2-O-Caffeoylhydroxycitric acid
PubChem CID: 24797519
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| Compound Synonyms | 2-o-caffeoylhydroxycitric acid, 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid, 1-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-2-hydroxypropane-1,2,3-tricarboxylate, 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylate, 1-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-2-hydroxypropane-1,2,3-tricarboxylic acid, 2-O-Caffeoylhydroxycitrate, CHEBI:169788, 1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropane-1,2,3-tricarboxylic acid |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Description | Constituent of Spondias mombin (yellow mombin) and Zea mays (sweet corn). 2-O-Caffeoylhydroxycitric acid is found in many foods, some of which are cereals and cereal products, fats and oils, corn, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxypropane-1,2,3-tricarboxylic acid |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -0.6 |
| Superclass | Organic acids and derivatives |
| Is Pains | True |
| Subclass | Tetracarboxylic acids and derivatives |
| Molecular Formula | C15H14O11 |
| Inchi Key | OUWOVSUGDPWIBY-DUXPYHPUSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 2-O-Caffeoylhydroxycitric acid, 2-O-Caffeoylhydroxycitrate, 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylate |
| Compound Name | 2-O-Caffeoylhydroxycitric acid |
| Kingdom | Organic compounds |
| Exact Mass | 370.054 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.054 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 370.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Tetracarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all