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

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SPF-32629A

	Properties	Image
MNX_ID	MNXM108987
reference	chebi:66517
formula	C₁₇H₁₉NO₄
global charge	0
mol weight	301.342
InChIKey	ATDHCZKCFPIQOT-UHFFFAOYSA-N
InChI	InChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)
SMILES	CC(C)CC(=O)OC(C1=CC=CC=C1)C1=CC(O)=CC(=O)N1

MNX internals

InChI (mnx)	InChI=1/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)/t17?
SMILES (mnx)	[CH3:1][CH:11]([CH3:2])[CH2:8][C:16](=[O:21])[O:22][CH:17]([C:12]1=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]1)[C:14]1=[N:18][C:15]([OH:20])=[CH:10][C:13]([OH:19])=[CH:9]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66517 chebi:66517 ATDHCZKCFPIQOT-UHFFFAOYSA-N	SPF-32629A (+/-)-SPF32629A (4-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)(phenyl)methyl 3-methylbutanoate