CHEBI:226366 - Aranochlor B

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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 Aranochlor B
ChEBI ID CHEBI:226366
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H32ClNO5
Net Charge 0
Average Mass 437.960
Monoisotopic Mass 437.19690
InChI InChI=1S/C23H32ClNO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(26)25-17-13-23(30-22(17)28)12-16(24)19(27)20-21(23)29-20/h9-12,14,17,20-22,28H,4-8,13H2,1-3H3,(H,25,26)/b10-9+,15-11+/t14?,17?,20-,21-,22-,23-/m1/s1
InChIKey JXZMSDXQKQMWKD-CEXGZBIRSA-N
SMILES ClC=1C(=O)[C@H]2O[C@H]2[C@]3(C1)O[C@@H](O)C(C3)NC(=O)/C=C/C(=C/C(CCCCCC)C)/C
Metabolite of Species Details
Gymnascella dankaliensis (NCBI:txid166389) See: PubMed
ChEBI Ontology
Outgoing Aranochlor B (CHEBI:226366) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(2E,4E)-N-[(1R,2S,2'R,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
Manual Xref Database
8893191 ChemSpider
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