Molecule

(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

AlkaPlorer ID: AK208557

Synonym: None

IUPAC Name: (3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile

SMILES: C[C@@H](CC#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C11H19NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3/t6-,7+,8+,9-,10+,11+/m0/s1

InChIKey: HMHWOCAKHBBOPZ-OVHRRVLLSA-N

PubChem CID: 101691173

LOTUS: LTS0004536

SuperNatural Ⅲ: SN0129524-01

NPASS: NPC103345

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Endoconidiophora coerulescens	Endoconidiophora	Ceratocystidaceae	Microascales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 261.274

TPSA？: 123.17000000000002

MolLogP？: -1.6473199999999997

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT013366	C[C@H](CO)CC#N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>C[C@@H](CC#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXN-20863