EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220006 - Iso-enacyloxin IIa

ChEBI IDCHEBI:220006
ChEBI NameIso-enacyloxin IIa
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H45Cl2NO11
Net Charge0
Average Mass702.625
Monoisotopic Mass701.23697
SMILESCC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)/C(Cl)=C/C=C/C=C(C)/C=C\C=C\C(=O)O[C@@H]1C[C@@H](C(=O)O)CC[C@@H]1O
InChIInChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7-,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1
InChIKeyIWBADCVFZDCUTN-LHHIMWJPSA-N
Species of MetaboliteComponentSourceComments
Burkholderia ambifaria AMMD (ncbitaxon:339670) - PubMed (21609847)
ChEBI Ontology
Outgoing Relation(s)
Iso-enacyloxin IIa (CHEBI:220006) is a cyclohexanols (CHEBI:23480)
IUPAC Name 
(1S,3R,4S)-3-[(2E,4Z,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-carbamoyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxycyclohexane-1-carboxylic acid