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Glucosinalbate

CAT: 0127-BUP24191-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24191-04Size:25 mg
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CAS Number
19253-84-0
MDL Number
MFCD00210572
Purity
≥98%
Smiles
O[C@H]1[C@H] (O) [C@@H] (CO) O[C@@H] (S/C (CC2=CC=C (O) C=C2) =N/CS (O) (=O) =O) [C@@H]1O

Chemical Information

Glucosinalbin

Glucosinalbin is an alkylglucosinolate.

CAS Number19253-84-0
PubChem CID9601115
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Molecular FormulaC14H19NO10S2
Molecular Weight425.4
XLogP-0.6
Topological Polar Surface Area220
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity602
SMILES
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChIKey
WWBNBPSEKLOHJU-BXLHIMNRSA-N
Chemical Structure
2D Structure
2D structure of Glucosinalbin
CAS: 19253-84-0
CID: 9601115
Formula: C14H19NO10S2
MW: 425.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.4
XLogP3-0.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass425.04503815
Monoisotopic Mass425.04503815
Topological Polar Surface Area220 Ų
Heavy Atom Count27
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T13706-01Glucosinalbate
GTR19183118Glucosinalbate potassium
HY-N7257AGlucosinalbate (potassium)

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