Mol:FL1A3CGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.0911 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0911 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0911 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0911 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4281 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4281 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9473 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9473 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9473 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9473 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4281 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4281 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6613 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6613 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0137 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0137 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6613 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6613 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4665 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4665 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4555 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4555 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3393 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3393 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6396 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6396 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2402 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2402 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5404 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5404 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2402 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2402 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6396 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6396 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1399 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1399 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8056 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8056 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5399 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5399 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6261 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6261 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2549 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2549 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7204 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7204 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2047 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2047 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5795 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5795 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0471 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0471 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1399 0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1399 0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8336 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8336 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4142 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4142 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4281 1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4281 1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4455 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4455 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6486 0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6486 0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 8 11 2 0 0 0 0 | + | 8 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 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 |
| − | 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 |
| − | 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 10 1 0 0 0 0 | + | 24 10 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 34 -6.8826 6.0582 | + | M SBV 1 34 -6.8826 6.0582 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1A3CGS0001 | + | ID FL1A3CGS0001 |
| − | KNApSAcK_ID C00008050 | + | KNApSAcK_ID C00008050 |
| − | NAME Maritimein | + | NAME Maritimein |
| − | CAS_RN 490-54-0 | + | CAS_RN 490-54-0 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES c(c1O)c(C=c(c(=O)2)oc(c3O)c2ccc3OC(O4)C(O)C(O)C(O)C4CO)ccc1O | + | SMILES c(c1O)c(C=c(c(=O)2)oc(c3O)c2ccc3OC(O4)C(O)C(O)C(O)C4CO)ccc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
0.0911 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0137 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2402 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4142 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 0 0 0 0
11 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
7 19 2 0 0 0 0
16 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
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 10 1 0 0 0 0
3 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -6.8826 6.0582
S SKP 8
ID FL1A3CGS0001
KNApSAcK_ID C00008050
NAME Maritimein
CAS_RN 490-54-0
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES c(c1O)c(C=c(c(=O)2)oc(c3O)c2ccc3OC(O4)C(O)C(O)C(O)C4CO)ccc1O
M END
