AG002Z99

29741-09-1 | β-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl

AG002Z99

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CAS Number	29741-09-1
Catalog Number	AG002Z99(AGN-PC-0R57L2)
Chemical Name	β-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
IUPAC Name	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
InChI	InChI=1S/C21H18O11/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/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChI Key	JBFOLLJCGUCDQP-ZFORQUDYSA-N
MDL Number	MFCD00067745
Molecular Formula	C21H18O11
Molecular Weight	446.3610
SMILES	O=C([C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(C=C(C4=CC=C(O)C=C4)O3)=O)O1)O
UNII	2CQ5KB3CH0
Synonyms	apigenin-7-O-beta-D-glucuronide, apigenin-7-O-glucuronide, Apigenin 7-glucuronide, Apigenin 7-O-b-glucuronide, 29741-09-1, Apigenin-7-glucuronide, apigenin-7-o-glucuronide, UNII-2CQ5KB3CH0, 2CQ5KB3CH0, CHEMBL254213, Scutellarin A, Apigenin 7-O-glucuronide, Apigenin 7-beta-glucuronide, apigenin-7-O-beta-D-glucuronide, Apigenin 7-O-beta-D-glucuronide, Apigenin-7-O-beta-D-glucuronoside, Apigenin 7-O-beta-D-glucuronopyranoside, AC1NSY61, MEGxp0_000795, SCHEMBL2400851, ACon1_001025, DTXSID10183893, apigenin-7-O-betaD-glucuronic acid, HY-N1454, Apigenin 7-O-.beta.-D-glucuronide, BDBM50241345, MFCD23699539, ZINC13543704, AKOS016011643, MCULE-4250331318, NCGC00169746-01, AJ-64133, AX8243864, CS-0016900, FT-0698185, Apigenin 7-glucuronide, >=95% (LC/MS-ELSD), Apigenin 7-O-glucuronide, primary pharmaceutical reference standard, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl), NCGC00169746-02!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, Apigenin 7beta-glucuronide, D01LWJ, NSC622811, ACN-047170, CID5319484,

Complexity	746
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	446.085g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	446.364g/mol
Monoisotopic Mass	446.085g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	183A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number