12-Methyltridecanoic acid
PubChem CID: 520298
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| Compound Synonyms | 12-methyltridecanoic acid, 2724-57-4, Aseanostatin P1, ISOMYRISTIC ACID, Tridecanoic acid, 12-methyl-, 12-methyltridecylic acid, 12-methyl-tridecanoic acid, Tridecanoic acid,12-methyl-, (+)-Isomyristic acid, 12-Methyltridecansaeure, C14:0 iso, J1241I451J, iso-14:0, 12-Methyltridecancarbonsaeure, Tridecanoic acid, 12-methyl, CHEBI:43722, DTXSID30181694, i14:0, iso-C14:0, Aseonostatin P1, UNII-J1241I451J, SCHEMBL399776, 12-METHYLTRIDECANOICACID, DTXCID70104185, LMFA01020007, AKOS040735159, AS-86559, PD164116, HY-131420, CS-0134289, NS00028275, 12-Methyltridecanoic acid, 98% (capillary GC), Q27104512, 608-066-8 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Occurs in Baltic salmon and sperm whale. 12-Methyltridecanoic acid is found in fishes. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-methyltridecanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYVJAABUJYRQJO-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.361 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 3.281 |
| Synonyms | (+)-isomyristic acid, 12-Methyl-tridecanoic acid, 12-Methyltridecancarbonsaeure, 12-Methyltridecansaeure, 12-Methyltridecylate, 12-methyltridecylic acid, Aseanostatin P1, Aseonostatin P1, I14:0, Isomyristic acid, Tridecanoic acid, 12-methyl, Tridecanoic acid, 12-methyl-, 12-Methyltridecylic acid, C14:0 Iso, Iso-14:0, Iso-C14:0, 12-Methyltridecanoate, (+)-Isomyristic acid, Isomyristate, 12-Methyltridecanoic acid |
| Substituent Name | Long-chain fatty acid, Methyl-branched fatty acid, Branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | 12-Methyltridecanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.6736312 |
| Inchi | InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) |
| Smiles | CC(C)CCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bacopa Monniera (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all