CHEBI:227818 - LI-F05a

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 LI-F05a
ChEBI ID CHEBI:227818
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H76N10O11
Net Charge 0
Average Mass 897.129
Monoisotopic Mass 896.56950
InChI InChI=1S/C42H76N10O11/c1-8-24(4)33-38(59)52-34(26(6)53)39(60)48-29(22-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)50-32(23(2)3)37(58)51-33)49-31(56)21-28(54)19-17-15-13-11-9-10-12-14-16-18-20-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,61)(H,51,58)(H,52,59)(H4,44,45,46)/t24-,25+,26?,27+,28?,29+,32+,33-,34+,35-/m0/s1
InChIKey FUNFDCQFOMBKRN-PAMCABBSSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)C(=O)N[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(N[C@@H](C(N[C@@H](C(N[C@@H]1C)=O)CC(=O)N)=O)C(O)C)=O)C(C)C)C
Metabolite of Species Details
Paenibacillus polymyxa (NCBI:txid1406) See: DOI
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 LI-F05a (CHEBI:227818) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
Manual Xref Database
78442750 ChemSpider
View more database links