Neodactylifric acid
PubChem CID: 131751067
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| Compound Synonyms | Neodattelic acid, Neodactylifric acid, SCHEMBL21176645 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of dates (Phoenix dactylifera). 3-O-Caffeoylshikimic acid is found in date and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
| Nih Violation | False |
| Class | Cinnamic acids and derivatives |
| Xlogp | 0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C16H16O8 |
| Inchi Key | QMPHZIPNNJOWQI-RQOWECAXSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 3-Caffeoylshikimic acid, 3-O-Caffeoylshikimic acid, Neodactylifric acid, Neodattelic acid, 3-O-Caffeoylshikimate, 5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylate |
| Compound Name | Neodactylifric acid |
| Kingdom | Organic compounds |
| Exact Mass | 336.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all