4-Methylsulfinyl-3-butenyl glucosinolate

PubChem CID: 15559531

Connections displayed (default: 10).

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Compound Synonyms	Glucoraphenin, 28463-24-3, 4-Methylsulfinyl-3-butenyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate, Glucoraphasatin sulfoxide, 4-methylsulfinyl-3-butenyl GL, beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)-4- pentenimidate), (((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pent-4-en-1-ylidene)amino)oxy)sulfonic acid
Topological Polar Surface Area	236.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	26.0
Isotope Atom Count	0.0
Molecular Complexity	632.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate
Prediction Hob	0.0
Xlogp	-2.0
Molecular Formula	C12H21NO10S3
Prediction Swissadme	0.0
Inchi Key	ZFLXCZJBYSPSKU-CRHREIPCSA-N
Fcsp3	0.75
Logs	-0.472
Rotatable Bond Count	9.0
Logd	-1.76
Compound Name	4-Methylsulfinyl-3-butenyl glucosinolate
Prediction Hob Swissadme	0.0
Exact Mass	435.033
Formal Charge	0.0
Monoisotopic Mass	435.033
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	435.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	2.0
Esol	-0.6860876000000007
Inchi	InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
Smiles	CS(=O)/C=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
Nring	1.0
Defined Bond Stereocenter Count	2.0

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4-Methylsulfinyl-3-butenyl glucosinolate

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Phytochemical Properties

Associated Connections 125

Plant Connections 125