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ENTRY C00023 Compound
NAME Iron
FORMULA Fe
EXACT_MASS 55.9349
MOL_WEIGHT 55.845
COMMENT Iron and iron compounds
Usually existing as +2 or +3 cations
Iron(2+) [CPD:C14818]
Iron(3+) [CPD:C14819]
Iron-sulfur [CPD:C00824]
Heme [CPD:C00032]
BRITE Risk category of Japanese OTC drugs [BR:br08312]
Second-class OTC drugs
Crude drugs
Iron powder
C00023 Iron
DBLINKS CAS: 7439-89-6
PubChem: 3325
ChEBI: 18248
NIKKAJI: J95.171D
ATOM 1
1 Z Fe 22.1200 -16.1700
BOND 0
///
ENTRY C00017 Compound
NAME Protein
FORMULA C2H4NO2R(C2H2NOR)n
COMMENT Generic compound in reaction hierarchy
REACTION R00162 R00164 R00165 R00166 R00168 R00169 R00170 R00172
R01705 R02420 R03813 R03862 R04313
PATHWAY map00450 Selenocompound metabolism
ENZYME 2.3.2.6 2.3.2.8 2.4.1.113 2.7.11.1
2.7.11.8 2.7.11.9 2.7.11.10 2.7.11.11
2.7.11.12 2.7.11.13 2.7.11.17 2.7.11.21
2.7.11.22 2.7.11.24 2.7.11.25 2.7.11.30
2.7.12.1 2.7.12.2 3.1.2.22 3.1.3.16
3.4.-.-
DBLINKS PubChem: 3319
ChEBI: 16541
ATOM 11
1 N1a N 23.5200 -21.2800
2 C1c C 24.7100 -20.5800
3 C5a C 25.9700 -21.2800
4 N1b N 27.1600 -20.5800
5 O5a O 25.9700 -22.6800
6 C1c C 28.3500 -21.2800
7 R R 28.3500 -22.6800
8 C6a C 29.6100 -20.5800
9 O6a O 29.6100 -19.1800
10 O6a O 30.8000 -21.2800
11 R R 24.7100 -19.1800
BOND 10
1 1 2 1
2 2 3 1
3 3 4 1
4 3 5 2
5 4 6 1
6 6 7 1 #Down
7 6 8 1
8 8 9 2
9 8 10 1
10 2 11 1 #Up
BRACKET 1 25.8300 -23.5900 25.8300 -19.1100
1 28.4900 -19.1100 28.4900 -23.5900
1 n
ORIGINAL 1 3 4 5 6 7
REPEAT 1
///
ENTRY C00099 Compound
NAME beta-Alanine;
3-Aminopropionic acid;
3-Aminopropanoate
FORMULA C3H7NO2
EXACT_MASS 89.0477
MOL_WEIGHT 89.0932
REMARK Same as: D07561
REACTION R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910
R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164
R01166 R02473 R02474 R02741 R03286 R03288 R03935 R09379
R09648 R10821
PATHWAY map00240 Pyrimidine metabolism
map00410 beta-Alanine metabolism
map00640 Propanoate metabolism
map00770 Pantothenate and CoA biosynthesis
map01100 Metabolic pathways
map01110 Biosynthesis of secondary metabolites
map04080 Neuroactive ligand-receptor interaction
map04974 Protein digestion and absorption
MODULE M00046 Pyrimidine degradation, uracil => beta-alanine, thymine => 3-aminoisobutanoate
M00119 Pantothenate biosynthesis, valine/L-aspartate => pantothenate
ENZYME 1.2.1.3 1.2.1.5 1.2.1.19 1.5.1.26
2.6.1.18 2.6.1.19 2.6.1.55 2.8.3.-
3.4.13.4 3.4.13.5 3.4.13.18 3.4.13.20
