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

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ceftriaxone

	Properties	Image
MNX_ID	MNXM1107846
reference	chebi:29007
formula	C₁₈H₁₈N₈O₇S₃
global charge	0
mol weight	554.592
InChIKey	VAAUVRVFOQPIGI-SPQHTLEESA-N
InChI	InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
SMILES	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)NN3C)CS[C@H]12)C1=CSC(N)=N1

MNX internals

InChI (mnx)	InChI=1/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
SMILES (mnx)	[CH3:1][N:25]1[C:18]([S:36][CH2:4][C:6]2=[C:10]([C:16](=[O:31])[OH:32])[N:26]3[C:14](=[O:30])[C@@H:9](/[N:21]=[C:11]([C:8](/[C:7]4=[CH:5][S:35][C:17](=[NH:19])[NH:20]4)=[N:24]\[O:33][CH3:2])\[OH:27])[C@H:15]3[S:34][CH2:3]2)=[N:22][C:12](=[O:28])[C:13](=[O:29])[NH:23]1

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:29007 chebi:29007 VAAUVRVFOQPIGI-SPQHTLEESA-N	ceftriaxone (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid ceftriaxona ceftriaxonum rocephin
sabiork.compound:8841 sabiorkM:8841 kegg.compound:C06683 keggC:C06683 VAAUVRVFOQPIGI-SPQHTLEESA-N	Ceftriaxone
kegg.drug:D07659 keggD:D07659 VAAUVRVFOQPIGI-SPQHTLEESA-N	Ceftriaxone (INN) Ceftriaxone (TN)
hmdb:HMDB0015343 VAAUVRVFOQPIGI-SPQHTLEESA-N	Ceftriaxone (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Anhydrous ceftriaxone sodium Benaxona Boehringer mannheim brand OF ceftriaxone sodium CTRX Cefatriaxone Cefaxona Ceftrex Ceftriaxon Ceftriaxon curamed Ceftriaxon hexal Ceftriaxona Ceftriaxona LDP torlan Ceftriaxona andreu Ceftriaxone irex Ceftriaxone sodium Ceftriaxone sodium, anhydrous Ceftriaxone, disodium salt Ceftriaxone, disodium salt, hemiheptahydrate Ceftriaxonum Ceftriazone Columbia brand OF ceftriaxone Curamed brand OF ceftriaxone sodium Fustery brand OF ceftriaxone sodium Galen brand OF ceftriaxone sodium Hexal brand OF ceftriaxone sodium Hoffman la roche brand OF ceftriaxone sodium Hoffman-la roche brand OF ceftriaxone sodium Inibsa brand OF ceftriaxone sodium Irex brand OF ceftriaxone Lendacin Longacef Longaceph Pisa brand OF ceftriaxone sodium Rocefalin Rocefin Rocephin Rocephine Roche brand OF ceftriaxone sodium Sodium, ceftriaxone Syntex brand OF ceftriaxone sodium Tacex Terbac ceftriaxone
seed.compound:cpd04084 seedM:cpd04084 VAAUVRVFOQPIGI-SPQHTLEESA-N	Ceftriaxone Ceftriaxonum biotrakson ceftriaxona ceftriaxone ceftriazone rocephin
CHEBI:53658 chebi:53658 VAAUVRVFOQPIGI-SPQHTLEESA-M	ceftriaxone(1-) (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate
metacyc.compound:CPD-12294 metacycM:CPD-12294 VAAUVRVFOQPIGI-SPQHTLEESA-N	ceftriaxone Ceftriaxonum biotrakson ceftriaxona ceftriazone rocephin
hmdb:HMDB15343 chebi:23059 chebi:3513 chebi:446214 keggC:M_C06683 keggD:M_D07659 seedM:M_cpd04084	secondary/obsolete/fantasy identifier