CHEBI:198692 - T987 A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 T987 A
ChEBI ID CHEBI:198692
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H57N5O7
Net Charge 0
Average Mass 731.935
Monoisotopic Mass 731.42580
InChI InChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1
InChIKey LBIZSPIYLQJQFV-NRYNYGQJSA-N
SMILES O=C1N([C@H](C(=O)NCCCCC(=O)O[C@H](C(N2[C@H](C(N[C@H](C(N([C@H]1C(C)C)C)=O)CC3=CC=CC=C3)=O)CCC2)=O)CC(C)C)CC4=CC=CC=C4)C
Metabolite of Species Details
Cladobotryumspecies (NCBI:txid2040732) 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 T987 A (CHEBI:198692) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,12S,15S,18S,21S)-12,18-dibenzyl-13,16-dimethyl-3-(2-methylpropyl)-15-propan-2-yl-4-oxa-1,10,13,16,19-pentazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
Manual Xref Database
8570612 ChemSpider
View more database links