2,3-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid
PubChem CID: 5134221
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| Compound Synonyms | Cichoric acid, Dicaffeoyltartaric acid, 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid, 2,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid, (-)-Chicoric acid, trans-Caffeoyltartaric acid, DTXSID90860918, BCP13292, L-Chicoric Acid, (-)-Chicoric acid, trans-Caffeoyltartaric acid, 2,3-Bis{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 2.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Molecular Formula | C22H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDDGKXBLOXEEMN-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.503 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.427 |
| Synonyms | 2,3-Bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioate, Chicate, Chicic acid, (-)-L-Chicoric acid, L-Chicoric acid, Dicaffeoyltartaric acid, (-)-Chicoric acid, 2,3-Bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)butanedioic acid, Cichoric acid, (2R,3R)-2,3-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioate |
| Compound Name | 2,3-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.5825952705882362 |
| Inchi | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32) |
| Smiles | C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tetracarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all