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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:25:03 UTC

Update Date

2021-09-23 19:25:03 UTC

HMDB ID

HMDB0302650

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octadeca-2,9-dienoic acid

Description

Octadeca-2,9-dienoic acid belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Octadeca-2,9-dienoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octadeca-2,9-dienoic acid can be found in soy bean, which makes octadeca-2,9-dienoic acid a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302650
     RDKit          3D
Octadeca-2,9-dienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.8506    0.2648   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.3420   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    0.6373   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    0.0586    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.9011    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    1.3463    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    0.4204    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.5013    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3688    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.2398    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.1082    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.2300    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.4219    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.4848   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2934   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    0.6562   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.6307   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.2300   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.1732   -2.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -0.0356   -3.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    1.3692   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.0027   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.0856   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.3354   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -0.4353   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.7630   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    1.5773   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366    0.0760    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -1.0204    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    1.7885    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    0.3255    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    2.0201    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.0998    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -0.1251    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.0530    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.1587    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.0498   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -2.0766   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.5330    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -2.6631    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.7934    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.8263    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.5075    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.0869   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.2388    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.0065   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.2611    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -0.8178    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0012   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    1.4432    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.4379   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    0.1454   -3.4752 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
M  END

  Mrv1533007131513402D          

 20 19  0  0  0  0            999 V2000
    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
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    7.5059    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  2  0  0  0  0
 10 11  1  4  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  4  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302650

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)

> <INCHI_KEY>
JUDVSKZBHCGCJO-UHFFFAOYSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.452

> <EXACT_MASS>
280.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60032714278679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadeca-2,9-dienoic acid

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
6.781621940666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.062175869712563

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.49549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadeca-2,9-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302650
     RDKit          3D
Octadeca-2,9-dienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.8506    0.2648   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.3420   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    0.6373   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    0.0586    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.9011    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    1.3463    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    0.4204    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.5013    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3688    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.2398    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.1082    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.2300    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.4219    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.4848   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2934   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    0.6562   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.6307   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.2300   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.1732   -2.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -0.0356   -3.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    1.3692   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.0027   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.0856   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.3354   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -0.4353   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.7630   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    1.5773   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366    0.0760    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -1.0204    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    1.7885    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    0.3255    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    2.0201    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.0998    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -0.1251    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.0530    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.1587    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.0498   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -2.0766   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.5330    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -2.6631    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.7934    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.8263    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.5075    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.0869   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.2388    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.0065   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.2611    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -0.8178    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0012   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    1.4432    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.4379   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    0.1454   -3.4752 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
M  END

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.267   8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.600   9.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.600  10.931   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.934  11.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.934  13.241   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.268  14.011   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.600  14.011   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0302650
HETATM    1  C1  UNL     1      -5.851   0.265  -2.685  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.799  -0.342  -1.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.077   0.637  -0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.008   0.059   0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.329   0.901   1.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.948   1.346   1.812  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.818   0.420   1.706  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.810  -0.501   0.550  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.571  -1.369   0.521  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.347  -1.240   1.451  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.554  -2.108   1.395  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.801  -1.230   1.279  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.671  -0.422   0.014  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.833   0.485  -0.212  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.135  -0.293  -0.326  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.236   0.656  -0.552  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.002   0.631  -1.609  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.004  -0.230  -2.739  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.220  -1.173  -2.926  1.00  0.00           O  
HETATM   20  O2  UNL     1       7.954  -0.036  -3.752  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.871   1.369  -2.578  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.929  -0.003  -3.230  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.775  -0.086  -3.222  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.300  -1.335  -1.325  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.845  -0.435  -0.950  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.048   0.763  -0.765  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.665   1.577  -0.423  1.00  0.00           H  
HETATM   28  H8  UNL     1      -6.137   0.076   1.316  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.822  -1.020   0.998  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.019   1.788   2.220  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.395   0.325   2.983  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.711   2.020   2.717  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.838   2.100   0.968  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.625  -0.125   2.682  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.874   1.053   1.614  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.692  -1.159   0.540  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.761   0.050  -0.431  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.504  -2.077  -0.298  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.277  -0.533   2.258  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.595  -2.663   2.365  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.509  -2.793   0.551  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.710  -1.826   1.332  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.826  -0.507   2.126  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.477  -1.087  -0.840  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.762   0.239   0.132  1.00  0.00           H  
HETATM   46  H26 UNL     1       3.700   1.006  -1.176  1.00  0.00           H  
HETATM   47  H27 UNL     1       3.933   1.261   0.562  1.00  0.00           H  
HETATM   48  H28 UNL     1       5.327  -0.818   0.643  1.00  0.00           H  
HETATM   49  H29 UNL     1       5.033  -1.001  -1.137  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.418   1.443   0.235  1.00  0.00           H  
HETATM   51  H31 UNL     1       7.788   1.438  -1.601  1.00  0.00           H  
HETATM   52  H32 UNL     1       8.913   0.145  -3.475  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   19   20
CONECT   20   52
END

