CHEBI:221115 - Aureobasidin S1

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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 S1
ChEBI ID CHEBI:221115
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C59H90N8O12S
Net Charge 0
Average Mass 1135.470
Monoisotopic Mass 1134.63989
InChI InChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)/t38-,41-,42-,43-,44+,45-,46-,47-,48+,49-,80-/m0/s1
InChIKey LWWLFVPYKYLVRJ-SCHXBXISSA-N
SMILES [S@@](=O)(CC[C@@H]1NC(=O)[C@@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C)C([C@H](OC([C@H](N(C([C@@H](NC([C@@H](N(C1=O)C)C(C)C)=O)CC(C)C)=O)C)C(O)(C)C)=O)[C@H](CC)C)=O)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)CCC2)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 S1 (CHEBI:221115) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9S,12R,15R,18S,21S,24S,27R)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-[2-[(R)-methylsulinyl]ethyl]-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 Xref Database
78442894 ChemSpider
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