Mol:FL3FE8GS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.0621 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0621 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0621 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0621 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6390 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6390 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3399 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3399 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3399 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3399 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6390 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6390 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0410 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0410 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7421 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7421 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7421 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7421 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0410 0.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0410 0.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0410 -1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0410 -1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4429 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4429 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1574 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1574 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8719 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8719 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8719 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8719 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1574 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1574 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4429 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4429 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8696 0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8696 0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1507 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1507 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5097 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5097 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5865 0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5865 0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6956 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6956 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3429 0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3429 0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1506 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1506 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8719 0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8719 0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3427 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3427 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6505 -0.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6505 -0.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7285 1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7285 1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6390 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6390 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8840 -1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8840 -1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7786 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7786 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8044 0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8044 0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2657 1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2657 1.8480 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 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 18 1 0 0 0 0 | + | 22 18 1 0 0 0 0 |
| − | 17 28 1 0 0 0 0 | + | 17 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 2 30 1 0 0 0 0 | + | 2 30 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 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 3 31 32 33 | + | M SAL 1 3 31 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 ^COOH | + | M SMT 1 ^COOH |
| − | M SBV 1 36 0.6280 -0.5705 | + | M SBV 1 36 0.6280 -0.5705 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FE8GS0001 | + | ID FL3FE8GS0001 |
| − | FORMULA C21H18O12 | + | FORMULA C21H18O12 |
| − | EXACTMASS 462.07982604 | + | EXACTMASS 462.07982604 |
| − | AVERAGEMASS 462.36042 | + | AVERAGEMASS 462.36042 |
| − | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C(c(c(O)3)cccc3)2)c1O)O)O | + | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C(c(c(O)3)cccc3)2)c1O)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.0621 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8696 0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 -0.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7285 1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 1.8480 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
18 1 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 18 1 0 0 0 0
17 28 1 0 0 0 0
3 29 1 0 0 0 0
2 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
24 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 31 32 33
M SBL 1 1 36
M SMT 1 ^COOH
M SBV 1 36 0.6280 -0.5705
S SKP 5
ID FL3FE8GS0001
FORMULA C21H18O12
EXACTMASS 462.07982604
AVERAGEMASS 462.36042
SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C(c(c(O)3)cccc3)2)c1O)O)O
M END
