Mol:FL5FAAGI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5618 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5618 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5618 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5618 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0055 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0055 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5508 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5508 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5508 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5508 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0055 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0055 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1071 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1071 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6634 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6634 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6634 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6634 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1071 0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1071 0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1071 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1071 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2195 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2195 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7865 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7865 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3534 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3534 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3534 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3534 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7865 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7865 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2195 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2195 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1179 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1179 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0055 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0055 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2195 -0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2195 -0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9376 1.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9376 1.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4602 0.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4602 0.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0333 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0333 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4185 0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4185 0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8253 0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8253 0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2564 0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2564 0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8844 0.6921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8844 0.6921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0092 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0092 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6988 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6988 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0662 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0662 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1179 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1179 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1179 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1179 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6728 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6728 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6728 -1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6728 -1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2277 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2277 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2265 -1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2265 -1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1196 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1196 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0976 1.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0976 1.6266 0.0000 O 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 33 36 1 0 0 0 0 | + | 33 36 1 0 0 0 0 |
| − | 27 37 1 0 0 0 0 | + | 27 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 37 38 | + | M SAL 1 2 37 38 |
| − | M SBL 1 1 40 | + | M SBL 1 1 40 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 40 -3.1196 1.4179 | + | M SVB 1 40 -3.1196 1.4179 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGI0001 | + | ID FL5FAAGI0001 |
| − | KNApSAcK_ID C00005804 | + | KNApSAcK_ID C00005804 |
| − | NAME Phellatin | + | NAME Phellatin |
| − | CAS_RN 32507-68-9 | + | CAS_RN 32507-68-9 |
| − | FORMULA C26H30O12 | + | FORMULA C26H30O12 |
| − | EXACTMASS 534.173726424 | + | EXACTMASS 534.173726424 |
| − | AVERAGEMASS 534.5092 | + | AVERAGEMASS 534.5092 |
| − | SMILES OC(C(=O)1)=C(c(c4)ccc(O)c4)Oc(c2)c1c(c(c2O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)CCC(C)(C)O)O | + | SMILES OC(C(=O)1)=C(c(c4)ccc(O)c4)Oc(c2)c1c(c(c2O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)CCC(C)(C)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.5618 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 0.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7865 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 1.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.8045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0333 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4185 0.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8253 0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2564 0.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 0.6921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0092 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -1.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 1.6266 0.0000 O 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
27 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 CH2OH
M SVB 1 40 -3.1196 1.4179
S SKP 8
ID FL5FAAGI0001
KNApSAcK_ID C00005804
NAME Phellatin
CAS_RN 32507-68-9
FORMULA C26H30O12
EXACTMASS 534.173726424
AVERAGEMASS 534.5092
SMILES OC(C(=O)1)=C(c(c4)ccc(O)c4)Oc(c2)c1c(c(c2O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)CCC(C)(C)O)O
M END
