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achromobactin

MNXM40120 is deprecated and here replaced by MNXM735460
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735460 Image of MNXM735460
referencechebi:61346
formulaC22H25N3O16
global charge-4
mol weight587.447
InChIKeyJIVPNYWQBCSFIL-MAVSXWESSA-J
InChIInChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1
SMILESO=C(C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(=O)[O-])C(=O)[O-])NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t11?,20-,21?,22?/m1/s1 Image of MNXM735460
SMILES (mnx)[CH2:1]1[CH2:4][C:21]([C:18](=[O:34])[OH:35])([OH:39])[N:24]([CH2:7][CH2:8][O:41][C:15]([CH2:10][C@:20]([CH2:9][C:12](=[N:23][CH2:6][CH2:3][CH:11]([C:16](=[O:30])[OH:31])[N:25]2[C:14](=[O:28])[CH2:2][CH2:5][C:22]2([C:19](=[O:36])[OH:37])[OH:40])[OH:26])([C:17](=[O:32])[OH:33])[OH:38])=[O:29])[C:13]1=[O:27]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:61346
chebi:61346
JIVPNYWQBCSFIL-MAVSXWESSA-J 		achromobactin
1-[1-carboxylato-3-({(3R)-3-carboxylato-5-[2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]-3-hydroxy-5-oxopentanoyl}amino)propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate

CHEBI:65352
chebi:65352
JIVPNYWQBCSFIL-MAVSXWESSA-N 		achromobactin free acid