Brassidic Acid
PubChem CID: 5282772
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| Compound Synonyms | Brassidic acid, 506-33-2, trans-13-Docosenoic acid, (E)-13-Docosenoic acid, (E)-Docos-13-enoic acid, 13-Docosenoic acid, (E)-, trans-brassidic acid, 13-Docosenoic acid, 13(E)-Docosenoic acid, 13E-docosenoic acid, (13E)-13-Docosenoic acid, UNII-D23G5N92QR, D23G5N92QR, EINECS 208-035-5, NSC 59686, NSC-59686, BRASSIDIC ACID [MI], AI3-52725, 13-Docosenoic acid, (13E)-, DTXSID601015913, NSC59686, BRASSIDICACID, 1072-39-5, NSC6814, Brassidinsaure, trans-Brassidate, starbld0026841, C22:1, n-9 trans, trans docos-13-enoic acid, SCHEMBL5988, SCHEMBL6297, (13E)-docos-13-enoic acid, Fatty Acid 22:1 n-9 trans, Fatty Acid trans 22:1 n-9, (13E)-13-Docosenoic acid #, DTXCID60198412, CHEBI:165494, 13-Docosenoic acid, (E)-(8CI), LMFA01030090, MFCD00002742, STL481893, AKOS002676429, LS-14975, PD063984, 13-Docosenoic acid, (E)-(8CI)(9CI), DB-254100, HY-116739, CS-0066436, NS00080642, H27399, Q10395578 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-docos-13-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C22H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPUOLQHDNGRHBS-MDZDMXLPSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -5.29 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.059 |
| Compound Name | Brassidic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 338.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.865471200000002 |
| Inchi | InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+ |
| Smiles | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients