KEGG   COMPOUND: C00719Help
Entry
C00719                      Compound                               

Name
Betaine;
Trimethylaminoacetate;
Glycine betaine;
N,N,N-Trimethylglycine;
Trimethylammonioacetate
Formula
C5H11NO2
Exact mass
117.079
Mol weight
117.1463
Structure
Mol fileKCF fileDB search
Remark
Same as: D07523
Reaction
Pathway
map00260  Glycine, serine and threonine metabolism
map01100  Metabolic pathways
map02010  ABC transporters
Module
M00555  Betaine biosynthesis, choline => betaine
Enzyme
1.1.3.17        1.2.1.8         1.21.4.4        2.1.1.5         
2.1.1.157       2.1.1.161       2.1.1.162
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A16 OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
   A16A OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
    A16AA Amino acids and derivatives
     A16AA06 Betaine
      D07523  Betaine (JAN) <JP/US>
USP drug classification [BR:br08302]
 Genetic or Enzyme Disorder: Replacement, Modifiers, Treatment
  Betaine
   D07523  Betaine (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D07523  Betaine (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Betaine
    D07523  Betaine (JAN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07523
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D07523
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D07523
Major components of natural products [BR:br08323]
 Crude drugs
  Lycium fruit
   C00719  Betaine
BRITE hierarchy
Other DBs
CAS: 107-43-7
PubChem: 3985
ChEBI: 17750
ChEMBL: CHEMBL1182 CHEMBL95889
KNApSAcK: C00007291
PDB-CCD: BET[PDBj]
3DMET: B01318
NIKKAJI: J5.058J
KCF data Show

ATOM        8
            1   N1d N    25.9158  -16.0186 #+
            2   C1b C    27.1247  -16.7218
            3   C1a C    24.7013  -16.7218
            4   C1a C    25.9158  -14.6182
            5   C6a C    28.3392  -16.0186
            6   O6a O    28.3392  -14.6182
            7   O6a O    29.5478  -16.7218 #-
            8   C1a C    24.6962  -15.3153
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1

» Japanese version

KEGG   COMPOUND: C00148Help
Entry
C00148                      Compound                               

Name
L-Proline;
2-Pyrrolidinecarboxylic acid
Formula
C5H9NO2
Exact mass
115.0633
Mol weight
115.1305
Structure
Mol fileKCF fileDB search
Remark
Same as: D00035
Reaction
Pathway
map00330  Arginine and proline metabolism
map00332  Carbapenem biosynthesis
map00333  Prodigiosin biosynthesis
map00401  Novobiocin biosynthesis
map00404  Staurosporine biosynthesis
map00970  Aminoacyl-tRNA biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01130  Biosynthesis of antibiotics
map01230  Biosynthesis of amino acids
map02010  ABC transporters
map04974  Protein digestion and absorption
map04978  Mineral absorption
map05230  Central carbon metabolism in cancer
Module
M00015  Proline biosynthesis, glutamate => proline
M00786  Fumitremorgin alkaloid biosynthesis, tryptophan + proline => fumitremorgin C/A
M00837  Prodigiosin biosynthesis, L-proline => prodigiosin
M00838  Undecylprodigiosin biosynthesis, L-proline => undecylprodigiosin
Enzyme
1.5.1.1         1.5.1.2         1.5.1.21        1.5.1.49        
1.5.5.2         1.5.-.-         1.14.11.2       1.14.11.28      
1.14.11.56      1.14.11.57      3.4.11.5        3.5.1.101       
4.3.1.12        5.1.1.4         6.1.1.15        6.2.1.53
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Common amino acids
    C00148  Proline (Pro)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00035  L-Proline
BRITE hierarchy
Other DBs
CAS: 147-85-3
PubChem: 3448
ChEBI: 17203
ChEMBL: CHEMBL54922
KNApSAcK: C00001388
PDB-CCD: PRO[PDBj]
3DMET: B01173
NIKKAJI: J9.117K
KCF data Show

ATOM        8
            1   C1x C    10.0100  -19.3900
            2   C1x C    10.4300  -20.6500
            3   C1x C    11.8300  -20.6500
            4   C1y C    12.2500  -19.3200
            5   N1x N    11.1300  -18.4800
            6   C6a C    13.4400  -18.6200
            7   O6a O    14.7000  -19.3200
            8   O6a O    13.4400  -17.2200
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Down
            7     6   7 1
            8     6   8 2

» Japanese version

KEGG   COMPOUND: C00114Help
Entry
C00114                      Compound                               

Name
Choline;
Bilineurine
Formula
C5H14NO
Exact mass
104.1075
Mol weight
104.1708
Structure
Mol fileKCF fileDB search
Remark
Same as: D07690
Reaction
Pathway
map00260  Glycine, serine and threonine metabolism
map00564  Glycerophospholipid metabolism
map01100  Metabolic pathways
map02010  ABC transporters
map04725  Cholinergic synapse
map04976  Bile secretion
map05231  Choline metabolism in cancer
Module
M00090  Phosphatidylcholine (PC) biosynthesis, choline => PC
M00555  Betaine biosynthesis, choline => betaine
Enzyme
1.1.1.1         1.1.3.17        1.1.99.1        1.14.15.7       
2.3.1.6         2.3.1.91        2.6.-.-         2.7.1.32        
2.7.8.24        2.8.2.6         3.1.1.7         3.1.1.8         
3.1.1.49        3.1.3.75        3.1.4.2         3.1.4.4         
3.1.4.41        3.1.4.46        3.1.6.6         4.3.99.4
Brite
Pesticides [BR:br08007]
 Pesticides
  Plant growth regulators
   Others
    C00114  Choline
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Choline
    C00114  Choline
BRITE hierarchy
Other DBs
CAS: 62-49-7
PubChem: 3414
ChEBI: 15354
ChEMBL: CHEMBL920
KNApSAcK: C00007298
PDB-CCD: CHT[PDBj]
3DMET: B00031
NIKKAJI: J4.822D
KCF data Show

