CHEBI:208719 - Scopularide C

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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 Scopularide C
ChEBI ID CHEBI:208719
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H63N5O7
Net Charge 0
Average Mass 713.961
Monoisotopic Mass 713.47275
InChI InChI=1S/C39H63N5O7/c1-9-10-11-13-16-26(6)20-27(7)32-22-33(45)40-23-34(46)44-35(25(4)5)38(49)42-30(19-24(2)3)37(48)41-28(8)36(47)43-31(39(50)51-32)21-29-17-14-12-15-18-29/h12,14-15,17-18,24-28,30-32,35H,9-11,13,16,19-23H2,1-8H3,(H,40,45)(H,41,48)(H,42,49)(H,43,47)(H,44,46)/t26-,27-,28-,30+,31-,32-,35-/m0/s1
InChIKey PTRNIKCPQNPOSZ-HAEOMNIISA-N
SMILES O=C1O[C@H]([C@H](C[C@H](CCCCCC)C)C)CC(=O)NCC(=O)N[C@@H](C(C)C)C(N[C@@H](C(N[C@H](C(N[C@H]1CC2=CC=CC=C2)=O)C)=O)CC(C)C)=O
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 Scopularide C (CHEBI:208719) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Manual Xref Database
77006267 ChemSpider
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