O-Acetylcyclocalopin A (CHEBI:175303)

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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	O-Acetylcyclocalopin A

ChEBI ID	CHEBI:175303

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C17H22O7

Net Charge

Average Mass

338.356

Monoisotopic Mass

338.13655

InChI

InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1

InChIKey

RFOIMKJJHPMORA-CNORLRFSSA-N

SMILES

O1[C@@](O)([C@@]2([C@@]3([C@]1(C(OC[C@H]3C)=O)[H])[H])[C@H](OC(=O)C)C(=O)C(=CC2)C)C

ChEBI Ontology
Outgoing	O-Acetylcyclocalopin A (CHEBI:175303) is a furopyran (CHEBI:74927)

IUPAC Name

[(1'S,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrouro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate