Showing metabocard for 11-Hydroperoxyoctadeca-9,12-Dienoic Acid (MMDBc0049810)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:43:04 UTC
Update Date2022-09-01 02:16:34 UTC
Metabolite IDMMDBc0049810
Metabolite Identification
Common Name11-Hydroperoxyoctadeca-9,12-Dienoic Acid
Description(11S)-11-hydroperoxylinoleate 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. Based on a literature review very few articles have been published on (11S)-11-hydroperoxylinoleate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4ab080d48>


  Mrv1652304302200432D          

 53 52  0  0  1  0            999 V2000
    3.7125    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.7934    0.0000 H   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
    0.5935    1.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    2.5079    0.0000 H   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
   -1.0277    2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.0809    0.0000 H   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
    1.3872    1.7512    0.0000 H   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
    2.2836    1.3184    0.0000 H   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
    2.2836    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.9684    0.0000 H   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
    3.3422    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.4062    0.0000 H   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
    5.0590    3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.3684    0.0000 H   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
    4.7712    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    1.4062    0.0000 H   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
    6.5790    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    3.3802    0.0000 H   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
    6.2001    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    1.4062    0.0000 H   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
    7.9146    3.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    3.3693    0.0000 H   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  CHG  1  52  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fa4ab080d48>

Download
3D SDF for #<Metabolite:0x00007fa4ab080d48>

  Mrv1652304302200432D          

 53 52  0  0  1  0            999 V2000
    3.7125    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5691    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.7934    0.0000 H   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
    0.5935    1.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    2.5079    0.0000 H   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
   -1.0277    2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    1.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.0809    0.0000 H   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
    1.3872    1.7512    0.0000 H   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
    2.2836    1.3184    0.0000 H   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
    2.2836    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.9684    0.0000 H   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
    3.3422    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.4062    0.0000 H   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
    5.0590    3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.3684    0.0000 H   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
    4.7712    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    1.4062    0.0000 H   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
    6.5790    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    3.3802    0.0000 H   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
    6.2001    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    1.4062    0.0000 H   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
    7.9146    3.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    3.3693    0.0000 H   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  CHG  1  52  -1
M  END
> <DATABASE_ID>
MMDBc0049810

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OO[C@@]([H])(C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1

> <INCHI_KEY>
PLWDMWAXENHPLY-PDBSFCERSA-M

> <FORMULA>
C18H31O4

> <MOLECULAR_WEIGHT>
311.443

> <EXACT_MASS>
311.222783058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.84317830530324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.796308564666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.694100265954567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167198460601

> <JCHEM_PKA_STRONGEST_BASIC>
-4.244800581059308

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
102.0676

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-11-hydroperoxylinoleate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4ab080d48>
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PDB for #<Metabolite:0x00007fa4ab080d48>
HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0       6.930   7.081   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       4.263   7.081   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.929   6.311   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.929   7.851   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       1.595   7.081   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       0.825   8.415   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       0.262   6.311   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -1.072   7.081   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.108   3.484   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.799   4.681   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -1.918   5.288   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      -2.609   4.091   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -1.072   2.461   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -0.226   1.174   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.465   2.371   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -2.406   1.691   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.252   2.978   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.943   1.781   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -2.406   0.151   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.946   0.151   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.406  -1.389   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.866   0.151   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.589   3.269   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.263   2.461   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       4.263   5.541   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.930   5.541   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       6.239   2.625   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.621   2.625   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.443   5.761   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.531   6.288   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       8.906   2.625   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.289   2.625   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      12.281   5.513   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.996   6.310   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      11.574   2.625   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.956   2.625   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      14.774   5.766   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.856   6.289   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   26                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

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3D PDB for #<Metabolite:0x00007fa4ab080d48>
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SMILES for #<Metabolite:0x00007fa4ab080d48>
[H]OO[C@@]([H])(C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([O-])=O
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INCHI for #<Metabolite:0x00007fa4ab080d48>
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1
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Synonyms
ValueSource
(11S)-11-Hydroperoxylinoleate anionChEBI
(11S)-Hydroperoxy-(9Z,12Z)-octadecadienoateChEBI
(11S)-11-Hydroperoxylinoleic acid anionGenerator
(11S)-Hydroperoxy-(9Z,12Z)-octadecadienoic acidGenerator
(11S)-11-Hydroperoxylinoleic acidGenerator
Molecular FormulaC18H31O4
Average Mass311.443
Monoisotopic Mass311.222783058
IUPAC Name(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate
Traditional Name(11S)-11-hydroperoxylinoleate
CAS Registry NumberNot Available
SMILES
[H]OO[C@@]([H])(C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([O-])=O
InChI Identifier
InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1
InChI KeyPLWDMWAXENHPLY-PDBSFCERSA-M