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Hamamelitannin

CAT: 1596-AR-H01057-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-H01057-02Size:25 Units
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CAS Number
469-32-9
Synonyms
[ (2S,3S,4S) -3,4,5-trihydroxy-4-[ (3,4,5-trihydroxybenzoyl) oxymethyl]oxolan-2-yl]methyl3,4,5-trihydroxybenzoate
Molecular Formula
C20H20O14
Molecular Weight
484.37
API Name
Hamamelitannin

Chemical Information

Hamamelitannin

hamamelitannin has been reported in Hamamelis virginiana and Liquidambar formosana with data available.

CAS Number469-32-9
PubChem CID21145076
IUPAC Name[(2R,3R,4R)-4-formyl-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxypentyl] 3,4,5-trihydroxybenzoate
Molecular FormulaC20H20O14
Molecular Weight484.4
XLogP-1.3
Topological Polar Surface Area252
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity693
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@](COC(=O)C2=CC(=C(C(=C2)O)O)O)(C=O)O)O)O
InChI
InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2/t14-,17-,20-/m1/s1
InChIKey
STINYPFJROKCKD-WIBUTAKZSA-N
Chemical Structure
2D Structure
2D structure of Hamamelitannin
CAS: 469-32-9
CID: 21145076
Formula: C20H20O14
MW: 484.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.4
XLogP3-1.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass484.08530531
Monoisotopic Mass484.08530531
Topological Polar Surface Area252 Ų
Heavy Atom Count34
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBZ2322Hamamelitannin

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