CAS 1237479-07-0 | β-D-Glucopyranosiduronic acid, 3,4-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-7-yl | CAS Number 1237479-07-0

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1237479-07-0 | β-D-Glucopyranosiduronic acid, 3,4-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-7-yl

CAS No: 1237479-07-0 Catalog No: AG000L0R MDL No:

Product Description

Catalog Number:

AG000L0R

Chemical Name:

β-D-Glucopyranosiduronic acid, 3,4-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-7-yl

CAS Number:

1237479-07-0

Molecular Formula:

C21H20O11

Molecular Weight:

448.3769

IUPAC Name:

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid

InChI:

InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21?/m0/s1

InChI Key:

BDCRTIDKZGEVEN-YKCLCNASSA-N

SMILES:

OC(=O)[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

Properties

Complexity:

693

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

448.101g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

448.38g/mol

Monoisotopic Mass:

448.101g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

183A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

Literature

Title	Journal
Bioavailability and metabolism of orange juice flavanones in humans: impact of a full-fat yogurt.	Journal of agricultural and food chemistry 20081210
Identification of isomeric flavonoid glucuronides in urine and plasma by metal complexation and LC-ESI-MS/MS.	Journal of mass spectrometry : JMS 20060701