3.5.1.6 3.5.1.21 3.5.1.22 3.5.1.100
3.5.3.17 4.1.1.11 4.1.1.15 6.3.2.1
6.3.2.11 6.3.2.23 6.3.2.36 6.3.2.44
BRITE Compounds with biological roles [BR:br08001]
Peptides
Amino acids
Other amino acids
C00099 beta-Alanine
Amines
Biogenic amines
C00099 beta-Alanine
DBLINKS CAS: 107-95-9
PubChem: 3399
ChEBI: 16958
ChEMBL: CHEMBL297569
KNApSAcK: C00001333
PDB-CCD: BAL
3DMET: B00025
NIKKAJI: J4.070C
ATOM 6
1 C1b C 25.6778 -16.8919
2 C6a C 24.4732 -16.1936
3 C1b C 26.8940 -16.1936
4 O6a O 23.2571 -16.8978
5 O6a O 24.4732 -14.7912
6 N1a N 28.1045 -16.8919
BOND 5
1 1 2 1
2 1 3 1
3 2 4 1
4 2 5 2
5 3 6 1
///
ENTRY C00294 Compound
NAME Inosine
FORMULA C10H12N4O5
EXACT_MASS 268.0808
MOL_WEIGHT 268.2261
REMARK Same as: D00054
REACTION R00055 R01126 R01131 R01560 R01770 R01863 R05821
PATHWAY map00230 Purine metabolism
map01100 Metabolic pathways
ENZYME 1.1.3.28 2.4.2.1 2.4.2.15 2.7.1.73
3.1.3.5 3.1.3.99 3.2.2.1 3.2.2.2
3.2.2.8 3.5.4.4
BRITE Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
D DERMATOLOGICALS
D06 ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
D06B CHEMOTHERAPEUTICS FOR TOPICAL USE
D06BB Antivirals
D06BB05 Inosine
D00054 Inosine (JAN/INN)
G GENITO URINARY SYSTEM AND SEX HORMONES
G01 GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AX Other antiinfectives and antiseptics
G01AX02 Inosine
D00054 Inosine (JAN/INN)
S SENSORY ORGANS
S01 OPHTHALMOLOGICALS
S01X OTHER OPHTHALMOLOGICALS
S01XA Other ophthalmologicals
S01XA10 Inosine
D00054 Inosine (JAN/INN)
DBLINKS CAS: 58-63-9
PubChem: 3588
ChEBI: 17596
ChEMBL: CHEMBL1556
KNApSAcK: C00019692
PDB-CCD: NOS
3DMET: B01208
NIKKAJI: J1.388I
ATOM 19
1 N4y N 26.2067 -17.2376
2 C8y C 27.4680 -16.8872
3 C1y C 24.6651 -17.8682
4 C8x C 25.3658 -16.1865
5 C8y C 27.4680 -15.4858
6 N5x N 28.7293 -17.5879
7 O2x O 23.4739 -16.9573
8 C1y C 24.1746 -19.1295
9 N5x N 26.2067 -15.0654
10 C8y C 28.7293 -14.7851
11 C8x C 29.9205 -16.8872
12 C1y C 22.3528 -17.8682
13 C1y C 22.7732 -19.1295
14 O1a O 25.0155 -20.2506
15 N4x N 29.9205 -15.4858
16 O5x O 28.7293 -13.4537
17 C1b C 21.0915 -17.4478
18 O1a O 22.0024 -20.2506
19 O1a O 19.9704 -18.3587
BOND 21
1 1 2 1
2 3 1 1 #Up
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 2
9 5 10 1
10 6 11 2
11 7 12 1
12 8 13 1
13 8 14 1 #Down
14 10 15 1
15 10 16 2
16 12 17 1 #Up
17 13 18 1 #Down
18 17 19 1
19 5 9 1
20 11 15 1
21 12 13 1
///
ENTRY C00298 Compound
NAME Trypsin;
Trypsin crystallized
