MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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4-nitrophenyl alpha-D-galactoside

	Properties	Image
MNX_ID	MNXM14780
reference	chebi:546840
formula	C₁₂H₁₅NO₈
global charge	0
mol weight	301.251
InChIKey	IFBHRQDFSNCLOZ-IIRVCBMXSA-N
InChI	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
SMILES	O=[N+]([O-])C1=CC=C(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1

MNX internals

InChI (mnx)	InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
SMILES (mnx)	[CH:1]1=[CH:3][C:7]([O:20][C@@H:12]2[C@H:11]([OH:17])[C@@H:10]([OH:16])[C@@H:9]([OH:15])[C@@H:8]([CH2:5][OH:14])[O:21]2)=[CH:4][CH:2]=[C:6]1[N+:13]([O-:18])=[O:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:546840 chebi:546840 IFBHRQDFSNCLOZ-IIRVCBMXSA-N	4-nitrophenyl alpha-D-galactoside 1-O-(4-nitrophenyl)-alpha-D-galactopyranose 1-O-(4-nitrophenyl)-alpha-D-galactose 1-O-(p-nitrophenyl)-alpha-D-galactopyranose 1-O-(p-nitrophenyl)-alpha-D-galactose 4-nitrophenyl-alpha-D-galactopyranoside 4-nitrophenyl-alpha-D-galactoside p-Nitrophenyl alpha-D-galactopyranoside p-nitrophenyl alpha-D-galactoside p-nitrophenyl-alpha-D-galactopyranoside p-nitrophenyl-alpha-D-galactoside
metacyc.compound:CPD0-2500 metacycM:CPD0-2500 seed.compound:cpd31807 seedM:cpd31807 IFBHRQDFSNCLOZ-IIRVCBMXSA-N	4-nitrophenyl-alpha-D-galactopyranoside 4-nitrophenyl-alpha-D-galactoside p-nitrophenyl-alpha-D-galactopyranoside p-nitrophenyl-alpha-D-galactoside pNPalphaGal
sabiork.compound:24688 sabiorkM:24688 IFBHRQDFSNCLOZ-IIRVCBMXSA-N	p-Nitrophenyl-alpha-D-galactoside 4-Nitrophenyl-alpha-D-galactopyranoside 4-Nitrophenyl-alpha-D-galactoside p-Nitrophenyl-alpha-D-galactopyranoside
seedM:M_cpd31807	secondary/obsolete/fantasy identifier