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aerobactin

Properties

Image

Occurences in reactions

MNX_ID

MNXM1101938

	#reac
in my sandbox	0
in MNXref (generic)	13
in models (compartimentalized)	11

formula

C₂₂H₃₃N₄O₁₃

charge

-3

mass

561.20606

reference

chebi:58396

InChIKey

KDHHWXGBNUCREU-HOTGVXAUSA-K

InChI

InChI=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

SMILES

CC(=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-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58396 chebi:58396	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	Aerobactin
bigg.metabolite:arbtn biggM:arbtn	Aerobactin minus Fe3
hmdb:HMDB0004051	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 Ferric-aerobactin aerobactin
seed.compound:cpd15411 seedM:cpd15411	aerobactin minus Fe3 arbtn
CHEBI:18157 chebi:18157	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	aerobactin aerobactin minus Fe3
hmdb:HMDB04051 chebi:13745 chebi:2499 biggM:M_arbtn keggC:M_C05554 seedM:M_cpd15411	secondary/obsolete/fantasy identifier