REMARK Same as: D00056
BRITE Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
B BLOOD AND BLOOD FORMING ORGANS
B06 OTHER HEMATOLOGICAL AGENTS
B06A OTHER HEMATOLOGICAL AGENTS
B06AA Enzymes
B06AA07 Trypsin
D00056 Trypsin, crystallized (USP)
D DERMATOLOGICALS
D03 PREPARATIONS FOR TREATMENT OF WOUNDS AND ULCERS
D03B ENZYMES
D03BA Proteolytic enzymes
D03BA01 Trypsin
D00056 Trypsin, crystallized (USP)
Pharmaceutical additives [BR:br08316]
Unclassified
D00056 [107484] Trypsin
DBLINKS CAS: 9002-07-7
PubChem: 3592
ChEBI: 9765
NIKKAJI: J247.642H
///
ENTRY C00348 Compound
NAME all-trans-Undecaprenyl phosphate
FORMULA C55H91O4P
EXACT_MASS 846.6655
MOL_WEIGHT 847.2824
BRITE Lipids [BR:br08002]
PR Prenol Lipids
PR03 Polyprenols
PR0302 Bactoprenol monophosphates
C00348 Undecaprenyl phosphate
DBLINKS PubChem: 3641
ChEBI: 16141
LIPIDMAPS: LMPR03020006
LipidBank: IIP0063
KNApSAcK: C00019557
3DMET: B00093
NIKKAJI: J2.313.901D
ATOM 60
1 C1a C 19.8100 -22.5400
2 C2c C 21.0224 -21.8400
3 C2b C 22.2349 -22.5400
4 C1b C 23.4473 -21.8400
5 C1b C 24.6597 -22.5400
6 C2c C 25.8722 -21.8400
7 C2b C 27.0846 -22.5400
8 C1a C 21.0224 -20.4402
9 C1b C 28.3024 -21.8400
10 O2b O 30.8449 -22.5400
11 P1b P 32.2449 -22.5400
12 O1c O 33.6449 -22.5400
13 O1c O 32.2449 -21.1402
14 O1c O 32.2449 -23.9398
15 C1a C 25.8722 -20.4403
16 C1b C 24.6597 -22.5400
17 C2c C 25.8722 -21.8400
18 C2b C 27.0846 -22.5400
19 C1b C 28.3024 -21.8400
20 C1a C 25.8722 -20.4403
21 C1b C 24.6597 -22.5400
22 C2c C 25.8722 -21.8400
23 C2b C 27.0846 -22.5400
24 C1b C 28.3024 -21.8400
25 C1a C 25.8722 -20.4403
26 C1b C 24.6597 -22.5400
27 C2c C 25.8722 -21.8400
28 C2b C 27.0846 -22.5400
29 C1b C 28.3024 -21.8400
30 C1a C 25.8722 -20.4403
31 C1b C 24.6597 -22.5400
32 C2c C 25.8722 -21.8400
33 C2b C 27.0846 -22.5400
34 C1b C 28.3024 -21.8400
35 C1a C 25.8722 -20.4403
36 C1b C 24.6597 -22.5400
37 C2c C 25.8722 -21.8400
38 C2b C 27.0846 -22.5400
39 C1b C 28.3024 -21.8400
40 C1a C 25.8722 -20.4403
41 C1b C 24.6597 -22.5400
42 C2c C 25.8722 -21.8400
43 C2b C 27.0846 -22.5400
44 C1b C 28.3024 -21.8400
45 C1a C 25.8722 -20.4403
46 C1b C 24.6597 -22.5400
47 C2c C 25.8722 -21.8400
48 C2b C 27.0846 -22.5400
49 C1b C 28.3024 -21.8400
50 C1a C 25.8722 -20.4403
51 C1b C 24.6597 -22.5400
52 C2c C 25.8722 -21.8400
53 C2b C 27.0846 -22.5400
54 C1b C 28.3024 -21.8400
55 C1a C 25.8722 -20.4403
56 C1b C 24.6597 -22.5400
57 C2c C 25.8722 -21.8400
58 C2b C 27.0846 -22.5400
