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

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gemcitabine

	Properties	Image
MNX_ID	MNXM18032
reference	chebi:175901
formula	C₉H₁₁F₂N₃O₄
global charge	0
mol weight	263.2
InChIKey	SDUQYLNIPVEERB-QPPQHZFASA-N
InChI	InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
SMILES	NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C=C1

MNX internals

InChI (mnx)	InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
SMILES (mnx)	[CH:1]1=[CH:2][N:14]([C@H:7]2[C:9]([F:10])([F:11])[C@H:6]([OH:16])[C@@H:4]([CH2:3][OH:15])[O:18]2)[C:8]([OH:17])=[N:13][C:5]1=[NH:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	14
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:175901 chebi:175901 SDUQYLNIPVEERB-QPPQHZFASA-N	gemcitabine 2',2'-Difluorodeoxycytidine 2'-Deoxy-2',2'-difluorocytidine 2'-deoxy-2',2'-difluorocytidine 4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one gemcitabina gemcitabinum
seed.compound:cpd04811 seedM:cpd04811 sabiork.compound:9754 sabiorkM:9754 kegg.compound:C07650 keggC:C07650 SDUQYLNIPVEERB-QPPQHZFASA-N	Gemcitabine
kegg.drug:D02368 keggD:D02368 SDUQYLNIPVEERB-QPPQHZFASA-N	Gemcitabine (USAN/INN)
hmdb:HMDB0014584 SDUQYLNIPVEERB-QPPQHZFASA-N	Gemcitabine 2',2'-DFDC 2',2'-Difluoro-2'-deoxycytidine 2',2'-Difluorodeoxycytidine 2'-Deoxy-2',2''-difluorocytidine-5'-O-monophosphate 2'-Deoxy-2',2'-difluorocytidine 2'-Deoxy-2'-difluorocytidine 4-Amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one DFdCyd Gemcitabina Gemcitabine hydrochloride Gemcitabine, (D-threo-pentafuranosyl)-isomer Gemcitabine, (alpha-D-threo-pentofuranosyl)-isomer Gemcitabine, (beta-D-threo-pentafuranosyl)-isomer Gemcitabinum Gemzar gemcitabine
vmhM:dfdcytd vmhmetabolite:dfdcytd SDUQYLNIPVEERB-QPPQHZFASA-N	Gemcitabine 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
metacyc.compound:CPD-24549 metacycM:CPD-24549 SDUQYLNIPVEERB-QPPQHZFASA-N	gemcitabine
hmdb:HMDB14584 chebi:42752 chebi:5295 keggC:M_C07650 keggD:M_D02368 seedM:M_cpd04811 vmhM:M_dfdcytd	secondary/obsolete/fantasy identifier