Sinigrin monohydrate

CAT: 0926-FS41061-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-FS41061-01Size:0.25 g

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CAS Number

64550-88-5

MDL Number

MFCD00149447

Smiles

C=CCC (=NOS (=O) (=O) [O-]) SC1C (C (C (C (O1) CO) O) O) O

Molecular Formula

C10H16NO9S2·H2O·K

Molecular Weight

415.48 g/mol

Controlled

Chemical Information

Sinigrin monohydrate

CAS Number	64550-88-5
PubChem CID	23670774
IUPAC Name	potassium;[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate;hydrate
Molecular Formula	C10H18KNO10S2
Molecular Weight	415.5
Topological Polar Surface Area	204
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	509

SMILES

C=CC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.O.[K+]

InChI

InChI=1S/C10H17NO9S2.K.H2O/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);;1H2/q;+1;/p-1/b11-6-;;/t5-,7-,8+,9-,10+;;/m1../s1

InChIKey

IUBVMJHASFBYGW-YEIBXKIESA-M

Chemical Structure

2D Structure

CAS: 64550-88-5

CID: 23670774

Formula: C10H18KNO10S2

MW: 415.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	415.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	415.00091960
Monoisotopic Mass	415.00091960
Topological Polar Surface Area	204 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Catalog	Name
TRC-S487913-50MG	Sinigrin Monohydrate
GTR19153360-01	Sinigrin Monohydrate, synthetic
BA4627-25	Sinigrin
sc-215856	(-) -Sinigrin
HY-N0404R	Sinigrin (Standard)
T2S2104-01	Sinigrin hydrate
HY-N2423-01	Sinigrin (hydrate)
371977	Sinigrin discontinued

Sinigrin monohydrate

Chemical Information

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