Fertaric acid
PubChem CID: 22298372
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| Compound Synonyms | Fertaric acid, 2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid, 2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid, CHEBI:91032, Fertarate, 2-hydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)butanedioic acid, 2-hydroxy-3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxybutanedioic acid, 2-hydroxy-3-((3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)butanedioic acid, 2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)acryloyl]oxy}butanedioic acid, SCHEMBL10028945, DTXSID001029675, 1044-65-1, AKOS040767753, Q5445562, 2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid, 2-Hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}succinic acid |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C14H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIWXUSFCUBAMFH-HWKANZROSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -1.228 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | -0.251 |
| Synonyms | Fertarate, 2-Hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioate, Fertaric acid |
| Compound Name | Fertaric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 326.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.7735368782608696 |
| Inchi | InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all