CHEBI:221087 - Aureobasidin S4

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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 S4
ChEBI ID CHEBI:221087
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H92N8O12
Net Charge 0
Average Mass 1117.440
Monoisotopic Mass 1116.68347
InChI InChI=1S/C60H92N8O12/c1-17-37(8)46-57(76)65(14)47(35(4)5)52(71)61-42(31-34(2)3)55(74)67(16)50(60(11,12)79)59(78)80-49(38(9)39(10)69)58(77)66(15)48(36(6)7)53(72)62-43(32-40-25-20-18-21-26-40)54(73)64(13)45(33-41-27-22-19-23-28-41)56(75)68-30-24-29-44(68)51(70)63-46/h18-23,25-28,34-39,42-50,69,79H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38+,39-,42+,43+,44-,45-,46+,47+,48-,49-,50-/m1/s1
InChIKey AUIRGWHYLWLLAZ-ULKGMILMSA-N
SMILES O=C1O[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N2CCC[C@@H]2C(N[C@H](C(N([C@H](C(N[C@H](C(N([C@H]1C(O)(C)C)C)=O)CC(C)C)=O)C(C)C)C)=O)[C@@H](CC)C)=O)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H]([C@H](O)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 S4 (CHEBI:221087) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6S,9R,12R,15S,18S,21S,24S,27R)-3,6-dibenzyl-24-[(2R)-butan-2-yl]-12-[(2S,3R)-3-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 Xref Database
78442890 ChemSpider
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