CHEBI:221110 - Aureobasidin S2a

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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 S2a
ChEBI ID CHEBI:221110
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(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
InChIKey AZWNOPVZWSHWAA-URQULGPXSA-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=C(O)C=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](CC)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 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 Xref Database
78442893 ChemSpider
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