Ketcher 03081811252D 1   1.00000     0.00000     0

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    4.5247   -8.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <ID>
CHEBI:140388

> <NAME>
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <DEFINITION>
A diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43.

> <STAR>
3

> <SYNONYM>
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutyryl]oxy}butyryl]oxy}butyric acid

> <IUPAC_NAME>
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <FORMULA>
C12H20O7

> <MASS>
276.283

> <MONOISOTOPIC_MASS>
276.12090

> <CHARGE>
0

> <SMILES>
O(C(C[C@H](O)C)=O)[C@@H](CC(O[C@@H](CC(O)=O)C)=O)C

> <INCHI>
InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1

> <INCHIKEY>
CWLWBMWELZSMPG-IWSPIJDZSA-N

> <REAXYS_REGISTRY_NUMBER>
8216073

> <PUBMED_CITATION>
14695807; 28355070

$$$$