1-Caffeoyl-5-feruloylquinic acid
PubChem CID: 121225501
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| Compound Synonyms | 1-Caffeoyl-5-feruloylquinic acid, CHEBI:88343, 1-O-caffeoyl-5-O-feruloylquinic acid, (1R,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid, (1R,3R,4S,5R)-1-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3,4-dihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)cyclohexane-1-carboxylic acid, (1R,3R,4S,5R)-1-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-3,4-dihydroxy-5-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxycyclohexane-1-carboxylic acid, (1R,3R,4S,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, DTXSID801341693, Q27160194 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | True |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJXURFUTIYZESV-BQYLRUKMSA-N |
| Fcsp3 | 0.2692307692307692 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 1-Caffeoyl-5-feruloylquinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.868172610526318 |
| Inchi | InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all