CHEBI:208106 - Iso-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 Iso-isariin B
ChEBI ID CHEBI:208106
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H53N5O7
Net Charge 0
Average Mass 595.782
Monoisotopic Mass 595.39450
InChI InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1
InChIKey DSWZWPQYGALTJZ-WVHJPHLBSA-N
SMILES O=C1OC(C(CCCC)C)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
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 Iso-isariin B (CHEBI:208106) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9R,12S)-19-hexan-2-yl-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
32674942 ChemSpider
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