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CHEBI:221115 - Aureobasidin S1

ChEBI IDCHEBI:221115
ChEBI NameAureobasidin S1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H90N8O12S
Net Charge0
Average Mass1135.480
Monoisotopic Mass1134.63989
SMILESCC[C@H](C)[C@H]1OC(=O)[C@@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)/t38-,41-,42-,43-,44+,45-,46-,47-,48+,49-,80-/m0/s1
InChIKeyLWWLFVPYKYLVRJ-SCHXBXISSA-N
Species of MetaboliteComponentSourceComments
Aureobasidium (ncbitaxon:5579) - PubMed (8226313)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aureobasidin S1 (CHEBI:221115) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9S,12R,15R,18S,21S,24S,27R)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-[2-[(R)-methylsulinyl]ethyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Manual XrefsDatabases
78442894ChemSpider