CHEBI:223411 - Isariin B

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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 Isariin B
ChEBI ID CHEBI:223411
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H53N5O7
Net Charge 0
Average Mass 595.782
Monoisotopic Mass 595.39450
InChI InChI=1S/C30H53N5O7/c1-9-10-11-12-13-21-15-23(36)31-16-24(37)34-25(18(4)5)29(40)33-22(14-17(2)3)28(39)32-20(8)27(38)35-26(19(6)7)30(41)42-21/h17-22,25-26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t20-,21-,22+,25+,26+/m0/s1
InChIKey QWBKHPNGPXORRV-WQVMVKNYSA-N
SMILES O=C1O[C@H](CC(=O)NCC(=O)N[C@H](C(C)C)C(N[C@@H](C(N[C@H](C(N[C@@H]1C(C)C)=O)C)=O)CC(C)C)=O)CCCCCC
Metabolite of Species Details
Beauveria felina (NCBI:txid37994) 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 Isariin B (CHEBI:223411) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R,6S,9R,12R,19S)-19-hexyl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Manual Xref Database
78443089 ChemSpider
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