gluconapin

Chemical Formula:

C₁₁H₁₈NO₉S₂

Molecular Weight:

372.384 Daltons

Monoisotopic Mass:

373.0501225940001 Daltons

SMILES:

C=CCCC(=NOS(=O)(=O)[O-])SC1(OC(CO)C(O)C(O)C(O)1)

InChI:

1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChIKey:

PLYQBXHVYUJNQB-BZVDQRPCSA-M

Synonyms

3-butenyl-glucosinolate
but-3-enyl-glucosinolate
4-isothiocyanato-1-butene-glucosinolate

Databases

MetaCyc: CPDQT-273

MetaboLights: MTBLC5411

HMDB: HMDB38427

KEGG: C08415

ChemSpider: 7827542

PubChem (CID): 9548619

ChEBI: 5411

KNApSAcK: C00007586

Seed: cpd05327

MetaNetX: MNXM8656