Mol:FL3FAACS0091
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 47 51 0 0 0 0 0 0 0 0999 V2000 | + | 47 51 0 0 0 0 0 0 0 0999 V2000 |
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| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
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| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
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| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
| − | 34 39 1 0 0 0 0 | + | 34 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 32 41 1 0 0 0 0 | + | 32 41 1 0 0 0 0 |
| − | 36 30 1 0 0 0 0 | + | 36 30 1 0 0 0 0 |
| − | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
| − | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
| − | 42 44 1 0 0 0 0 | + | 42 44 1 0 0 0 0 |
| − | 40 45 1 0 0 0 0 | + | 40 45 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAACS0091 | + | ID FL3FAACS0091 |
| − | FORMULA C31H34O16 | + | FORMULA C31H34O16 |
| − | EXACTMASS 662.18468504 | + | EXACTMASS 662.18468504 |
| − | AVERAGEMASS 662.5920600000001 | + | AVERAGEMASS 662.5920600000001 |
| − | SMILES C(C)(=O)OC(C(OC(C)=O)1)C(OC(OC(C(c(c53)c(O)cc(c3C(C=C(O5)c(c4)ccc(O)c4)=O)O)2)C(C(C(CO)O2)O)O)C1O)C | + | SMILES C(C)(=O)OC(C(OC(C)=O)1)C(OC(OC(C(c(c53)c(O)cc(c3C(C=C(O5)c(c4)ccc(O)c4)=O)O)2)C(C(C(CO)O2)O)O)C1O)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
1.7588 -0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -0.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -0.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -2.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8981 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7431 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 0.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0646 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
3 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 4 1 0 0 0 0
5 11 2 0 0 0 0
1 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
26 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
7 24 1 0 0 0 0
30 23 1 0 0 0 0
31 27 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
35 38 1 0 0 0 0
34 39 1 0 0 0 0
33 40 1 0 0 0 0
32 41 1 0 0 0 0
36 30 1 0 0 0 0
39 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
S SKP 5
ID FL3FAACS0091
FORMULA C31H34O16
EXACTMASS 662.18468504
AVERAGEMASS 662.5920600000001
SMILES C(C)(=O)OC(C(OC(C)=O)1)C(OC(OC(C(c(c53)c(O)cc(c3C(C=C(O5)c(c4)ccc(O)c4)=O)O)2)C(C(C(CO)O2)O)O)C1O)C
M END
