Ketcher 07071515442D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   13.0094   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447   -6.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -5.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126   -6.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0067   -4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8766   -6.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4152   -7.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  1  5  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  3  8  1  0     0  0
M  END
> <ID>
CHEBI:86371

> <NAME>
3,4-dihydroxybutyric acid

> <DEFINITION>
A ω-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively.

> <STAR>
3

> <IUPAC_NAME>
3,4-dihydroxybutanoic acid

> <FORMULA>
C4H8O4

> <MASS>
120.10390

> <MONOISOTOPIC_MASS>
120.04226

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)

> <INCHIKEY>
DZAIOXUZHHTJKN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1518-61-2

> <REAXYS_REGISTRY_NUMBER>
1721709

> <CHEMIDPLUS>
1518-61-2

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01050461

$$$$