CHEBI:220006 - Iso-enacyloxin IIa

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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 Iso-enacyloxin IIa
ChEBI ID CHEBI:220006
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H45Cl2NO11
Net Charge 0
Average Mass 702.620
Monoisotopic Mass 701.23697
InChI InChI=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
InChIKey IWBADCVFZDCUTN-LHHIMWJPSA-N
SMILES Cl/C(=C\C=C\C=C(\C=C/C=C/C(=O)O[C@H]1[C@@H](O)CC[C@@H](C1)C(=O)O)/C)/[C@H]([C@@H](O)[C@H](O)C(=O)C[C@@H](O)[C@H](Cl)[C@H](OC(=O)N)/C=C/CC)C
Metabolite of Species Details
Burkholderia ambifaria AMMD (NCBI:txid339670) See: PubMed
ChEBI Ontology
Outgoing 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