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CHEBI:222717 - Ruckerbactin

ChEBI IDCHEBI:222717
ChEBI NameRuckerbactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H65N15O19
Net Charge0
Average Mass1156.134
Monoisotopic Mass1155.45811
SMILESNC(N)=NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc(O)c1O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cccc(O)c1O)C(=O)O
InChIInChI=1S/C48H65N15O19/c49-46(50)55-16-4-10-25(58-37(71)22-7-1-13-31(65)34(22)68)40(74)61-28(19-64)44(79)82-21-30(63-42(76)27(12-6-18-57-48(53)54)60-39(73)24-9-3-15-33(67)36(24)70)45(80)81-20-29(43(77)78)62-41(75)26(11-5-17-56-47(51)52)59-38(72)23-8-2-14-32(66)35(23)69/h1-3,7-9,13-15,25-30,64-70H,4-6,10-12,16-21H2,(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)(H,63,76)(H,77,78)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/t25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyXCOHICMVRLNUCU-WPMUBMLPSA-N
Species of MetaboliteComponentSourceComments
Yersinia (ncbitaxon:629) - PubMed (34942075)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ruckerbactin (CHEBI:222717) is a depsipeptide (CHEBI:23643)