1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-[6-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexylidene]amino] sulfate

2.1.2 InChI

InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9+/t8-,10-,11+,12-,13+/m1/s1

2.1.3 InChI Key

MEFPHTVXBPLRLX-KHXSHCKASA-M

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CSCCCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Glucoberteroin

2. 5-(methylthio)pentyl-glucosinolate

3. 5-(methylsulfanyl)pentyl-glucosinolate

4. Q27106749

2.3 Create Date

2006-10-04

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₄NO₉S₃-
Molecular Weight	434.5 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	434.06131986 g/mol
Monoisotopic Mass	434.06131986 g/mol
Topological Polar Surface Area	228 Å²
Heavy Atom Count	26
Formal Charge	-1
Complexity	526
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	1

Glucoberteroin

Glucoberteroin

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