Bergenin monohydrate

CAT: 0024-sc-205601Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-205601Size:1 mg

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CAS Number

477-90-7

Chemical Information

Bergenin

Bergenin is a natural product found in Cenostigma gardnerianum. It has a role as a metabolite.

CAS Number	477-90-7
PubChem CID	66065
IUPAC Name	(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Molecular Formula	C14H16O9
Molecular Weight	328.27
XLogP	-1
Topological Polar Surface Area	146
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	458

SMILES

COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O

InChI

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1

InChIKey

YWJXCIXBAKGUKZ-HJJNZUOJSA-N

Chemical Structure

2D Structure

CAS: 477-90-7

CID: 66065

Formula: C14H16O9

MW: 328.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	328.27
XLogP3	-1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	328.07943208
Monoisotopic Mass	328.07943208
Topological Polar Surface Area	146 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	458
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
40039741-25mg	Bergenin monohydrate
N1369-20	Bergenin