   0.830  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   38   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   17   18
CONECT   18   46
END
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SMILES for HMDB0302694 (Hexadecadienoic acid)

CCCCCCCCCCCC=CC=CC(O)=O
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INCHI for HMDB0302694 (Hexadecadienoic acid)

InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HEXADECA-2,4-dienoateGenerator
HexadecadienoateGenerator
Chemical FormulaC16H28O2
Average Molecular Weight252.398
Monoisotopic Molecular Weight252.208930142
IUPAC Namehexadeca-2,4-dienoic acid
Traditional Namehexadeca-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC=CC=CC(O)=O
InChI Identifier
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)
InChI KeyOOJGMLFHAQOYIL-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
logP6.89ALOGPS
logP5.89ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity79.29 m³·mol⁻¹ChemAxon
Polarizability32.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+167.84932859911
AllCCS[M+H-H2O]+164.54332859911
AllCCS[M+Na]+171.832859911
AllCCS[M+NH4]+170.91832859911
AllCCS[M-H]-169.83432859911
AllCCS[M+Na-2H]-171.10932859911
AllCCS[M+HCOO]-172.64632859911
DeepCCS[M+H]+163.82630932474
DeepCCS[M-H]-159.80430932474
DeepCCS[M-2H]-197.08230932474
DeepCCS[M+Na]+172.88230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 10V, Positive-QTOFsplash10-0udr-0190000000-6216b5fbcdb071c716402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 20V, Positive-QTOFsplash10-052f-4960000000-156396e35be967b757b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 40V, Positive-QTOFsplash10-052f-9700000000-b777d5c9ef529d6861352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 10V, Negative-QTOFsplash10-0udi-0090000000-d26c4c79c62e384888f82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 20V, Negative-QTOFsplash10-0zfr-0090000000-891b0d7748dcf29a35692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 40V, Negative-QTOFsplash10-0a4l-9440000000-98012188025e47fcead12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 10V, Positive-QTOFsplash10-0udr-8790000000-f8c59f965d223c43165b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 20V, Positive-QTOFsplash10-05u2-9310000000-f25270b8e878448b3c352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 40V, Positive-QTOFsplash10-0apm-9000000000-4e0feaa0638d35bcd9c12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 10V, Negative-QTOFsplash10-0udi-0090000000-c2fae6f9c30d1e99c46d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 20V, Negative-QTOFsplash10-0ue9-0090000000-f1934145443b4713aded2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecadienoic acid 40V, Negative-QTOFsplash10-0006-9720000000-d1c4d4102e6cef52b31e2021-10-21Wishart 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 IDFDB005838
KNApSAcK IDNot Available
Chemspider ID21231936
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound185666
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