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Also known as: 15265-26-6, Phenolphthalein glucuronic acid, (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, Phenolphthalein beta-d-glucuronide, 0s390i6642, (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-(1-(4-hydroxyphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)phenoxy)tetrahydro-2h-pyran-2-carboxylic acid

Molecular Formula

C₂₆H₂₂O₁₀

Molecular Weight

494.4 g/mol

InChI Key

FXJYOZKDDSONLX-XADSOVDISA-N

FDA UNII

0S390I6642

1 2D Structure

Phenolphthalein Glucuronide

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

FXJYOZKDDSONLX-XADSOVDISA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

0S390I6642

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Phenolphthalein Glucuronide Sodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 15265-26-6

2. Phenolphthalein Glucuronic Acid

3. (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

4. Phenolphthalein Beta-d-glucuronide

5. 0s390i6642

6. (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-(1-(4-hydroxyphenyl)-3-oxo-1,3-dihydroisobenzofuran-1-yl)phenoxy)tetrahydro-2h-pyran-2-carboxylic Acid

7. Unii-0s390i6642

8. Phenolphthalein-b-d-glucuronide

9. Schembl2246058

10. Phenolphthalein-beta-d-glucuronide

11. Phenolphthaleinglucuronicacid

12. Phenolphthalein Monoglucuronide

13. Phenolphthalein- Beta -d-glucuronic Acid

14. Phenolphthalein .beta.-d-glucuronide

15. Phenolphthalein Beta-d-glucuronide, >=98% (tlc)

16. Q27237164

17. Phenolphthalein Beta-d-glucuronide, Beta-glucuronidase Substrate

18. .beta.-d-glucopyranosiduronic Acid, 4-(1,3-dihydro-1-(4-hydroxyphenyl)-3-oxo-1-isobenzofuranyl)phenyl

19. Beta-d-glucopyranosiduronic Acid, 4-(1,3-dihydro-1-(4-hydroxyphenyl)-3-oxo-1-isobenzofuranyl)phenyl

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₂O₁₀
Molecular Weight	494.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	494.12129689 g/mol
Monoisotopic Mass	494.12129689 g/mol
Topological Polar Surface Area	163 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	805
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1