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CHEBI:221110 - Aureobasidin S2a

ChEBI IDCHEBI:221110
ChEBI NameAureobasidin S2a
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](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)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(9)46-57(76)65(14)47(35(5)6)52(71)61-42(31-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)66(15)48(36(7)8)53(72)62-43(32-39-23-20-19-21-24-39)54(73)64(13)45(33-40-26-28-41(69)29-27-40)56(75)68-30-22-25-44(68)51(70)63-46/h19-21,23-24,26-29,34-38,42-50,69,79H,17-18,22,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1
InChIKeyAZWNOPVZWSHWAA-URQULGPXSA-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 S2a (CHEBI:221110) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12S,15S,18R,21R,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-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
78442893ChemSpider