CHEBI:218652 - Simplifungin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Simplifungin
ChEBI ID CHEBI:218652
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H37NO4
Net Charge 0
Average Mass 331.497
Monoisotopic Mass 331.27226
InChI InChI=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
InChIKey YQZPQSWEHQDLFL-ZACQAIPSSA-N
SMILES O=C(O)[C@@H](N)[C@H](O)CCCCCCCC[C@H](O)CCCCCC
Metabolite of Species Details
Simplicillium (NCBI:txid292631) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Simplifungin (CHEBI:218652) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name
(2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid
Manual Xref Database
78439437 ChemSpider
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