(9Z,11R)-11-Hydroxy-11-((2S,3S)-3-(2Z)-2-penten-1-yl-2-oxiranyl)-9-undecenoic acid
PubChem CID: 10935815
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| Compound Synonyms | 106034-49-5, (9Z,11R)-11-Hydroxy-11-[(2S,3S)-3-(2Z)-2-penten-1-yl-2-oxiranyl]-9-undecenoic acid, (9Z,11R)-11-Hydroxy-11-((2S,3S)-3-(2Z)-2-penten-1-yl-2-oxiranyl)-9-undecenoic acid, DTXSID701131203, (11R,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | (11r,12s,13s)-epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (11r,12s,13s)-epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (11r,12s,13s)-epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid can be found in rice, which makes (11r,12s,13s)-epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHMGEKKHSKIGMI-BDBJOHPESA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.326 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.113 |
| Synonyms | 12(S),13(S)-EPOXY-11(R)-HYDROXY-OCTADECA-CIS-9,CIS15-DIEN-1-OIC-ACID, (9Z,11R,12S,13S,15Z)-11-Hydroxy-12,13-epoxy-9,15-octadecadienoate, (11R,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-Oate |
| Compound Name | (9Z,11R)-11-Hydroxy-11-((2S,3S)-3-(2Z)-2-penten-1-yl-2-oxiranyl)-9-undecenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -3.363690799999999 |
| Inchi | InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10-/t15-,16+,18+/m1/s1 |
| Smiles | CC/C=C\C[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all