Mol:FLIHBCNP0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 34 0 0 0 0 0 0 0 0999 V2000 | + | 30 34 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 |
| − | -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 |
| − | -0.7084 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7084 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0060 -1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0060 -1.3757 0.0000 C 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 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 1 1 0 0 0 0 | + | 21 1 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 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 15 1 0 0 0 0 | + | 26 15 1 0 0 0 0 |
| − | 7 27 1 0 0 0 0 | + | 7 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 31 -6.8901 3.6716 | + | M SBV 1 31 -6.8901 3.6716 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 33 | + | M SBL 2 1 33 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 33 -6.8901 3.6716 | + | M SBV 2 33 -6.8901 3.6716 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHBCNP0004 | + | ID FLIHBCNP0004 |
| − | KNApSAcK_ID C00010047 | + | KNApSAcK_ID C00010047 |
| − | NAME Isorobustin 4-methyl ether;4-O-Methylisorobustin | + | NAME Isorobustin 4-methyl ether;4-O-Methylisorobustin |
| − | CAS_RN 78648-15-4 | + | CAS_RN 78648-15-4 |
| − | FORMULA C23H20O7 | + | FORMULA C23H20O7 |
| − | EXACTMASS 408.120902994 | + | EXACTMASS 408.120902994 |
| − | AVERAGEMASS 408.40070000000003 | + | AVERAGEMASS 408.40070000000003 |
| − | SMILES C(c(c5)ccc(c45)OCO4)(C3=O)=C(c(c(O3)1)c(cc(O2)c1C=CC2(C)C)OC)OC | + | SMILES C(c(c5)ccc(c45)OCO4)(C3=O)=C(c(c(O3)1)c(cc(O2)c1C=CC2(C)C)OC)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 34 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
-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
-0.7084 -0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -1.3757 0.0000 C 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
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 1 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 15 1 0 0 0 0
7 27 1 0 0 0 0
27 28 1 0 0 0 0
3 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 31
M SMT 1 OCH3
M SBV 1 31 -6.8901 3.6716
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 33
M SMT 2 OCH3
M SBV 2 33 -6.8901 3.6716
S SKP 8
ID FLIHBCNP0004
KNApSAcK_ID C00010047
NAME Isorobustin 4-methyl ether;4-O-Methylisorobustin
CAS_RN 78648-15-4
FORMULA C23H20O7
EXACTMASS 408.120902994
AVERAGEMASS 408.40070000000003
SMILES C(c(c5)ccc(c45)OCO4)(C3=O)=C(c(c(O3)1)c(cc(O2)c1C=CC2(C)C)OC)OC
M END
