Mol:FLIHBCNP0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 33 0 0 0 0 0 0 0 0999 V2000 | + | 29 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9409 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9409 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9409 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9409 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3846 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3846 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8283 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8283 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8283 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8283 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3846 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3846 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2720 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2720 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2843 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2843 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2843 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2843 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2720 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2720 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8404 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8404 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8404 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8404 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4352 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4352 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0300 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0300 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0300 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0300 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4352 -0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4352 -0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8404 0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8404 0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3846 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3846 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2720 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2720 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9409 1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9409 1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4972 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4972 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4972 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4972 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4972 1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4972 1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0868 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0868 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6831 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6831 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0868 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0868 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6831 -0.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6831 -0.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8210 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8210 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1066 -1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1066 -1.3757 0.0000 C 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 2 0 0 0 0 | + | 7 8 2 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 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 9 17 2 0 0 0 0 | + | 9 17 2 0 0 0 0 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 7 19 1 0 0 0 0 | + | 7 19 1 0 0 0 0 |
| − | 18 20 2 0 0 0 0 | + | 18 20 2 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 14 25 1 0 0 0 0 | + | 14 25 1 0 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 15 1 0 0 0 0 | + | 27 15 1 0 0 0 0 |
| − | 3 28 1 0 0 0 0 | + | 3 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 32 -6.8901 3.6716 | + | M SBV 1 32 -6.8901 3.6716 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHBCNP0003 | + | ID FLIHBCNP0003 |
| − | KNApSAcK_ID C00010046 | + | KNApSAcK_ID C00010046 |
| − | NAME Isorobustin | + | NAME Isorobustin |
| − | CAS_RN 55607-51-7 | + | CAS_RN 55607-51-7 |
| − | FORMULA C22H18O7 | + | FORMULA C22H18O7 |
| − | EXACTMASS 394.10525293 | + | EXACTMASS 394.10525293 |
| − | AVERAGEMASS 394.37412000000006 | + | AVERAGEMASS 394.37412000000006 |
| − | SMILES O(c35)C(=O)C(=C(c3c(cc(c45)OC(C=C4)(C)C)OC)O)c(c2)ccc(c21)OCO1 | + | SMILES O(c35)C(=O)C(=C(c3c(cc(c45)OC(C=C4)(C)C)OC)O)c(c2)ccc(c21)OCO1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 33 0 0 0 0 0 0 0 0999 V2000
-1.9409 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 1.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -0.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 -1.3757 0.0000 C 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 2 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
9 17 2 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 1 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 15 1 0 0 0 0
3 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 32
M SMT 1 OCH3
M SBV 1 32 -6.8901 3.6716
S SKP 8
ID FLIHBCNP0003
KNApSAcK_ID C00010046
NAME Isorobustin
CAS_RN 55607-51-7
FORMULA C22H18O7
EXACTMASS 394.10525293
AVERAGEMASS 394.37412000000006
SMILES O(c35)C(=O)C(=C(c3c(cc(c45)OC(C=C4)(C)C)OC)O)c(c2)ccc(c21)OCO1
M END
