1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4S)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m0/s1

2.1.3 InChI Key

FEPAFOYQTIEEIS-WZKFEGCESA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2',5-di-o-galloyl Hamamelose

2. Digalloylhamamelose

3. Hamamelitannin

2.2.2 Depositor-Supplied Synonyms

1. Hamamelitannin

2. 469-32-9

3. Hamamelofuranose2,5-digallate

4. 2',5-digalloylhamamelofuranose

5. Hamamelitanin

6. Chembl465414

7. Chebi:191119

8. Mfcd33023081

9. Q15632711

10. ((2s,3s,4s)-3,4,5-trihydroxytetrahydrofuran-2,4-diyl)bis(methylene) Bis(3,4,5-trihydroxybenzoate)

11. [(2s,3s,4s)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

2.3 Create Date

2010-01-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₀O₁₄
Molecular Weight	484.4 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	484.08530531 g/mol
Monoisotopic Mass	484.08530531 g/mol
Topological Polar Surface Area	244 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	710
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Hamamelitannin

Hamamelitannin

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