Dattelic acid
PubChem CID: 6124136
Connections displayed (default: 10).
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| Compound Synonyms | Dattelic acid, 5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid, caffeoylshikimic acid, Dattelate, TRANS-CAFFEIC ACID 5-O-SHIKIMATE, 5-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid, SCHEMBL14281150, CHEBI:175271, 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Description | Isolated from Pteridium aquilinum (bracken fern) and from unripe dates (tentative ident.). Dattelic acid is found in many foods, some of which are green vegetables, fruits, date, and blackcurrant. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMPHZIPNNJOWQI-DUXPYHPUSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.221 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.507 |
| Synonyms | Dactylifric acid, Dattelic acid |
| Compound Name | Dattelic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 336.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9249352000000002 |
| Inchi | InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+ |
| Smiles | C1C(C(C(C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Modavicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dracocephalum Stamineum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Erigeron Bellidioides (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Erigeron Crispus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Erigeron Floribundus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Erigeron Karvinskianus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Erigeron Kumaunensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Erigeron Multiradiatus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Erigeron Sublyratus (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Erigeron Sumatrensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Erigeron Trilobus (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Phoenix Acaulis (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Phoenix Canariensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Phoenix Loureirii (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Phoenix Loureiroi (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Phoenix Paludosa (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Phoenix Pudosa (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Phoenix Pusilla (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Phoenix Sylvestris (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all