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Chemistry

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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

Phenolphthalein Glucuronide
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 Weight 494.4 g/mol
Molecular Formula C26H22O10
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass494.12129689 g/mol
Monoisotopic Mass494.12129689 g/mol
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

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