HMDB0302650
     RDKit          3D
Octadeca-2,9-dienoic acid
 52 51  0  0  0  0  0  0  0  0999 V2000
   -5.8506    0.2648   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987   -0.3420   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    0.6373   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    0.0586    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.9011    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    1.3463    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    0.4204    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -0.5013    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.3688    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.2398    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -2.1082    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.2300    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.4219    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.4848   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.2934   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    0.6562   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    0.6307   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.2300   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.1732   -2.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -0.0356   -3.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    1.3692   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.0027   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.0856   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.3354   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -0.4353   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.7630   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    1.5773   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366    0.0760    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -1.0204    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    1.7885    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    0.3255    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    2.0201    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.0998    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -0.1251    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.0530    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.1587    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.0498   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -2.0766   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.5330    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -2.6631    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.7934    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.8263    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.5075    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.0869   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.2388    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    1.0065   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    1.2611    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -0.8178    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0012   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    1.4432    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.4379   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    0.1454   -3.4752 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octadeca-2,9-dienoate	Generator

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.452

Monoisotopic Molecular Weight

280.24023027

IUPAC Name

octadeca-2,9-dienoic acid

Traditional Name

octadeca-2,9-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCC=CC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)

InChI Key

JUDVSKZBHCGCJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302650)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.52	ALOGPS
logP	6.78	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	88.5 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	177.371	32859911
AllCCS	[M+H-H2O]+	174.307	32859911
AllCCS	[M+Na]+	181.027	32859911
AllCCS	[M+NH4]+	180.211	32859911
AllCCS	[M-H]-	178.517	32859911
AllCCS	[M+Na-2H]-	180.087	32859911
AllCCS	[M+HCOO]-	181.959	32859911
DeepCCS	[M+H]+	175.249	30932474
DeepCCS	[M-H]-	171.229	30932474
DeepCCS	[M-2H]-	208.409	30932474
DeepCCS	[M+Na]+	184.318	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 10V, Positive-QTOF	splash10-01q9-0090000000-bdbcddb66996e5161565	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 20V, Positive-QTOF	splash10-02g9-3590000000-465d04fa79e954742177	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 40V, Positive-QTOF	splash10-05mp-7910000000-050e4f8248b90954c5c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 10V, Negative-QTOF	splash10-004i-0090000000-6c3991ad21b2211bea0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 20V, Negative-QTOF	splash10-004r-0090000000-0e1d4e4413443e2744d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 40V, Negative-QTOF	splash10-0536-9240000000-5c45ba430f083180229f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 10V, Positive-QTOF	splash10-01q9-2390000000-32f18195abe39745def6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 20V, Positive-QTOF	splash10-0api-9520000000-daddf1de5c3c7be04d09	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 40V, Positive-QTOF	splash10-05ng-9100000000-1f7a08ace2f7467f767f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 10V, Negative-QTOF	splash10-004i-0090000000-f9c5c96d9b2ad14b6a55	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 20V, Negative-QTOF	splash10-01t9-0090000000-cda41c235b57ed3345f0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octadeca-2,9-dienoic acid 40V, Negative-QTOF	splash10-01ox-9630000000-a5b0a4555e4c287f724f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005607

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53974829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Octadeca-2,9-dienoic acid (HMDB0302650)

MOL for HMDB0302650 (Octadeca-2,9-dienoic acid)

3D MOL for HMDB0302650 (Octadeca-2,9-dienoic acid)

3D SDF for HMDB0302650 (Octadeca-2,9-dienoic acid)

3D-SDF for HMDB0302650 (Octadeca-2,9-dienoic acid)

PDB for HMDB0302650 (Octadeca-2,9-dienoic acid)

3D PDB for HMDB0302650 (Octadeca-2,9-dienoic acid)

SMILES for HMDB0302650 (Octadeca-2,9-dienoic acid)

INCHI for HMDB0302650 (Octadeca-2,9-dienoic acid)

Structure for HMDB0302650 (Octadeca-2,9-dienoic acid)

3D Structure for HMDB0302650 (Octadeca-2,9-dienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra