Mol:FLIFWXNP0003
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 |
| − | -1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3185 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3185 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0961 -1.0822 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 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 |
| − | 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 9 1 0 0 0 0 | + | 19 9 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 1 1 0 0 0 0 | + | 23 1 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 3 26 1 0 0 0 0 | + | 3 26 1 0 0 0 0 |
| − | 13 27 1 0 0 0 0 | + | 13 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 14 29 1 0 0 0 0 | + | 14 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 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 SVB 2 33 2.3331 -1.2885 | + | M SVB 2 33 2.3331 -1.2885 |
| − | 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 SVB 1 31 1.0839 -1.5972 | + | M SVB 1 31 1.0839 -1.5972 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFWXNP0003 | + | ID FLIFWXNP0003 |
| − | KNApSAcK_ID C00009605 | + | KNApSAcK_ID C00009605 |
| − | NAME Dehydrotoxicarol;7a,13a-Didehydrotoxicarol | + | NAME Dehydrotoxicarol;7a,13a-Didehydrotoxicarol |
| − | CAS_RN 59086-93-0 | + | CAS_RN 59086-93-0 |
| − | FORMULA C23H20O7 | + | FORMULA C23H20O7 |
| − | EXACTMASS 408.120902994 | + | EXACTMASS 408.120902994 |
| − | AVERAGEMASS 408.40070000000003 | + | AVERAGEMASS 408.40070000000003 |
| − | SMILES c(O2)(c1C(C5=O)=C(Oc(c45)c(c3cc4O)C=CC(O3)(C)C)C2)cc(OC)c(c1)OC | + | SMILES c(O2)(c1C(C5=O)=C(Oc(c45)c(c3cc4O)C=CC(O3)(C)C)C2)cc(OC)c(c1)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
-1.8748 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 0.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 -1.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -1.0822 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 2 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
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
1 2 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 1 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 26 1 0 0 0 0
13 27 1 0 0 0 0
27 28 1 0 0 0 0
14 29 1 0 0 0 0
29 30 1 0 0 0 0
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 SVB 2 33 2.3331 -1.2885
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 SVB 1 31 1.0839 -1.5972
S SKP 8
ID FLIFWXNP0003
KNApSAcK_ID C00009605
NAME Dehydrotoxicarol;7a,13a-Didehydrotoxicarol
CAS_RN 59086-93-0
FORMULA C23H20O7
EXACTMASS 408.120902994
AVERAGEMASS 408.40070000000003
SMILES c(O2)(c1C(C5=O)=C(Oc(c45)c(c3cc4O)C=CC(O3)(C)C)C2)cc(OC)c(c1)OC
M END
