CHEBI:214983 - Aureobasidin-T3

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aureobasidin-T3
ChEBI ID CHEBI:214983
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H92N8O11
Net Charge 0
Average Mass 1101.441
Monoisotopic Mass 1100.68856
InChI InChI=1S/C60H92N8O11/c1-17-39(12)46-57(75)64(13)45(32-35(4)5)53(71)61-42(31-34(2)3)55(73)66(15)48(37(8)9)60(78)79-51(38(10)11)59(77)65(14)47(36(6)7)54(72)62-43(33-40-25-20-18-21-26-40)56(74)67(16)49(50(69)41-27-22-19-23-28-41)58(76)68-30-24-29-44(68)52(70)63-46/h18-23,25-28,34-39,42-51,69H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)
InChIKey WOLXHWJXSQBTRO-UHFFFAOYSA-N
SMILES O=C1OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(NC(C(N(C(C(NC(C(N(C1C(C)C)C)=O)CC(C)C)=O)CC(C)C)C)=O)C(CC)C)=O)C(O)C3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C
Metabolite of Species Details
Aureobasidium (NCBI:txid5579) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Aureobasidin-T3 (CHEBI:214983) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
6-benzyl-24-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18,21-bis(2-methylpropyl)-9,12,15-tri(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 Xref Database
78444307 ChemSpider
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