Xerocomic acid
PubChem CID: 54730624
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| Compound Synonyms | Xerocomic acid, A8AF7UK664, UNII-A8AF7UK664, 25287-88-1, 2-(4-(3,4-Bis(oxidanyl)phenyl)-3-oxidanyl-5-oxidanylidene-furan-2-ylidene)-2-(4-hydroxyphenyl)ethanoic acid, (alphaE)-alpha-(4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-4-hydroxybenzeneacetic acid, Benzeneacetic acid, alpha-(4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-4-hydroxy-, (alphaE)-, Xerocomoc acid, (alphaE)-alpha-[4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene]-4-hydroxybenzeneacetic acid, Benzeneacetic acid, alpha-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene]-4-hydroxy-, (alphaE)-, DTXSID601117270, (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2-furylidene]-2-(4-hydroxyphenyl)acetic acid, 2-[(2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid, Benzeneacetic acid, alpha-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene]-4-hydroxy- |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJVSOLKVNIGBDE-JQIJEIRASA-N |
| Fcsp3 | 0.0 |
| Logs | -3.684 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.979 |
| Compound Name | Xerocomic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.200511661538462 |
| Inchi | InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+ |
| Smiles | C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)O)O)/C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients