EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222387 - Dimerumic acid 11-mannoside

ChEBI IDCHEBI:222387
ChEBI NameDimerumic acid 11-mannoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46N4O13
Net Charge0
Average Mass646.691
Monoisotopic Mass646.30614
SMILESC/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC1=O)CCO
InChIInChI=1S/C28H46N4O13/c1-16(7-11-33)13-21(35)31(42)9-3-5-18-26(40)30-19(27(41)29-18)6-4-10-32(43)22(36)14-17(2)8-12-44-28-25(39)24(38)23(37)20(15-34)45-28/h13-14,18-20,23-25,28,33-34,37-39,42-43H,3-12,15H2,1-2H3,(H,29,41)(H,30,40)/b16-13+,17-14+/t18-,19-,20+,23+,24-,25-,28+/m0/s1
InChIKeyVUMZUQDYSUHDSE-ZIPRXELSSA-N
Species of MetaboliteComponentSourceComments
Trichoderma hypoxylon (ncbitaxon:1888172) - PubMed (33758985)
ChEBI Ontology
Outgoing Relation(s)
Dimerumic acid 11-mannoside (CHEBI:222387) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(E)-N,5-dihydroxy-N-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide