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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:12:04 UTC

Update Date

2021-09-24 06:12:04 UTC

HMDB ID

HMDB0303985

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate

Description

(9z,11e,14z)-(13s)-hydroperoxyoctadeca-(9,11,14)-trienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z,11e,14z)-(13s)-hydroperoxyoctadeca-(9,11,14)-trienoate can be found in a number of food items such as wasabi, european chestnut, savoy cabbage, and prunus (cherry, plum), which makes (9z,11e,14z)-(13s)-hydroperoxyoctadeca-(9,11,14)-trienoate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303985
     RDKit          3D
(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.9575   -0.3931   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.2144    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -1.0220   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -0.6150   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -0.1360   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0429   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0721   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.6966    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.7446   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3614    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.4188    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.7352    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.7416    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.0177   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    0.0407   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.6145    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.5955    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -1.3303   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -1.9634   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -1.3388   -1.2634 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2556    1.3051    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    1.1837    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8717    0.4883   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -1.3592   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.3167   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7928    0.8470    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4628   -0.5854    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -2.0954   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -0.8663    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669   -0.7219   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    0.1351   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.7755    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.4067   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    1.1653    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.2715   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.8471    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.9149   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    2.5149    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.2380    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.3170    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    0.2649    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    1.8031    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.5598   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.0453   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.1482   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.4009   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -0.0329    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -1.6481    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364    0.4615    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997   -1.0532    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.3037    2.0100 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 22 51  1  0
M  CHG  1  20  -1
M  END


  Mrv1533005141521352D          

 22 21  0  0  0  0            999 V2000
   -2.7177    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
HMDB0303985

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=CC(OO)C=CC=CCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1

> <INCHI_KEY>
UKAYSZOBJMGOTG-UHFFFAOYSA-M

> <FORMULA>
C18H29O4

> <MOLECULAR_WEIGHT>
309.427

> <EXACT_MASS>
309.207132994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56972560739014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroperoxyoctadeca-9,11,14-trienoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.434386908

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.694055293285615

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167198451745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.244820252108579

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
103.1842

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroperoxyoctadeca-9,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303985
     RDKit          3D
(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.9575   -0.3931   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.2144    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -1.0220   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -0.6150   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -0.1360   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0429   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0721   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.6966    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.7446   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3614    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.4188    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.7352    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.7416    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.0177   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    0.0407   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.6145    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.5955    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -1.3303   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -1.9634   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -1.3388   -1.2634 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2556    1.3051    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    1.1837    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8717    0.4883   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -1.3592   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.3167   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7928    0.8470    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4628   -0.5854    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -2.0954   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -0.8663    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669   -0.7219   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    0.1351   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.7755    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.4067   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    1.1653    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.2715   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.8471    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.9149   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    2.5149    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.2380    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.3170    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    0.2649    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    1.8031    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.5598   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.0453   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.1482   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.4009   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -0.0329    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -1.6481    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364    0.4615    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997   -1.0532    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.3037    2.0100 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 22 51  1  0
M  CHG  1  20  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -5.073   9.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.739   8.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.739   7.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.406   6.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.072   2.461   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.262   1.691   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   21                                                  
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                                                            
CONECT   21    6   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0303985
HETATM    1  C1  UNL     1      -8.957  -0.393  -1.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.999  -0.214   0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.729  -1.022  -0.177  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.026  -0.615  -1.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.787  -0.136  -1.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.975   0.043  -0.165  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.537   0.072  -0.590  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.689   0.697   0.208  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.290   0.745  -0.171  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.571   1.361   0.609  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.018   1.419   0.231  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.753   0.735   1.359  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.225   0.742   1.096  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.543   0.018  -0.171  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.044   0.041  -0.423  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.826  -0.614   0.665  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.300  -0.596   0.389  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.688  -1.330  -0.824  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.845  -1.963  -1.492  1.00  0.00           O  
HETATM   20  O2  UNL     1      10.022  -1.339  -1.263  1.00  0.00           O1-
HETATM   21  O3  UNL     1      -4.256   1.305   0.391  1.00  0.00           O  
HETATM   22  O4  UNL     1      -4.524   1.184   1.658  1.00  0.00           O  
HETATM   23  H1  UNL     1      -8.872   0.488  -1.793  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.850  -1.359  -1.643  1.00  0.00           H  
HETATM   25  H3  UNL     1      -9.993  -0.317  -0.678  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.793   0.847   0.153  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.463  -0.585   0.965  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.977  -2.095  -0.221  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.065  -0.866   0.692  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.567  -0.722  -2.348  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.365   0.135  -2.391  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.053  -0.775   0.553  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.273  -0.407  -1.500  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.011   1.165   1.122  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.014   0.271  -1.088  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.305   1.847   1.536  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.124   0.915  -0.726  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.290   2.515   0.190  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.565   1.238   2.336  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.391  -0.317   1.373  1.00  0.00           H  
HETATM   41  H19 UNL     1       4.765   0.265   1.954  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.579   1.803   0.985  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.063   0.560  -1.016  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.209  -1.045  -0.117  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.302   1.148  -0.437  1.00  0.00           H  
HETATM   46  H24 UNL     1       6.232  -0.401  -1.402  1.00  0.00           H  
HETATM   47  H25 UNL     1       6.686  -0.033   1.620  1.00  0.00           H  
HETATM   48  H26 UNL     1       6.468  -1.648   0.878  1.00  0.00           H  
HETATM   49  H27 UNL     1       8.636   0.462   0.292  1.00  0.00           H  
HETATM   50  H28 UNL     1       8.800  -1.053   1.284  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.215   0.304   2.010  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    5   30
CONECT    5    6   31
CONECT    6    7   21   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   19   20
CONECT   21   22
CONECT   22   51
END

