Molecule

(-)-mandelonitrile

AlkaPlorer ID: AK027437

Synonym: None

IUPAC Name: (2R)-2-hydroxy-2-phenylacetonitrile

Structure

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

InChI: InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1

InChIKey: NNICRUQPODTGRU-QMMMGPOBSA-N

Reference

A cyanogenic glycoside from Passiflora edulis fruits

PubChem CID: 9548674

CAS: 10020-96-9

LOTUS: LTS0009065

SuperNatural Ⅲ: SN0250195-02

NPASS: NPC24625

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Prunus mandshurica	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus sibirica	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hippomane mancinella	Hippomane	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Prunus armeniaca	Prunus	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 133.14999999999998

TPSA？: 44.02

MolLogP？: 1.24358

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001270	C#N.O=Cc1ccccc1>>N#C[C@H](O)c1ccccc1	enzymemap_82195
AKRT015660	N#CCc1ccccc1>>N#C[C@H](O)c1ccccc1	RXN-18098
AKRT015731	N#C[C@H](O)c1ccccc1.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>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	RXN-18095
AKRT015732	N#C[C@H](O)c1ccccc1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	MNXR192542
AKRT015733	N#C[C@H](O)c1ccccc1.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	MNXR192111
AKRT015734	N#C[C@H](O)c1ccccc1>>C#N	MANDELONITRILE-LYASE-RXN
AKRT015735	N#C[C@H](O)c1ccccc1>>C#N.O=Cc1ccccc1	None
AKRT015736	N#C[C@H](O)c1ccccc1>>N#CC(=O)c1ccccc1	RXN-17966
AKRT015737	N#C[C@H](O)c1ccccc1>>NC(=O)[C@H](O)c1ccccc1	enzymemap_84430
AKRT015738	N#C[C@H](O)c1ccccc1>>O=CNCc1ccccc1	MNXR184446
AKRT015739	N#C[C@H](O)c1ccccc1>>O=Cc1ccccc1	MANDELONITRILE-LYASE-RXN
AKRT015753	N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O)c1ccccc1	PRUNASIN-BETA-GLUCOSIDASE-RXN
AKRT015754	N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O)c1ccccc1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	None
AKRT015758	N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O)c1ccccc1	VICIANIN-BETA-GLUCOSIDASE-RXN
AKRT015763	N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1>>N#C[C@H](O)c1ccccc1	RXN-13610
AKRT022278	O/N=C/Cc1ccccc1>>N#C[C@H](O)c1ccccc1	RXN-18096