Molecule

2-[(6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(4-hydroxyphenyl)acetonitrile

AlkaPlorer ID: AK104576

Synonym: None

IUPAC Name: (2S)-2-[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile

SMILES: N#C[C@@H](O[C@@H]1O[C@H](OO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1

InChI: InChI=1S/C13H15NO8/c14-5-8(6-1-3-7(15)4-2-6)20-12-10(17)9(16)11(18)13(21-12)22-19/h1-4,8-13,15-19H/t8-,9-,10-,11+,12-,13-/m1/s1

InChIKey: KNDPSAIVRFVRBF-JOLBHGKHSA-N

PubChem CID: 17751003

NPASS: NPC171156

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Borago officinalis	Borago	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver nudicaule	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sorghum bicolor	Sorghum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Macadamia ternifolia	Macadamia	Proteaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 313.26200000000006

TPSA？: 152.63

MolLogP？: -0.7718200000000008

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi