EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:221990 - Nocuolactylate B

ChEBI IDCHEBI:221990
ChEBI NameNocuolactylate B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H52Cl2N2O6
Net Charge0
Average Mass619.671
Monoisotopic Mass618.32024
SMILESCCCCCC1=NN(C(=O)CCOC(=O)[C@H](C)OC(=O)C/C=C/CCCCCCCC(Cl)Cl)O[C@H](CCCCC)C1
InChIInChI=1S/C31H52Cl2N2O6/c1-4-6-14-18-26-24-27(19-15-7-5-2)41-35(34-26)29(36)22-23-39-31(38)25(3)40-30(37)21-17-13-11-9-8-10-12-16-20-28(32)33/h13,17,25,27-28H,4-12,14-16,18-24H2,1-3H3/b17-13+/t25-,27+/m0/s1
InChIKeyWQVGBSKXYMJWPC-MHJWUGSZSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspecies LEGE 06071 (ncbitaxon:2777965) - PubMed (33599093)
ChEBI Ontology
Outgoing Relation(s)
Nocuolactylate B (CHEBI:221990) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] (E)-12,12-dichlorododec-3-enoate
Manual XrefsDatabases
103885833ChemSpider