CHEBI:206915 - Aurilide A

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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 Aurilide A
ChEBI ID CHEBI:206915
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H75N5O10
Net Charge 0
Average Mass 834.109
Monoisotopic Mass 833.55139
InChI InChI=1S/C44H75N5O10/c1-17-19-28(10)37-30(12)33(50)21-20-29(11)43(56)59-38(27(9)18-2)39(52)46-36(26(7)8)42(55)49(16)32(22-24(3)4)40(53)47(14)23-34(51)45-35(25(5)6)41(54)48(15)31(13)44(57)58-37/h19-20,24-27,30-33,35-38,50H,17-18,21-23H2,1-16H3,(H,45,51)(H,46,52)/b28-19+,29-20-/t27-,30-,31-,32+,33-,35-,36-,37+,38+/m0/s1
InChIKey XCPGQUJQUPDEFX-QODDUYQUSA-N
SMILES O=C1O[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N(CC(=O)N[C@H](C(N([C@H](C(O[C@@H]([C@H]([C@H](CC=C1C)O)C)/C(=C/CC)/C)=O)C)C)=O)C(C)C)C)CC(C)C)C)C(C)C)[C@H](CC)C
Metabolite of Species Details
Lyngbya majuscula (NCBI:txid158786) 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 Aurilide A (CHEBI:206915) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Manual Xref Database
78440454 ChemSpider
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