Heptelidic acid chlorohydrin (CHEBI:201082)

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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	Heptelidic acid chlorohydrin

ChEBI ID	CHEBI:201082

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

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Download	Molfile XML SDF

Formula

C15H21ClO5

Net Charge

Average Mass

316.780

Monoisotopic Mass

316.10775

InChI

InChI=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

InChIKey

BJGUEPXNQKBVBW-RTWAVKEYSA-N

SMILES

ClC[C@@]1(O)[C@H]2C(=O)OCC(=C[C@@H]2[C@@H](C(C)C)CC1)C(=O)O

Metabolite of Species	Details
Hormonema (NCBI:txid46635)	See: DOI

ChEBI Ontology
Outgoing	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