C00164

Entry

C00164                      Compound

Name

Acetoacetate;
3-Oxobutanoic acid;
beta-Ketobutyric acid;
Acetoacetic acid

Formula

C4H6O3

Exact mass

102.0317

Mol weight

102.0886

Structure

Reaction

R00410 R01357 R01358 R01359 R01360 R01361 R01364 R01365
R01366 R01367 R03225 R05713 R05735 R10564

Pathway

map00280

Valine, leucine and isoleucine degradation

map00310

Lysine degradation

map00350

Tyrosine metabolism

map00643

Styrene degradation

map00650

Butanoate metabolism

map01100

Metabolic pathways

map01120

Microbial metabolism in diverse environments

map02020

Two-component system

Module

M00036

Leucine degradation, leucine => acetoacetate + acetyl-CoA

M00044

Tyrosine degradation, tyrosine => homogentisate

M00088

Ketone body biosynthesis, acetyl-CoA => acetoacetate/3-hydroxybutyrate/acetone

Enzyme

1.1.1.30        1.1.99.24       1.8.1.5         2.3.1.247
2.8.3.5         2.8.3.8         2.8.3.9         3.1.2.11
3.7.1.2         4.1.1.4         4.1.3.4         4.2.1.27
6.2.1.16        6.4.1.6

Brite

Compounds with biological roles [BR:br08001]
Organic acids
  Carboxylic acids
   3-Oxocarboxylic acids
    C00164  Acetoacetate; 3-Oxobutanoate
Lipids [BR:br08002]
FA  Fatty acyls
  FA01 Fatty Acids and Conjugates
   FA0106 Oxo fatty acids
    C00164  3-Oxobutanoic acid

Other DBs

CAS:

541-50-4

PubChem:

3464

ChEBI:

13705 15344

LIPIDMAPS:

LMFA01060003

KNApSAcK:

C00007458

PDB-CCD:

AAE[PDBj]

3DMET:

B00047

NIKKAJI:

J4.508J

KCF data

ATOM        7
            1   C5a C    25.2700  -21.0000
            2   C1b C    26.4600  -21.6300
            3   C1a C    24.0100  -21.7000
            4   O5a O    25.2700  -19.6000
            5   C6a C    27.6500  -20.9300
            6   O6a O    27.6500  -19.5300
            7   O6a O    28.9100  -21.6300
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     5   7 1