ATOM        7
            1   C1a C     6.1600  -12.6700
            2   N1d N     7.3724  -11.9700 #+
            3   C1b C     8.5849  -12.6700
            4   C1b C     9.7973  -11.9700
            5   O1a O    11.0097  -12.6700
            6   C1a C     7.3724  -10.5702
            7   C1a C     7.3724  -13.3700
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1

» Japanese version

KEGG   COMPOUND: C00919Help
Entry
C00919                      Compound                               

Name
Choline sulfate
Formula
C5H13NO4S
Exact mass
183.0565
Mol weight
183.226
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map02010  ABC transporters
Enzyme
2.8.2.6         3.1.6.6
Other DBs
CAS: 4858-96-2
PubChem: 4173
ChEBI: 16822
KNApSAcK: C00001530
3DMET: B00199
NIKKAJI: J814.134G
KCF data Show

ATOM        11
            1   C1b C    22.9407  -16.8746
            2   N1d N    24.2912  -16.8746 #+
            3   C1b C    22.2655  -15.7045
            4   C1a C    25.2524  -18.4003
            5   C1a C    25.1824  -15.3545
            6   C1a C    26.0432  -16.8978
            7   O2a O    20.9093  -15.7045
            8   S4a S    19.5529  -15.7103
            9   O1d O    19.5413  -14.2841
            10  O1d O    18.2084  -15.7045
            11  O1d O    19.5529  -17.0607 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 2
            10    8  11 1

» Japanese version

KEGG   COMPOUND: C00487Help
Entry
C00487                      Compound                               

Name
Carnitine;
gamma-Trimethyl-hydroxybutyrobetaine;
3-Hydroxy-4-trimethylammoniobutanoate
Formula
C7H16NO3
Exact mass
162.113
Mol weight
162.2068
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00310  Lysine degradation
map02010  ABC transporters
Enzyme
1.1.1.108       1.14.11.1       2.3.1.7         4.1.1.42
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Carnitine
    C00487  Carnitine
BRITE hierarchy
Other DBs
CAS: 406-76-8
PubChem: 3770
ChEBI: 17126 3424
ChEMBL: CHEMBL1620698 CHEMBL172513
3DMET: B04687
NIKKAJI: J334.275A
KCF data Show

ATOM        11
            1   O6a O    25.0600  -26.0400
            2   C6a C    26.2500  -25.3400
            3   C1b C    27.4400  -26.0400
            4   C1c C    28.7000  -25.3400
            5   C1b C    29.8900  -26.0400
            6   O6a O    26.2500  -23.9400
            7   O1a O    28.7000  -23.9400
            8   N1d N    31.0800  -25.2700 #+
            9   C1a C    32.4100  -26.1100
            10  C1a C    31.0800  -23.6600
            11  C1a C    32.7600  -24.7800
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1 #Either
            7     5   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 1

» Japanese version

KEGG   COMPOUND: C04114Help
Entry
C04114                      Compound                               

Name
(E)-4-(Trimethylammonio)but-2-enoate;
Crotono-betaine;
Crotonobetaine
Formula
C7H13NO2
Exact mass
143.0946
Mol weight
143.1836
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map02010  ABC transporters
Enzyme
Other DBs
PubChem: 6803
ChEBI: 17237 1774
ChEMBL: CHEMBL3234369
3DMET: B00681
NIKKAJI: J526.836B
KCF data Show

ATOM        10
            1   C1b C    38.5823  -21.7118
            2   N1d N    39.7333  -22.4810 #+
            3   C2b C    37.3502  -22.3306
            4   C1a C    39.7855  -23.8634
            5   C1a C    41.0521  -22.9148
            6   C2b C    36.1299  -21.7059
            7   C6a C    34.9788  -22.4579
            8   O6a O    33.7121  -21.8389 #-
            9   O6a O    34.9730  -23.7535
            10  C1a C    41.0742  -21.7869
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     2  10 1

» Japanese version

KEGG   COMPOUND: C01181Help
Entry
C01181                      Compound                               

Name
4-Trimethylammoniobutanoate;
Butyro-betaine;
gamma-Butyrobetaine
Formula
C7H16NO2
Exact mass
146.1181
Mol weight
146.2074
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00310  Lysine degradation
map02010  ABC transporters
Enzyme
1.2.1.3         1.2.1.47        1.14.11.1       2.8.3.21
Other DBs
PubChem: 4408
ChEBI: 1941
ChEMBL: CHEMBL2074645
PDB-CCD: NM2[PDBj]
3DMET: B00256
NIKKAJI: J38.536K
KCF data Show

ATOM        10
            1   N1d N    30.7300  -25.4800 #+
            2   C1b C    29.6100  -26.1100
            3   C1a C    32.2000  -26.1800
            4   C1a C    30.7300  -23.8000
            5   C1a C    32.4800  -24.9200
            6   C1b C    28.4900  -25.4800
            7   C1b C    27.3700  -26.1100
            8   C6a C    26.2500  -25.4800
            9   O6a O    25.1300  -26.1100
            10  O6a O    26.2500  -24.2200
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2

» Japanese version

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