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Phenolphthalein b-D-Glucuronide (~90%)

CAT: 0572-TRC-P318015-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P318015-500MGSize:500 mg
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CAS Number
15265-26-6
Synonyms
4-[1,3-Dihydro-1-(4-hydroxyphenyl)-3-oxo-1-isobenzofuranyl]phenyl beta-D-Glucopyranosiduronic Acid; p-[3-(p-Hydroxyphenyl)phthalidyl]phenyl beta-D-Glucosiduronic Acid; Phenolphthalein Glucuronide; Phenolphthalein mono-beta-Glucuronide; Phenolphthalein Monoglucuronide; Phenolphthalein-4'-beta-D-glucopyranosiduronide; Phenolphthalein-beta-D-glucosiduronate; Phenolphthalein-beta-glucuronide
Hazard Statement
No Data Available
Smiles
O[C@H]1[C@H](Oc2ccc(cc2)C3(OC(=O)c4ccccc34)c5ccc(O)cc5)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O
Molecular Formula
C26H22O10
Molecular Weight
494.45
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Phenolphthalein glucuronide

RN given refers to parent cpd

CAS Number15265-26-6
PubChem CID3032634
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC26H22O10
Molecular Weight494.4
XLogP2.3
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity805
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1
InChIKey
FXJYOZKDDSONLX-XADSOVDISA-N
Chemical Structure
2D Structure
2D structure of Phenolphthalein glucuronide
CAS: 15265-26-6
CID: 3032634
Formula: C26H22O10
MW: 494.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.4
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass494.12129689
Monoisotopic Mass494.12129689
Topological Polar Surface Area163 Ų
Heavy Atom Count36
Formal Charge0
Complexity805
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-137426Phenolphthalein β-D-glucuronide
258062-01Phenolphthalein b-D-glucuronide sodium salt monohydrate
GC6187-1gPhenolphthalein 4''-O-β-D-glucuronide
BICL2489-01Phenolphthalein 4'-O-ß-D-glucuronide
HY-137426A-01Phenolphthalein glucuronide (sodium)
462393-01Phenolphthalein β-D-Glucuronide discontinued. See 294508
BICL2491-01Phenolphthalein 4'-O-ß-D-glucuronide, sodium salt
sc-286651APhenolphthalein Glucuronide, Sodium Salt
P07045Phenolphthalein Glucuronide Sodium Salt
462705-01Piroxicam N-β-D-Glucuronide (90%)

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