ChEBI
  Marvin  12021015262D          

 10  9  0  0  0  0            999 V2000
    4.7928   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -4.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -3.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -4.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
> <ID>
CHEBI:17646

> <NAME>
mevaldic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6913; CHEBI:14606; CHEBI:25349

> <SYNONYM>
Mevaldic acid; Mevaldate; 3-hydroxy-3-methyl-5-oxopentanoate

> <IUPAC_NAME>
3-hydroxy-3-methyl-5-oxopentanoic acid

> <FORMULA>
C6H10O4; C6H10O4

> <MASS>
146.14120

> <MONOISOTOPIC_MASS>
146.05791

> <CHARGE>
0

> <SMILES>
CC(O)(CC=O)CC(O)=O

> <INCHI>
InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)

> <INCHIKEY>
CWCYSIIDJAVQSK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
541-07-1

> <KEGG_COMPOUND_ACCESSION>
C00772

$$$$