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CHEBI:221087 - Aureobasidin S4

ChEBI IDCHEBI:221087
ChEBI NameAureobasidin S4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H92N8O12
Net Charge0
Average Mass1117.440
Monoisotopic Mass1116.68347
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)[C@@H](C)O)OC(=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)C1=O
InChIInChI=1S/C60H92N8O12/c1-17-37(8)46-57(76)65(14)47(35(4)5)52(71)61-42(31-34(2)3)55(74)67(16)50(60(11,12)79)59(78)80-49(38(9)39(10)69)58(77)66(15)48(36(6)7)53(72)62-43(32-40-25-20-18-21-26-40)54(73)64(13)45(33-41-27-22-19-23-28-41)56(75)68-30-24-29-44(68)51(70)63-46/h18-23,25-28,34-39,42-50,69,79H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38+,39-,42+,43+,44-,45-,46+,47+,48-,49-,50-/m1/s1
InChIKeyAUIRGWHYLWLLAZ-ULKGMILMSA-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 S4 (CHEBI:221087) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,6S,9R,12R,15S,18S,21S,24S,27R)-3,6-dibenzyl-24-[(2R)-butan-2-yl]-12-[(2S,3R)-3-hydroxybutan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-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
78442890ChemSpider