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CHEBI:201082 - Heptelidic acid chlorohydrin

Default Structure
ChEBI IDCHEBI:201082
ChEBI NameHeptelidic acid chlorohydrin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H21ClO5
Net Charge0
Average Mass316.781
Monoisotopic Mass316.10775
SMILESCC(C)[C@H]1CC[C@@](O)(CCl)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
InChIInChI=1S/C15H21ClO5/c1-8(2)10-3-4-15(20,7-16)12-11(10)5-9(13(17)18)6-21-14(12)19/h5,8,10-12,20H,3-4,6-7H2,1-2H3,(H,17,18)/t10-,11-,12-,15-/m1/s1
InChIKeyBJGUEPXNQKBVBW-RTWAVKEYSA-N
Species of MetaboliteComponentSourceComments
Hormonema (ncbitaxon:46635) - DOI (10.1016/s0953-7562(09)80939-8)
ChEBI Ontology
Outgoing Relation(s)
Heptelidic acid chlorohydrin (CHEBI:201082) is a terpene lactone (CHEBI:37668)
IUPAC Name 
(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
Manual XrefsDatabases
8511404ChemSpider