Summary
IMPPAT Phytochemical identifier: IMPHY007587
Phytochemical name: Pentylglucosinolate
Synonymous chemical names:pentyl glucosinolate
External chemical identifiers:CID:9548728
Chemical structure information
SMILES:
CCCCC/C(=NOS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OInChI:
InChI=1S/C12H23NO9S2/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/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1InChIKey:
HWFSIYKVSPYQJX-KALKGZTMSA-MDeepSMILES:
CCCCC/C=NOS=O)=O)[O-]))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))OFunctional groups:
C/C(=NOS(=O)(=O)[O-])S[C@@H](C)OC, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCOCC1Scaffold Graph/Node level:
C1CCOCC1Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Amino acid glycosides
NP Classifier Class: Glucosinolates
NP-Likeness score: 0.796
Chemical structure download