CHEBI:221513 - Scopularide 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 Scopularide B
ChEBI ID CHEBI:221513
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H61N5O7
Net Charge 0
Average Mass 699.934
Monoisotopic Mass 699.45710
InChI InChI=1S/C38H61N5O7/c1-8-9-10-11-12-14-17-26(6)31-22-32(44)39-23-33(45)43-34(25(4)5)37(48)41-29(20-24(2)3)36(47)40-27(7)35(46)42-30(38(49)50-31)21-28-18-15-13-16-19-28/h13,15-16,18-19,24-27,29-31,34H,8-12,14,17,20-23H2,1-7H3,(H,39,44)(H,40,47)(H,41,48)(H,42,46)(H,43,45)/t26?,27-,29+,30-,31-,34-/m0/s1
InChIKey RALTUMFCLLNZRF-ZWQOBNLXSA-N
SMILES O=C1O[C@H](C(CCCCCCCC)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
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 B (CHEBI:221513) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9R,12S,19S)-3-benzyl-19-decan-2-yl-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone