COMPOUND: C04047
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Entry
C04047 Compound
Name
3-Hydroxy-2-methylpropanoyl-CoA;
3-Hydroxy-2-methylpropionyl-CoA;
3-Hydroxyisobutyryl-CoA;
3-Hydroxyisobutyryl coenzyme A
Formula
C25H42N7O18P3S
Exact mass
853.152
Mol weight
853.6234
Structure
Mol file
KCF file
DB search
Reaction
R03352
Enzyme
3.1.2.4
Brite
Lipids [BR:
br08002
]
FA Fatty acyls
FA07 Fatty esters
FA0705 Fatty acyl CoAs
C04047 3-Hydroxy-2-methylpropanoyl-CoA
BRITE hierarchy
Other DBs
PubChem:
6748
ChEBI:
15481
LIPIDMAPS:
LMFA07050206
NIKKAJI:
J2.745.932C
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KCF data
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ATOM 54
1 C1c C 11.9924 -19.7400
2 C5a C 13.2049 -19.0400
3 S2a S 14.4173 -19.7400
4 C1b C 15.6297 -19.0400
5 C1b C 16.8422 -19.7400
6 N1b N 18.0546 -19.0400
7 C5a C 19.2670 -19.7400
8 C1b C 20.4795 -19.0400
9 C1b C 21.6919 -19.7400
10 N1b N 22.9044 -19.0400
11 C5a C 24.1168 -19.7400
12 C1c C 25.3292 -19.0400
13 C1d C 26.5417 -19.7400
14 C1b C 27.7541 -19.0400
15 O2b O 28.9665 -19.7400
16 O5a O 13.2049 -17.6402
17 O5a O 19.2670 -21.1399
18 O5a O 24.1168 -21.1396
19 O1a O 25.3292 -17.6400
20 C1a C 26.5417 -18.3400
21 C1a C 26.5417 -21.1400
22 P1b P 30.3665 -19.7400
23 O1c O 31.7665 -19.7400
24 O1c O 30.3665 -21.1400
25 C1y C 23.8700 -14.7700
26 C1y C 25.2700 -14.7700
27 C1y C 25.7026 -13.4385
28 O2x O 24.5700 -12.6156
29 C1y C 23.4374 -13.4385
30 C1b C 27.0222 -13.0097
31 O1a O 23.0471 -15.9026
32 O2b O 26.0929 -15.9026
33 P1b P 27.4929 -15.9026
34 O1c O 27.4929 -14.5026
35 O1c O 28.8929 -15.9026
36 O1c O 27.4929 -17.3026
37 C8y C 19.3200 -11.6200
38 C8y C 19.3200 -13.0200
39 N4y N 21.7449 -13.0200
40 C8x C 21.7449 -11.6200
41 N5x N 20.5324 -10.9200
42 C8y C 18.1076 -10.9200
43 N5x N 16.8951 -11.6200
44 C8x C 16.8951 -13.0200
45 N5x N 18.1076 -13.7200
46 N1a N 18.1076 -9.5202
47 O2b O 29.0045 -13.4420
48 P1b P 30.4045 -13.4420
49 O1c O 30.4045 -12.0420
50 O1c O 31.8045 -13.4420
51 O2c O 30.4045 -16.6620
52 C1b C 10.7633 -19.0302
53 C1a C 11.9923 -21.1398
54 O1a O 9.5592 -19.7253
BOND 56
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 2 16 2
16 7 17 2
17 11 18 2
18 12 19 1 #Down
19 13 20 1
20 13 21 1
21 15 22 1
22 22 23 2
23 22 24 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 25 29 1
29 27 30 1 #Down
30 25 31 1 #Up
31 26 32 1 #Up
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 2
36 37 38 2
37 38 39 1
38 39 40 1
39 40 41 2
40 37 41 1
41 37 42 1
42 42 43 2
43 43 44 1
44 44 45 2
45 38 45 1
46 42 46 1
47 29 39 1 #Down
48 30 47 1
49 47 48 1
50 48 49 1
51 48 50 2
52 48 51 1
53 22 51 1
54 1 52 1
55 1 53 1
56 52 54 1
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