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aerobactin

PropertiesImage
MNX_IDMNXM1101938 Image of MNXM1101938
referencechebi:58396
formulaC22H33N4O13
global charge-3
mol weight561.521
InChIKeyKDHHWXGBNUCREU-HOTGVXAUSA-K
InChIInChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1
SMILESCC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1 Image of MNXM1101938
SMILES (mnx)[CH3:1][C:13]([N:25]([CH2:9][CH2:5][CH2:3][CH2:7][C@@H:15]([C:19](=[O:31])[OH:32])[N:23]=[C:17]([CH2:11][C:22]([CH2:12][C:18](=[N:24][C@@H:16]([CH2:8][CH2:4][CH2:6][CH2:10][N:26]([C:14]([CH3:2])=[O:28])[OH:39])[C:20](=[O:33])[OH:34])[OH:30])([C:21](=[O:35])[OH:36])[OH:37])[OH:29])[OH:38])=[O:27]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)12
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58396
chebi:58396
KDHHWXGBNUCREU-HOTGVXAUSA-K 		aerobactin
(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate
N(2),N(2)'-(3-carboxylato-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysinate)
aerobactinate trianion
aerobactinate(3-)

kegg.compound:C05554
keggC:C05554
KDHHWXGBNUCREU-HOTGVXAUSA-N 		Aerobactin

bigg.metabolite:arbtn
biggM:arbtn
KDHHWXGBNUCREU-HOTGVXAUSA-K 		Aerobactin minus Fe3
hmdb:HMDB0004051
KDHHWXGBNUCREU-HOTGVXAUSA-N 		Aerobactin
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid
aerobactin

seed.compound:cpd15411
seedM:cpd15411
KDHHWXGBNUCREU-HOTGVXAUSA-K 		aerobactin minus Fe3
arbtn

CHEBI:18157
chebi:18157
KDHHWXGBNUCREU-HOTGVXAUSA-N 		aerobactin
(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid
Aerobactin
N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)

metacyc.compound:AEROBACTIN
metacycM:AEROBACTIN
KDHHWXGBNUCREU-HOTGVXAUSA-K 		aerobactin
aerobactin minus Fe3

hmdb:HMDB04051
chebi:13745
chebi:2499
biggM:M_arbtn
keggC:M_C05554
seedM:M_cpd15411 		secondary/obsolete/fantasy identifier