CHEBI:205240 - Scopularide A

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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 A
ChEBI ID CHEBI:205240
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H57N5O7
Net Charge 0
Average Mass 671.880
Monoisotopic Mass 671.42580
InChI InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24?,25-,27+,28-,29-,32-/m0/s1
InChIKey HQEBGENSMXBRMP-YZURKTGCSA-N
SMILES O=C1O[C@H](C(CCCCCC)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
Nigrospora (NCBI:txid114230) See: PubMed
Scopulariopsis brevicaulis (NCBI:txid561152) 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 A (CHEBI:205240) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Names
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-octan-2-yl-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Manual Xrefs Databases
24713067 ChemSpider
58197185 ChemSpider
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