CHEBI:223073 - Desmethylisaridin C1

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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 C1
ChEBI ID CHEBI:223073
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/c1-21(2)18-25-31(42)36-16-15-29(41)47-28(19-22(3)4)35(46)40-17-11-14-27(40)32(43)38-26(20-24-12-9-8-10-13-24)34(45)39(7)30(23(5)6)33(44)37-25/h8-10,12-13,21-23,25-28,30H,11,14-20H2,1-7H3,(H,36,42)(H,37,44)(H,38,43)/t25-,26-,27-,28-,30-/m0/s1
InChIKey PQDIYZGMQUULNQ-KGEMVMTLSA-N
SMILES O=C1N([C@H](C(=O)N[C@H](C(=O)NCCC(O[C@H](C(N2[C@H](C(N[C@H]1CC3=CC=CC=C3)=O)CCC2)=O)CC(C)C)=O)CC(C)C)C(C)C)C
Metabolite of Species Details
Beauveria (NCBI:txid5581) 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 C1 (CHEBI:223073) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,10S,13S,16S,19S)-16-benzyl-14-methyl-3,10-bis(2-methylpropyl)-13-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
32674906 ChemSpider
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