S-乙酸酯-辅酶A三钠盐(9CI) | 102029-73-2

S-乙酸酯-辅酶A三钠盐(9CI)结构式图片|102029-73-2结构式图片
S-乙酸酯-辅酶A三钠盐(9CI)
Acetyl Coenzyme A trisodium
102029-73-2
C23H38N7Na3O17P3S
878.54
S-乙酸酯-辅酶A三钠盐(9CI) 数据

Mol:

102029-73-2.mol    by:chem960.com
ChemDraw08031019472D

…………

0
1.5205 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -0.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 0.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -0.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8190 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5347 -0.0151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2484 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9599 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2484 1.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -2.5495 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -2.6250 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -2.4750 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0
2 3 1 0 0 0
2 4 1 0 0 0
3 5 1 6 0 0
3 6 1 0 0 0
4 7 1 1 0 0
4 8 1 0 0 0
5 9 1 0 0 0
5 10 1 0 0 0
6 8 1 0 0 0
7 11 1 0 0 0
8 12 1 6 0 0
9 13 2 0 0 0
9 14 1 0 0 0
10 15 2 0 0 0
11 16 2 0 0 0
11 17 1 0 0 0
11 18 1 0 0 0
12 19 1 0 0 0
13 15 1 0 0 0
13 20 1 0 0 0
14 21 2 0 0 0
19 22 1 0 0 0
20 23 1 0 0 0
20 24 2 0 0 0
21 24 1 0 0 0
22 25 1 0 0 0
22 26 2 0 0 0
22 27 1 0 0 0
25 28 1 0 0 0
28 29 1 0 0 0
28 30 2 0 0 0
28 31 1 0 0 0
29 32 1 0 0 0
32 33 1 0 0 0
34 33 1 6 0 0
33 35 1 0 0 0
33 36 1 0 0 0
34 37 1 0 0 0
34 38 1 0 0 0
37 39 1 0 0 0
37 40 2 0 0 0
39 41 1 0 0 0
41 42 1 0 0 0
42 43 1 0 0 0
43 44 1 0 0 0
43 45 2 0 0 0
44 46 1 0 0 0
46 47 1 0 0 0
47 48 1 0 0 0
48 49 1 0 0 0
49 50 1 0 0 0
49 51 2 0 0 0
M CHG 3 52 1 53 1 54 1
M END
S-乙酸酯-辅酶A三钠盐(9CI) MDL: MFCD00214421

S-乙酸酯-辅酶A三钠盐(9CI) InChIKey: CRTIJMBXIFKWCA-JHJDYNLLSA-N

S-乙酸酯-辅酶A三钠盐(9CI) Inchi: 1S/C23H38N7O17P3S.3Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;;;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);;;/q;3*+1/t13-,16-,17-,18+,22-;;;/m1.../s1

S-乙酸酯-辅酶A三钠盐(9CI) SMILES: O[C@@H]1[C@@H]([C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C)O[C@H]1N1C=NC2C(=NC=NC1=2)N)OP(O)(O)=O.[Na+].[Na+].[Na+]

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