Vitamin
6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Identity
Vitamin
6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 266052
2D Structure
Properties
C14H15NO7
Molecular Formula
309.27
Molecular Weight
g/mol
309.0849
Exact Mass
Da
-0.3
XLogP
Drug-like (Lipinski: < 5)
140
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
442
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)C(=O)O)O)O)OIsomeric SMILES
SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)C(=O)O)O)O)OSynonyms(12)
6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidVitamincyano(phenyl)methyl hexopyranosiduronic acidNSC103055; Mandelonitrile beta-glucuronideDTXSID30927998l-Mandelonitrile-.beta.-glucuronosideNSC-103055L-Mandelonitrile-.beta.-glucuronic acid.beta.-D-Glucopyranosiduronic acid, (R)-Cyanophenylmethyl-.beta.-D-glucopyranosiduronic acid.beta.-D-Glucopyranosiduronic acid, .alpha.-cyanobenzylbeta-D-Glucopyranosiduronic acid, (R)-cyanophenylmethyl
Data from PubChem (NCBI)
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