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Aloenin A

CAT: 0024-sc-281514Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-281514Size:10 mg
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CAS Number
38412-46-3

Chemical Information

Aloenin

Aloenin is a glycoside.

CAS Number38412-46-3
PubChem CID162305
IUPAC Name6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
Molecular FormulaC19H22O10
Molecular Weight410.4
XLogP0
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity661
SMILES
CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1
InChIKey
KFJNVVJUICKJEQ-LQDZTQBFSA-N
Chemical Structure
2D Structure
2D structure of Aloenin
CAS: 38412-46-3
CID: 162305
Formula: C19H22O10
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP30
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass410.12129689
Monoisotopic Mass410.12129689
Topological Polar Surface Area155 Ų
Heavy Atom Count29
Formal Charge0
Complexity661
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
sc-202450Aloesin
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Alternative Products

CatalogName
361751Aloenin A
GTR19171170-01Aloenin
GTR19269504Aloenin B
HY-N11996-01Aloenin aglycone
HY-N0495RAloenin (Standard)
HY-N11992Aloenin-2'-p-coumaroyl ester

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