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

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(7R)-7-aminocephalosporanate

	Properties	Image
MNX_ID	MNXM4186
reference	chebi:58501
formula	C₁₀H₁₂N₂O₅S
global charge	0
mol weight	272.282
InChIKey	HSHGZXNAXBPPDL-HZGVNTEJSA-N
InChI	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
SMILES	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1

MNX internals

InChI (mnx)	InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
SMILES (mnx)	[CH3:1][C:4](=[O:13])[O:17][CH2:2][C:5]1=[C:7]([C:10](=[O:15])[OH:16])[N:12]2[C:8](=[O:14])[C@@H:6]([NH2:11])[C@H:9]2[S:18][CH2:3]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58501 chebi:58501 HSHGZXNAXBPPDL-HZGVNTEJSA-N	(7R)-7-aminocephalosporanate (6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 7beta-aminocephalosporanic acid zwitterion
metacyc.compound:CPD-7271 metacycM:CPD-7271 HSHGZXNAXBPPDL-HZGVNTEJSA-N	(7R)-7 aminocephalosporanate 7-ACA 7-Aminocephalosporanic acid 7-Aminocephalosporinic acid
seed.compound:cpd04878 seedM:cpd04878 HSHGZXNAXBPPDL-HZGVNTEJSA-N	7-ACA (7R)-7 aminocephalosporanate (7R)-7-Aminocephalosporanate 7-Aminocephalosporanic acid 7-Aminocephalosporinic acid
vmhM:acphpnt vmhmetabolite:acphpnt HSHGZXNAXBPPDL-HZGVNTEJSA-N	7-Aminocephalosporanic acid
kegg.compound:C07756 keggC:C07756 HSHGZXNAXBPPDL-HZGVNTEJSA-N	7-Aminocephalosporanic acid (7R)-7-Aminocephalosporanate 7-ACA 7-Aminocephalosporinic acid
sabiork.compound:9860 sabiorkM:9860 HSHGZXNAXBPPDL-HZGVNTEJSA-N	7-Aminocephalosporanic acid 7-ACA 7-Aminocephalosporinic acid
CHEBI:2255 chebi:2255 HSHGZXNAXBPPDL-HZGVNTEJSA-N	7beta-aminocephalosporanic acid (6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7R)-7-Aminocephalosporanate 3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid 7-ACA 7-Aminocephalosporanic acid 7-Aminocephalosporinic acid
keggC:M_C07756 seedM:M_cpd04878 vmhM:M_acphpnt	secondary/obsolete/fantasy identifier