59 C1b C 28.3024 -21.8400
60 C1a C 25.8722 -20.4403
BOND 59
1 1 2 1
2 2 3 2
3 3 4 1
4 2 8 1
5 10 11 1
6 11 12 1
7 11 13 1
8 11 14 2
9 4 5 1
10 5 6 1
11 6 7 2
12 7 9 1
13 6 15 1
14 9 16 1
15 16 17 1
16 17 18 2
17 18 19 1
18 17 20 1
19 19 21 1
20 21 22 1
21 22 23 2
22 23 24 1
23 22 25 1
24 24 26 1
25 26 27 1
26 27 28 2
27 28 29 1
28 27 30 1
29 29 31 1
30 31 32 1
31 32 33 2
32 33 34 1
33 32 35 1
34 34 36 1
35 36 37 1
36 37 38 2
37 38 39 1
38 37 40 1
39 39 41 1
40 41 42 1
41 42 43 2
42 43 44 1
43 42 45 1
44 44 46 1
45 46 47 1
46 47 48 2
47 48 49 1
48 47 50 1
49 49 51 1
50 51 52 1
51 52 53 2
52 53 54 1
53 52 55 1
54 54 56 1
55 56 57 1
56 57 58 2
57 58 59 1
58 57 60 1
59 59 10 1
BRACKET 1 24.0800 -23.3800 24.0800 -21.4900
1 28.7700 -21.4900 28.7700 -23.3800
1 10
ORIGINAL 1 5 6 7 9 15
REPEAT 1 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
1 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47
1 48 49 50 51 52 53 54 55 56 57 58 59 60
///
ENTRY C00349 Compound
NAME 2-Methyl-3-oxopropanoate;
3-Oxo-2-methylpropanoate;
Methylmalonate semialdehyde
FORMULA C4H6O3
EXACT_MASS 102.0317
MOL_WEIGHT 102.0886
COMMENT (S)-Methylmalonate semialdehyde [CPD:C06002]
(R)-Methylmalonate semialdehyde [CPD:C21030]
(non-enzymatic racemization, see [RN:R11028])
REACTION R00922 R02047 R02050
PATHWAY map00280 Valine, leucine and isoleucine degradation
ENZYME 1.1.1.31 1.2.1.27 2.6.1.40
DBLINKS PubChem: 3642
ChEBI: 16256
LIPIDMAPS: LMFA01060193
NIKKAJI: J707.628B
ATOM 7
1 C1c C 22.1537 -16.5424
2 C6a C 20.9444 -15.8412
3 C4a C 23.3629 -15.8412
4 C1a C 22.1537 -17.9380
5 O6a O 19.7288 -16.5424
6 O6a O 20.9444 -14.4391
7 O4a O 24.5785 -16.5424
BOND 6
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 2
6 3 7 2
///
ENTRY C01386 Compound
NAME NH2Mec;
7-Amino-4-methylcoumarin
FORMULA C10H9NO2
EXACT_MASS 175.0633
MOL_WEIGHT 175.184
DBLINKS CAS: 26093-31-2
PubChem: 4580
ChEBI: 51771
ChEMBL: CHEMBL270672
KNApSAcK: C00048593
PDB-CCD: MCM
NIKKAJI: J150.531I
ATOM 13
1 C8y C 25.8983 -16.5846
2 C8x C 25.8983 -17.9851
3 C8x C 27.1141 -18.6854
4 C8x C 27.1141 -15.8843
5 C8y C 28.3228 -16.5846
6 C8y C 28.3169 -17.9851
7 C8y C 29.5268 -18.6905
8 C8x C 30.7426 -17.9955
9 C8y C 30.7485 -16.5949
10 O7x O 29.5387 -15.8896
11 O6a O 31.9644 -15.8999
12 C1a C 29.5208 -20.0910
13 N1a N 24.6857 -15.8836
BOND 14
1 3 6 1
2 5 4 1
3 4 1 2
4 5 6 2
5 6 7 1
6 7 8 2
7 8 9 1
8 9 10 1
9 10 5 1
10 9 11 2
11 1 2 1
12 7 12 1
13 2 3 2
14 1 13 1
///