CHEBI:219221 - Desmethylisaridin C2

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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 Desmethylisaridin C2
ChEBI ID CHEBI:219221
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H53N5O7
Net Charge 0
Average Mass 655.837
Monoisotopic Mass 655.39450
InChI InChI=1S/C35H53N5O7/c1-20(2)18-26-34(45)40-17-15-23(7)30(40)33(44)37-25(19-24-12-10-9-11-13-24)31(42)38-28(21(3)4)35(46)39(8)29(22(5)6)32(43)36-16-14-27(41)47-26/h9-13,20-23,25-26,28-30H,14-19H2,1-8H3,(H,36,43)(H,37,44)(H,38,42)/t23-,25-,26-,28-,29-,30-/m0/s1
InChIKey YCGVVPXVWFYGHR-QUODLWGASA-N
SMILES O=C1N([C@H](C(=O)NCCC(=O)O[C@@H](CC(C)C)C(N2[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)CC3=CC=CC=C3)=O)[C@H](CC2)C)=O)C(C)C)C
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 Desmethylisaridin C2 (CHEBI:219221) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,10S,13S,16S,19S,20S)-16-benzyl-11,20-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Manual Xref Database
30823253 ChemSpider
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