Mol:FL7AAAGL0042
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 70 76 0 0 0 0 0 0 0 0999 V2000 | + | 70 76 0 0 0 0 0 0 0 0999 V2000 |
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| − | 1.6555 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6555 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9888 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9888 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5047 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5047 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2476 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2476 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.7936 1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7936 1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 4.7573 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7573 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.5840 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5840 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.8393 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8393 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.1714 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1714 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
| − | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
| − | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 30 40 1 0 0 0 0 | + | 30 40 1 0 0 0 0 |
| − | 41 42 1 1 0 0 0 | + | 41 42 1 1 0 0 0 |
| − | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
| − | 44 43 1 1 0 0 0 | + | 44 43 1 1 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 46 41 1 0 0 0 0 | + | 46 41 1 0 0 0 0 |
| − | 41 47 1 0 0 0 0 | + | 41 47 1 0 0 0 0 |
| − | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 19 1 0 0 0 0 | + | 44 19 1 0 0 0 0 |
| − | 46 50 1 0 0 0 0 | + | 46 50 1 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 54 56 2 0 0 0 0 | + | 54 56 2 0 0 0 0 |
| − | 52 57 2 0 0 0 0 | + | 52 57 2 0 0 0 0 |
| − | 40 58 1 0 0 0 0 | + | 40 58 1 0 0 0 0 |
| − | 58 59 2 0 0 0 0 | + | 58 59 2 0 0 0 0 |
| − | 58 60 1 0 0 0 0 | + | 58 60 1 0 0 0 0 |
| − | 60 61 2 0 0 0 0 | + | 60 61 2 0 0 0 0 |
| − | 61 62 1 0 0 0 0 | + | 61 62 1 0 0 0 0 |
| − | 62 63 2 0 0 0 0 | + | 62 63 2 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 64 65 2 0 0 0 0 | + | 64 65 2 0 0 0 0 |
| − | 65 66 1 0 0 0 0 | + | 65 66 1 0 0 0 0 |
| − | 66 67 2 0 0 0 0 | + | 66 67 2 0 0 0 0 |
| − | 67 62 1 0 0 0 0 | + | 67 62 1 0 0 0 0 |
| − | 65 68 1 0 0 0 0 | + | 65 68 1 0 0 0 0 |
| − | 69 70 1 0 0 0 0 | + | 69 70 1 0 0 0 0 |
| − | 64 69 1 0 0 0 0 | + | 64 69 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 69 70 | + | M SAL 1 2 69 70 |
| − | M SBL 1 1 76 | + | M SBL 1 1 76 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 76 0.2498 -1.0855 | + | M SBV 1 76 0.2498 -1.0855 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AAAGL0042 | + | ID FL7AAAGL0042 |
| − | FORMULA C45H49O25 | + | FORMULA C45H49O25 |
| − | EXACTMASS 989.2562921179999 | + | EXACTMASS 989.2562921179999 |
| − | AVERAGEMASS 989.85556 | + | AVERAGEMASS 989.85556 |
| − | SMILES OC(C(O)1)C(Oc(c7)c(c(cc(O)7)2)cc(OC(C5OC(C(O)6)OCC(O)C6O)OC(C(C5O)O)COC(C=Cc(c4)cc(c(c4)O)OC)=O)c(c(c3)ccc(O)c3)[o+1]2)OC(C1O)COC(=O)CC(O)=O | + | SMILES OC(C(O)1)C(Oc(c7)c(c(cc(O)7)2)cc(OC(C5OC(C(O)6)OCC(O)C6O)OC(C(C5O)O)COC(C=Cc(c4)cc(c(c4)O)OC)=O)c(c(c3)ccc(O)c3)[o+1]2)OC(C1O)COC(=O)CC(O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
70 76 0 0 0 0 0 0 0 0999 V2000
-1.6857 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 3.0616 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.8867 3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 2.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 4.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 3.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 4.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 0.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 1.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -0.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 0.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 1.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0579 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 -0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4838 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 -3.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 -2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -4.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -4.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0930 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 -1.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
27 31 1 0 0 0 0
22 20 1 0 0 0 0
30 40 1 0 0 0 0
41 42 1 1 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 1 0 0 0 0
41 47 1 0 0 0 0
42 48 1 0 0 0 0
43 49 1 0 0 0 0
44 19 1 0 0 0 0
46 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
52 57 2 0 0 0 0
40 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 62 1 0 0 0 0
65 68 1 0 0 0 0
69 70 1 0 0 0 0
64 69 1 0 0 0 0
M CHG 1 10 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 69 70
M SBL 1 1 76
M SMT 1 ^OCH3
M SBV 1 76 0.2498 -1.0855
S SKP 5
ID FL7AAAGL0042
FORMULA C45H49O25
EXACTMASS 989.2562921179999
AVERAGEMASS 989.85556
SMILES OC(C(O)1)C(Oc(c7)c(c(cc(O)7)2)cc(OC(C5OC(C(O)6)OCC(O)C6O)OC(C(C5O)O)COC(C=Cc(c4)cc(c(c4)O)OC)=O)c(c(c3)ccc(O)c3)[o+1]2)OC(C1O)COC(=O)CC(O)=O
M END
