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

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enterobactin

	Properties	Image
MNX_ID	MNXM883
reference	chebi:77805
formula	C₃₀H₂₆N₃O₁₅
global charge	-1
mol weight	668.544
InChIKey	SERBHKJMVBATSJ-BZSNNMDCSA-M
InChI	InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-1/t16-,17-,18-/m0/s1
SMILES	O=C(N[C@H]1COC(=O)[C@@H](NC(=O)C2=CC=CC(O)=C2O)COC(=O)[C@@H](NC(=O)C2=C(O)C(O)=CC=C2)COC1=O)C1=CC=CC(O)=C1[O-]

MNX internals

InChI (mnx)	InChI=1/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
SMILES (mnx)	[CH:1]1=[CH:4][C:13]([C:25](=[N:31][C@H:16]2[CH2:10][O:46][C:29](=[O:44])[C@@H:18]([N:33]=[C:27]([C:15]3=[C:24]([OH:39])[C:21]([OH:36])=[CH:9][CH:3]=[CH:6]3)[OH:42])[CH2:12][O:48][C:30](=[O:45])[C@@H:17]([N:32]=[C:26]([C:14]3=[C:23]([OH:38])[C:20]([OH:35])=[CH:8][CH:2]=[CH:5]3)[OH:41])[CH2:11][O:47][C:28]2=[O:43])[OH:40])=[C:22]([OH:37])[C:19]([OH:34])=[CH:7]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	27
in models (compartimentalized)	18

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-1222366 reactomeM:R-ALL-1222366 CHEBI:77805 chebi:77805 SERBHKJMVBATSJ-BZSNNMDCSA-M	enterobactin 2-({(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate enterobactin(1-)
hmdb:HMDB0032199 SERBHKJMVBATSJ-BZSNNMDCSA-N	Chymosin preparation, escherichia coli k-12 (3S-(3R,7R,11R*))-N,n',n''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide) Enterobactin Enterochelin H6ENT N-[(3S,7S,11S)-7,11-bis(2,3-dihydroxybenzamido)-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzamide Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester enterobactin
seed.compound:cpd03453 seedM:cpd03453 SERBHKJMVBATSJ-BZSNNMDCSA-N	Enterobactin Enterochelin Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester enter enterobactin
bigg.metabolite:enter biggM:enter SERBHKJMVBATSJ-UHFFFAOYSA-N	Enterochelin
sabiork.compound:8179 sabiorkM:8179 kegg.compound:C05821 keggC:C05821 SERBHKJMVBATSJ-BZSNNMDCSA-N	Enterochelin Enterobactin Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester
CHEBI:38150 chebi:38150 SERBHKJMVBATSJ-BZSNNMDCSA-H	enterobactin(6-) 3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate ent(6-)
metacyc.compound:ENTEROBACTIN metacycM:ENTEROBACTIN SERBHKJMVBATSJ-BZSNNMDCSA-N	enterobactin (2,3-dihydroxybenzoylserine)3 N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-L-serine-(3->1(3))-lactone enterochelin
CHEBI:28855 chebi:28855 SERBHKJMVBATSJ-BZSNNMDCSA-N	enterobactin (3S-(3R,7R,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide) Enterobactin Enterochelin H6ent N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide) Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester
hmdb:HMDB32199 chebi:23923 chebi:4799 biggM:M_enter keggC:M_C05821 seedM:M_cpd03453	secondary/obsolete/fantasy identifier