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

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oseltamivir

	Properties	Image
MNX_ID	MNXM65878
reference	chebi:7798
formula	C₁₆H₂₈N₂O₄
global charge	0
mol weight	312.41
InChIKey	VSZGPKBBMSAYNT-RRFJBIMHSA-N
InChI	InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
SMILES	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

MNX internals

InChI (mnx)	InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
SMILES (mnx)	[CH3:1][CH2:5][CH:12]([CH2:6][CH3:2])[O:22][C@@H:14]1[CH:9]=[C:11]([C:16](=[O:20])[O:21][CH2:7][CH3:3])[CH2:8][C@H:13]([NH2:17])[C@H:15]1[N:18]=[C:10]([CH3:4])[OH:19]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:7798 chebi:7798 VSZGPKBBMSAYNT-RRFJBIMHSA-N	oseltamivir (-)-oseltamivir 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))- Agucort Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate GS-4104 HSDB 7433 Oseltamivir Tamiflu ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate oseltamivirum
seed.compound:cpd05066 seedM:cpd05066 sabiork.compound:10194 sabiorkM:10194 kegg.compound:C08092 keggC:C08092 VSZGPKBBMSAYNT-RRFJBIMHSA-N VSZGPKBBMSAYNT-RRFJBIMHSA-O	Oseltamivir
kegg.drug:D08306 keggD:D08306 VSZGPKBBMSAYNT-RRFJBIMHSA-N	Oseltamivir (INN) Agucort (TN)
hmdb:HMDB0014343 VSZGPKBBMSAYNT-RRFJBIMHSA-N	Oseltamivir (-)-Oseltamivir Agucort Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid GS-4104 HSDB 7433 Oseltamivir phosphate Oseltamivirum Tamiflu ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate oseltamivir
hmdb:HMDB14343 chebi:42582 keggC:M_C08092 keggD:M_D08306 seedM:M_cpd05066	secondary/obsolete/fantasy identifier