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CHEBI:218652 - Simplifungin

ChEBI IDCHEBI:218652
ChEBI NameSimplifungin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H37NO4
Net Charge0
Average Mass331.497
Monoisotopic Mass331.27226
SMILESCCCCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1
InChIKeyYQZPQSWEHQDLFL-ZACQAIPSSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (27400027)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Simplifungin (CHEBI:218652) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
Manual XrefsDatabases
78439437ChemSpider