Mol:FL1DABNN0001
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 |
| − | -2.2709 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2709 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2709 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2709 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7169 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7169 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1629 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1629 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1629 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1629 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7169 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7169 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6092 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6092 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0567 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0567 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4947 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4947 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0448 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0448 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5832 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5832 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1216 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1216 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1216 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1216 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5832 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5832 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0448 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0448 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6092 -1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6092 -1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7169 -1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7169 -1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8246 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8246 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7228 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7228 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2944 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2944 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2944 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2944 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8343 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8343 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3743 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3743 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3743 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3743 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8343 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8343 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5736 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5736 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5736 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5736 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1629 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1629 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1567 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1567 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6598 -0.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6598 -0.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3743 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3743 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 11 2 0 0 0 0 | + | 10 11 2 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 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 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 19 6 1 0 0 0 0 | + | 19 6 1 0 0 0 0 |
| − | 5 26 1 0 0 0 0 | + | 5 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 19 1 0 0 0 0 | + | 28 19 1 0 0 0 0 |
| − | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
| − | 13 30 1 0 0 0 0 | + | 13 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 SBV 1 33 -6.0392 2.7256 | + | M SBV 1 33 -6.0392 2.7256 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DABNN0001 | + | ID FL1DABNN0001 |
| − | KNApSAcK_ID C00007968 | + | KNApSAcK_ID C00007968 |
| − | NAME Calomelanol A | + | NAME Calomelanol A |
| − | CAS_RN 137319-44-9 | + | CAS_RN 137319-44-9 |
| − | FORMULA C25H22O6 | + | FORMULA C25H22O6 |
| − | EXACTMASS 418.141638436 | + | EXACTMASS 418.141638436 |
| − | AVERAGEMASS 418.43858 | + | AVERAGEMASS 418.43858 |
| − | SMILES O=C(CCc(c4)ccc(c4)OC)c(c21)c(cc(c(C(c(c3)cccc3)CC(=O)O2)1)O)O | + | SMILES O=C(CCc(c4)ccc(c4)OC)c(c21)c(cc(c(C(c(c3)cccc3)CC(=O)O2)1)O)O |
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
-2.2709 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 -1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 -1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 -0.0782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
1 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 20 1 0 0 0 0
19 6 1 0 0 0 0
5 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 19 1 0 0 0 0
27 29 2 0 0 0 0
13 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 SBV 1 33 -6.0392 2.7256
S SKP 8
ID FL1DABNN0001
KNApSAcK_ID C00007968
NAME Calomelanol A
CAS_RN 137319-44-9
FORMULA C25H22O6
EXACTMASS 418.141638436
AVERAGEMASS 418.43858
SMILES O=C(CCc(c4)ccc(c4)OC)c(c21)c(cc(c(C(c(c3)cccc3)CC(=O)O2)1)O)O
M END
