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

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cefotiam

	Properties	Image
MNX_ID	MNXM45986
reference	chebi:355510
formula	C₁₈H₂₃N₉O₄S₃
global charge	0
mol weight	525.642
InChIKey	QYQDKDWGWDOFFU-IUODEOHRSA-N
InChI	InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
SMILES	CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N)=N3)[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
SMILES (mnx)	[CH3:1][N:25]([CH3:2])[CH2:3][CH2:4][N:26]1[C:18]([S:34][CH2:7][C:9]2=[C:13]([C:16](=[O:30])[OH:31])[N:27]3[C:14](=[O:29])[C@@H:12]([N:21]=[C:11]([CH2:5][C:10]4=[CH:8][S:33][C:17](=[NH:19])[NH:20]4)[OH:28])[C@H:15]3[S:32][CH2:6]2)=[N:22][N:23]=[N:24]1

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:355510 chebi:355510 QYQDKDWGWDOFFU-IUODEOHRSA-N	cefotiam (6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid CEFOTIAM CTM cefotiamum
sabiork.compound:24706 sabiorkM:24706 kegg.compound:C21544 keggC:C21544 QYQDKDWGWDOFFU-IUODEOHRSA-N	Cefotiam
kegg.drug:D07648 keggD:D07648 QYQDKDWGWDOFFU-IUODEOHRSA-N	Cefotiam (INN) Aspil (TN)
hmdb:HMDB0014374 QYQDKDWGWDOFFU-IUODEOHRSA-N	Cefotiam (6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate (6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Abbott 48999 Abbott-48999 Abbott48999 Aspil CGP 14221 e CGP-14221-e CTM Cefotiam hydrochloride Cefotiamum Ceradolan Haloapor Halospor Hydrochloride, cefotiam SCE 963 SCE-963 cefotiam
hmdb:HMDB14374 keggC:M_C21544 keggD:M_D07648	secondary/obsolete/fantasy identifier