HMDB0303985
     RDKit          3D
(9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate
 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.9575   -0.3931   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.2144    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290   -1.0220   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -0.6150   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -0.1360   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.0429   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0721   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.6966    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.7446   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3614    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.4188    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.7352    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.7416    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.0177   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    0.0407   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259   -0.6145    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.5955    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -1.3303   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -1.9634   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -1.3388   -1.2634 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2556    1.3051    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    1.1837    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8717    0.4883   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496   -1.3592   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.3167   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7928    0.8470    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4628   -0.5854    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -2.0954   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -0.8663    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669   -0.7219   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    0.1351   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.7755    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.4067   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    1.1653    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.2715   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.8471    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    0.9149   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    2.5149    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.2380    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.3170    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    0.2649    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    1.8031    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.5598   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.0453   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.1482   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.4009   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -0.0329    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -1.6481    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364    0.4615    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997   -1.0532    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.3037    2.0100 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  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 22 51  1  0
M  CHG  1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-Hydroperoxyoctadeca-9,11,14-trienoic acid	Generator
(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoic acid	Generator

Chemical Formula

C₁₈H₂₉O₄

Average Molecular Weight

309.427

Monoisotopic Molecular Weight

309.207132994

IUPAC Name

13-hydroperoxyoctadeca-9,11,14-trienoate

Traditional Name

13-hydroperoxyoctadeca-9,11,14-trienoate

CAS Registry Number

Not Available

SMILES

CCCC=CC(OO)C=CC=CCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1

InChI Key

UKAYSZOBJMGOTG-UHFFFAOYSA-M

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
Hydroperoxy fatty acid
Unsaturated fatty acid
Fatty acid
Allylic hydroperoxide
Hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Alkyl hydroperoxide
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-59 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	5.55	ALOGPS
logP	5.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	103.18 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	182.399	32859911
AllCCS	[M+H-H2O]+	179.398	32859911
AllCCS	[M+Na]+	185.976	32859911
AllCCS	[M+NH4]+	185.178	32859911
AllCCS	[M-H]-	179.99	32859911
AllCCS	[M+Na-2H]-	181.405	32859911
AllCCS	[M+HCOO]-	183.11	32859911
DeepCCS	[M+H]+	174.268	30932474
DeepCCS	[M-H]-	170.645	30932474
DeepCCS	[M-2H]-	206.793	30932474
DeepCCS	[M+Na]+	183.083	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 - (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate 10V, Negative-QTOF	splash10-052f-0093000000-b4be9f1273df09d85f42	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate 20V, Negative-QTOF	splash10-0007-1290000000-0377162e9d57caf6a59f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate 40V, Negative-QTOF	splash10-0002-4980000000-4eb4ab36a4b10b171963	2019-02-23	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

FDB030137

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

Not Available

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 (9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate (HMDB0303985)

MOL for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

3D MOL for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

3D SDF for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

3D-SDF for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

PDB for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

3D PDB for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

SMILES for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

INCHI for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

Structure for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

3D Structure for HMDB0303985 ((9Z,11E,14Z)-(13S)-hydroperoxyoctadeca-(9,11,14)-trienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra