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yersiniabactin

MNXM22472 is deprecated and here replaced by MNXM732724
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM732724 Image of MNXM732724
referencechebi:29707
formulaC21H27N3O4S3
global charge0
mol weight481.665
InChIKeyJHYVWAMMAMCUIR-VQNLDRKJSA-N
InChIInChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1
SMILESCC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(C3=CC=CC=C3O)=N2)N1
MNX internals
InChI (mnx)InChI=1/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1 Image of MNXM732724
SMILES (mnx)[CH3:1][C:20]([CH3:2])([C@@H:15]([C@@H:12]1[CH2:8][S:30][CH:17]([C@H:13]2[CH2:9][S:29][C:16]([C:11]3=[CH:6][CH:4]=[CH:5][CH:7]=[C:14]3[OH:25])=[N:23]2)[NH:22]1)[OH:26])[C:18]1=[N:24][C@@:21]([CH3:3])([C:19](=[O:27])[OH:28])[CH2:10][S:31]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:29707
chebi:29707
JHYVWAMMAMCUIR-VQNLDRKJSA-N 		yersiniabactin
(4S)-2-[(1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Ybt

kegg.compound:C12038
keggC:C12038
JHYVWAMMAMCUIR-VQNLDRKJSA-N 		Yersiniabactin

seed.compound:cpd08829
seedM:cpd08829
JHYVWAMMAMCUIR-VQNLDRKJSA-M 		Yersiniabactin
yersiniabactin

CHEBI:149525
chebi:149525
JHYVWAMMAMCUIR-VQNLDRKJSA-M 		yersiniabactin(1-)
(4S)-2-[(1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylate

keggC:M_C12038
seedM:M_cpd08829 		secondary/obsolete/fantasy identifier