4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl D-glucopyranosiduronic acid
Basic information
- CAS
15265-26-6- Standard SMILES
O=C1OC(c2ccc(O)cc2)(c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2ccccc21- InChIKey
FXJYOZKDDSONLX-XUGSVAECSA-N- Molecular formula
- C26H22O10
- Average molar mass
- 494.4 g/mol
- Monoisotopic mass
- 494.12129689
Names & identifiers
- Preferred name
- 4-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl D-glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid
- English name
- Phenolphthalein glucuronic acid
- Molecular formula
- C26H22O10
- Molecular weight
- 494.45
Names & synonyms
SCHEMBL20515294-[1-(4-Hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenyl D-glucopyranosiduronic acidC016651β-glucuronidase substratephenolphthaleinglucuronidePHENOLPHTHALEIN-BETA-D-GLCAPhenolphthalein Impurity 12Phenolphthalein-monoglucuronidePhenolphthalein monoglucuronidePhenolphthalein β-D-GlucuronidePhenolphthalein glucuronic acidPhenolphthalein β-D-glucuronide
Database identifiers
- CAS
15265-26-6- PubChem CID
- 22806366
- DTXSID
DTXSID70904607
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 805
Physicochemical properties
- Melting point
- 165 °C · >165°C (Dec.)
- Boiling point
- 804.5 · 804.5±65.0 °C(Predicted)
- Density
- 1.584 · 1.584±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: 0.1 g/mL, clear, light yellow
- form
- Solid
- pka
- 2.77 · 2.77±0.70(Predicted)
- color
- Pale Beige to Light Brown
- biological source
- rabbit urine
- Water Solubility
- 2 O: · H2O: soluble 100mg/mL
- BRN
- 68526 · 68526
- Stability
- Hygroscopic
- InChIKey
- FXJYOZKDDSONLX-XADSOVDISA-N
- SMILES
- O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)C3(OC(=O)c4ccccc34)c5ccc(O)cc5
- FDA UNII
- 0 S390I6642 · 0S390I6642
- UNSPSC Code
- 12352204 · 12352204
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 8-10
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2938909090
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usesβ-glucuronidase test: suitable as substrate, for liver and bacterial enzymes
UsesPhenolphthalein β-D-Glucuronide is a commonly used glucuronide conjugate for β-glucuronidase measurements. Highly water-soluble.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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