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enterobactin

PropertiesImage
MNX_IDMNXM883 Image of MNXM883
referencechebi:77805
formulaC30H26N3O15
global charge-1
mol weight668.544
InChIKeySERBHKJMVBATSJ-BZSNNMDCSA-M
InChIInChI=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
SMILESO=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(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 Image of MNXM883
SMILES (mnx)[CH2:1]1[CH2:2][C:13](=[CH2:14])[CH:9]([CH2:12][C:17]([c:18]2[c:20]([CH3:23])[c:22]([CH3:26])[cH:25][cH:24][cH:21]2)=[CH2:19])[CH2:7][CH2:16][C:4](=[CH2:6])[C@@H:3]([O:38][O:40]([O:39]2=[O:41][O:43]=[O:44][O:45]([OH:46])=[O:47]2[OH:48])=[O:42])[CH2:5][CH2:15][C:8](=[CH2:11])[C@@H:10]1[CH2:27][C:29]([C:28]1=[CH:30][N:32]=[N:33][O:34]([OH:35])=[O:36]1[OH:37])=[NH:31]
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
IdentifierDescription

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