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Glucobrassicanapin

CAT: 0931-TN8037-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8037-01Size:10 mg
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CAS Number
19041-10-2
Bioactivity
Glucobrassicanapin, a thioglucoside, is isolated from rapeseed meal.
Smiles
S(C(=NOS(=O)(=O)O)CCCC=C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Molecular Formula
C12H21NO9S2
Molecular Weight
387.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Glucobrassicanapin

Glucobrassicanapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).

CAS Number19041-10-2
PubChem CID5485207
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate
Molecular FormulaC12H21NO9S2
Molecular Weight387.4
XLogP-0.4
Topological Polar Surface Area200
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count24
Formal Charge0
Complexity533
SMILES
C=CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKey
XMJFVIGTHMOGNZ-AHMUMSBHSA-N
Chemical Structure
2D Structure
2D structure of Glucobrassicanapin
CAS: 19041-10-2
CID: 5485207
Formula: C12H21NO9S2
MW: 387.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.4
XLogP3-0.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass387.06577359
Monoisotopic Mass387.06577359
Topological Polar Surface Area200 Ų
Heavy Atom Count24
Formal Charge0
Complexity533
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
JH918617Glucobrassicanapin
HY-N10345Glucobrassicanapin (potassium)
MBS5823956Glucobrassicanapin potassium
VJA55058-01Glucobrassicanapin potassium salt

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