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CHEBI:212776 - Aquachelin I

ChEBI IDCHEBI:212776
ChEBI NameAquachelin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H76N10O21
Net Charge0
Average Mass1081.141
Monoisotopic Mass1080.51865
SMILESCCCCCCCCCC(O)CC(=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/C44H76N10O21/c1-4-5-6-7-8-9-10-13-26(60)20-34(62)52-35(36(63)44(72)73)42(69)51-32(23-57)41(68)50-30(21-55)39(66)47-28(16-17-33(45)61)38(65)46-27(14-11-18-53(74)24(2)58)37(64)49-31(22-56)40(67)48-29(43(70)71)15-12-19-54(75)25(3)59/h26-32,35-36,55-57,60,63,74-75H,4-23H2,1-3H3,(H2,45,61)(H,46,65)(H,47,66)(H,48,67)(H,49,64)(H,50,68)(H,51,69)(H,52,62)(H,70,71)(H,72,73)
InChIKeyGMPWCLNTXHKZJN-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 I (CHEBI:212776) 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-3-hydroxy-2-(3-hydroxydodecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
Manual XrefsDatabases
27026184ChemSpider