Glucobrassicanapin

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: 4-pentenyl glucosinolate, 19041-10-2, Chebi:79318, [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxyhex-5-enimidothioate, 1-s-[(1z)-n-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-d-glucopyranose

Molecular Formula

C₁₂H₂₁NO₉S₂

Molecular Weight

387.4 g/mol

InChI Key

XMJFVIGTHMOGNZ-AHMUMSBHSA-N

[(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid is a natural product found in Brassica incana, Lepidium meyenii, and other organisms with data available.

1 2D Structure

Glucobrassicanapin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate

2.1.2 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

2.1.3 InChI Key

XMJFVIGTHMOGNZ-AHMUMSBHSA-N

2.1.4 Canonical SMILES

C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

2.1.5 Isomeric 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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-pentenyl Glucosinolate

2. 19041-10-2

3. Chebi:79318

4. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxyhex-5-enimidothioate

5. 1-s-[(1z)-n-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-d-glucopyranose

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₁NO₉S₂
Molecular Weight	387.4 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	387.06577359 g/mol
Monoisotopic Mass	387.06577359 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	533
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