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Chemistry

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Also known as: Apigenin 7-beta-d-glucoside, Schembl113368, Chembl2165585, Akos005145771, Ac-30269, Q-100665

Molecular Formula

C₂₁H₂₀O₁₀

Molecular Weight

432.4 g/mol

InChI Key

KMOUJOKENFFTPU-MKJMBMEGSA-N

1 2D Structure

Apigenin-7-O-Glucoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2.1.2 InChI

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1

2.1.3 InChI Key

KMOUJOKENFFTPU-MKJMBMEGSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Apigenin 7-beta-d-glucoside

2. Schembl113368

3. Chembl2165585

4. Akos005145771

5. Ac-30269

6. Q-100665

7. Apigenin-7-glucosideapigenin-7-o-beta-d-glucopyranoside

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀O₁₀
Molecular Weight	432.4 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	432.10564683 g/mol
Monoisotopic Mass	432.10564683 g/mol
Topological Polar Surface Area	166 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	675
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1