Ellagic acid hydrate

CAT: 1407-AB2408Size: 20 mgDry Ice: NoHazardous: No

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CAT#:1407-AB2408Size:20 mg

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CAS Number

314041-08-2

Purity

98% (HPLC)

Molecular Formula

C14H8O9

Molecular Weight

320.207

Chemical Information

Ellagic acid hydrate

CAS Number	314041-08-2
PubChem CID	16212384
IUPAC Name	6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;hydrate
Molecular Formula	C14H8O9
Molecular Weight	320.21
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	475

SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O

InChI

InChI=1S/C14H6O8.H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;/h1-2,15-18H;1H2

InChIKey

UOZZJRXBNGVIKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 314041-08-2

CID: 16212384

Formula: C14H8O9

MW: 320.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	320.21
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Exact Mass	320.01683183
Monoisotopic Mass	320.01683183
Topological Polar Surface Area	135 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	475
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AB0876	Ellagic acid
AB1414	D-Galacturonic acid hydrate
AB1293	Oxypeucedanin hydrate
AB2289	Meranzin hydrate
AB0481	Hyoscyamine sulfate hydrate
AB3548	Eucomic acid
AB3489	Cannabigerolic acid
AD0516	Linoleic acid
AB3356	Nordihydroguaiaretic acid
AB3287	Pyrocatechuic acid