(3S,3Ar,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione hydrate (CHEBI:181228)

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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	(3S,3Ar,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione hydrate

ChEBI ID	CHEBI:181228

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H18O4.H2O

Net Charge

Average Mass

280.320

Monoisotopic Mass

280.13107

InChI

InChI=1S/C15H18O4.H2O/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12;/h5,8,10,12-14,17H,4H2,1-3H3;1H2/t8-,10-,12-,13+,14+;/m0./s1

InChIKey

ADUHAEBXPKBNDK-OULSSNOLSA-N

SMILES

O1[C@]2([C@]([C@@H](C1=O)C)([C@@H](O)CC(=C3[C@@]2(C(=CC3=O)C)[H])C)[H])[H].O

ChEBI Ontology
Outgoing	(3S,3Ar,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5-tetrahydroazuleno[4,5-b]furan-2,7(9aH,9bH)-dione hydrate (CHEBI:181228) is a γ-lactone (CHEBI:37581)

IUPAC Name

(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]uran-2,7-dione;hydrate