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CHEBI:221096 - Aureobasidin S3

ChEBI IDCHEBI:221096
ChEBI NameAureobasidin S3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H92N8O12
Net Charge0
Average Mass1117.440
Monoisotopic Mass1116.68347
SMILESCC[C@@H](CO)[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]([C@@H](C)CC)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/C60H92N8O12/c1-16-38(9)46-57(76)65(13)47(36(5)6)52(71)61-42(31-35(3)4)55(74)67(15)50(60(10,11)79)59(78)80-49(41(17-2)34-69)58(77)66(14)48(37(7)8)53(72)62-43(32-39-25-20-18-21-26-39)54(73)64(12)45(33-40-27-22-19-23-28-40)56(75)68-30-24-29-44(68)51(70)63-46/h18-23,25-28,35-38,41-50,69,79H,16-17,24,29-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,41-,42-,43+,44-,45-,46+,47-,48+,49-,50-/m0/s1
InChIKeyCSEWOAIMQFNFGS-OJCYYUEMSA-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 S3 (CHEBI:221096) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9R,12S,15R,18S,21S,24R,27S)-3,6-dibenzyl-24-[(2S)-butan-2-yl]-12-[(2S)-1-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
78442891ChemSpider