5-O-caffeoylshikimate
PubChem CID: 25243950
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| Compound Synonyms | 5-O-caffeoylshikimate, CAFFEOYLSHIKIMATE, caffeoylshikimic acid, 5-caffeoylshikimate, 5--O-caffeoylshikimic acid, 5-[(E)-caffeoyl]shikimate, 5-O-[(E)-caffeoyl]-shikimate, CHEBI:91005, 5-[(E)-caffeoyl]shikimate(1-), Q27163013, (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate, (3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | QMPHZIPNNJOWQI-GDDAOPKQSA-M |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 5-O-caffeoylshikimate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.077 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 335.077 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 335.28 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -1.9186856000000003 |
| 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)/p-1/b4-2+/t12-,13-,15-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C16H15O8- |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients