Mol:FLIC1LNP0012
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.7111 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7111 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7111 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7111 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1548 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1548 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4015 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4015 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4015 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4015 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1548 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1548 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9578 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9578 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5141 -0.1281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.5141 -0.1281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.5141 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5141 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9578 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9578 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0702 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0702 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0702 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0702 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6650 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6650 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2598 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2598 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2598 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2598 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6650 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6650 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1548 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1548 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2674 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2674 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4760 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4760 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7111 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7111 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2674 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.2674 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.8570 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8570 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2674 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2674 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4465 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4465 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0359 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0359 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6242 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6242 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2112 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2112 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6242 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6242 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6650 -2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6650 -2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1258 -1.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1258 -1.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9919 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9919 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 6 17 1 0 0 0 0 | + | 6 17 1 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 17 20 2 0 0 0 0 | + | 17 20 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 18 1 0 0 0 0 | + | 21 18 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 13 29 1 0 0 0 0 | + | 13 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 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 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 3.4968 -1.3422 | + | M SVB 1 33 3.4968 -1.3422 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIC1LNP0012 | + | ID FLIC1LNP0012 |
| − | KNApSAcK_ID C00009738 | + | KNApSAcK_ID C00009738 |
| − | NAME Nitidulin | + | NAME Nitidulin |
| − | CAS_RN 66446-87-5 | + | CAS_RN 66446-87-5 |
| − | FORMULA C26H30O5 | + | FORMULA C26H30O5 |
| − | EXACTMASS 422.20932407 | + | EXACTMASS 422.20932407 |
| − | AVERAGEMASS 422.5134 | + | AVERAGEMASS 422.5134 |
| − | SMILES O(c42)CC(Cc2ccc(c43)OC(C)(CCC=C(C)C)C=C3)c(c(O)1)ccc(c1O)OC | + | SMILES O(c42)CC(Cc2ccc(c43)OC(C)(CCC=C(C)C)C=C3)c(c(O)1)ccc(c1O)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.7111 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 -0.1281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5141 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 0.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 1.4778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8570 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -2.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1258 -1.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 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 11 2 0 0 0 0
1 2 1 0 0 0 0
6 17 1 0 0 0 0
18 1 1 0 0 0 0
12 19 1 0 0 0 0
17 20 2 0 0 0 0
20 21 1 0 0 0 0
21 18 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 3.4968 -1.3422
S SKP 8
ID FLIC1LNP0012
KNApSAcK_ID C00009738
NAME Nitidulin
CAS_RN 66446-87-5
FORMULA C26H30O5
EXACTMASS 422.20932407
AVERAGEMASS 422.5134
SMILES O(c42)CC(Cc2ccc(c43)OC(C)(CCC=C(C)C)C=C3)c(c(O)1)ccc(c1O)OC
M END
