(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
PubChem CID: 5497123
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| Compound Synonyms | 13-Hpot, 13(S)-HpOTrE, 13S-HpOTrE, 67597-26-6, (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid, 13(S)-Hydroperoxylinolenic acid, 13(S)-HPOT, CHEBI:48905, 13(s)-hydroperoxy-(9z,11e,15z)-octadecatrienoic acid, 13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid, 13(S)-Hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid, (9Z,11E,15Z)-(13S)-hydroperoxyoctadeca-9,11,15-trienoate, (9Z,11E,15Z)-(13S)-13-Hydroperoxyoctadeca-9,11,15-trienoic acid, 13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid, SCHEMBL2987763, 13-(S)-Hydroperoxylinolenic acid, CMC_7377, LMFA02000052, AKOS027378813, PD020935, HY-130323, CS-0107276, C04785, SR-01000946958, SR-01000946958-1, Q27121384, (13s,9z,11e,15z)-13-hydroperoxy-9,11,15-octadecatrienoic acid, 9,11,15-Octadecatrienoic acid, 13-hydroperoxy-, [S-(E,Z,Z)]-, 9,11,15-octadecatrienoic acid, 13-hydroperoxy-, (9Z,11E,13S,15Z)- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | UYQGVDXDXBAABN-FQSPHKRJSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | (13S)-HPLA, (13S)-Hydroperoxy-cis-9,15-trans-11-octadecatrienoic acid, 13-(S)-Hydroperoxylinolenic acid, 13(S)-HPOT, 13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid |
| Heavy Atom Count | 22.0 |
| Compound Name | (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid |
| Description | 13(s)-hydroperoxylinolenic acid, also known as 13(S)-hpotre or 13-hpot, 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. Thus, 13(s)-hydroperoxylinolenic acid is considered to be an octadecanoid lipid molecule. 13(s)-hydroperoxylinolenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 13(s)-hydroperoxylinolenic acid can be found in a number of food items such as grass pea, garden tomato (variety), american butterfish, and black crowberry, which makes 13(s)-hydroperoxylinolenic acid a potential biomarker for the consumption of these food products. . |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Inchi | 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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1 |
| Smiles | CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C18H30O4 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all