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CHEBI:213217 - Aureobasidin T2

ChEBI IDCHEBI:213217
ChEBI NameAureobasidin T2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H94N8O11
Net Charge0
Average Mass1115.468
Monoisotopic Mass1114.70421
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)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O
InChIInChI=1S/C61H94N8O11/c1-17-39(9)48-58(76)65(13)46(33-37(5)6)53(71)62-43(32-36(3)4)56(74)68(16)51(61(11,12)79)60(78)80-50(40(10)18-2)59(77)67(15)49(38(7)8)54(72)63-44(34-41-26-21-19-22-27-41)55(73)66(14)47(35-42-28-23-20-24-29-42)57(75)69-31-25-30-45(69)52(70)64-48/h19-24,26-29,36-40,43-51,79H,17-18,25,30-35H2,1-16H3,(H,62,71)(H,63,72)(H,64,70)/t39-,40-,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
InChIKeyFJECLCXYPCUACP-ANXDLXJGSA-N
Species of MetaboliteComponentSourceComments
Aureobasidium (ncbitaxon:5579) - PubMed (7622442)
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 T2 (CHEBI:213217) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,21-bis(2-methylpropyl)-9-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
8436130ChemSpider