12-Epoxyobtusallene IV (CHEBI:67772)

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ChEBI Name	12-Epoxyobtusallene IV

ChEBI ID	CHEBI:67772

Definition	A natural product found in Laurencia marilzae.

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

Supplier Information

Download	Molfile XML SDF

Formula

C15H19Br2ClO3

Net Charge

Average Mass

442.57100

Monoisotopic Mass

439.93895

InChI

InChI=1S/C15H19Br2ClO3/c1-8-15-14(21-15)6-10(17)12-7-11(18)13(20-12)5-9(19-8)3-2-4-16/h3-4,8-15H,5-7H2,1H3/t2?,8-,9-,10-,11+,12-,13+,14+,15+/m0/s1

InChIKey

KKVLDYZJUNUWNP-WBMUAMOFSA-N

SMILES

[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr

Metabolite of Species	Details
Laurencia marilzae (NCBI:txid99905)	CH2Cl2/MeOH(1:1,v/v) extract of fresh alga See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology
Outgoing	12-Epoxyobtusallene IV (CHEBI:67772) has role metabolite (CHEBI:25212) 12-Epoxyobtusallene IV (CHEBI:67772) is a allenes (CHEBI:37602) 12-Epoxyobtusallene IV (CHEBI:67772) is a oxolanes (CHEBI:26912)

Synonym	Source
(1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-9-[(1S)-3-bromopropadienyl]-12-chloro-7-methyl-5,8,14-trioxatricyclo[9.2.1.0[4,6]]tetradecane	ChEBI

Citation	Type	Source
21338119	PubMed citation	Europe PMC

Last Modified

16 January 2020

General Comment
2014-10-17	Suggested Classification: ISA:organobromine compound(CHEBI:37141); ISA:ether(CHEBI:25698); ISA:epoxide(CHEBI:32955); ISA:organochlorine compound(CHEBI:36683);