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CHEBI:217775 - Aquachelin J

ChEBI IDCHEBI:217775
ChEBI NameAquachelin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H72N10O20
Net Charge0
Average Mass1037.088
Monoisotopic Mass1036.49243
SMILESCCCCCCCCCC(=O)NC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(=O)O)C(O)C(=O)O
InChIInChI=1S/C42H72N10O20/c1-4-5-6-7-8-9-10-15-32(59)50-33(34(60)42(69)70)40(66)49-30(22-55)39(65)48-28(20-53)37(63)45-26(16-17-31(43)58)36(62)44-25(13-11-18-51(71)23(2)56)35(61)47-29(21-54)38(64)46-27(41(67)68)14-12-19-52(72)24(3)57/h25-30,33-34,53-55,60,71-72H,4-22H2,1-3H3,(H2,43,58)(H,44,62)(H,45,63)(H,46,64)(H,47,61)(H,48,65)(H,49,66)(H,50,59)(H,67,68)(H,69,70)
InChIKeyBCCHXUONKCNFBI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Halomonas (ncbitaxon:2745) - PubMed (20853137)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aquachelin J (CHEBI:217775) is a oligopeptide (CHEBI:25676)
IUPAC Name 
5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-amino-2-[[2-[[2-[[3-carboxy-2-(decanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
Manual XrefsDatabases
27026197ChemSpider