EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223593 - Macrolactin B

ChEBI IDCHEBI:223593
ChEBI NameMacrolactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O10
Net Charge0
Average Mass564.672
Monoisotopic Mass564.29345
SMILESC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1
InChIInChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25-,27-,28+,29-,30-/m1/s1
InChIKeyNDMBRILKNZCXKI-CYTLDYNZSA-N
ChEBI Ontology
Outgoing Relation(s)
Macrolactin B (CHEBI:223593) is a macrolide (CHEBI:25106)
IUPAC Name 
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
Manual XrefsDatabases
29215264ChemSpider