Mol:FL5FDBNM0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3202 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3202 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8763 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8763 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7710 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7710 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6370 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6370 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6775 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6775 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1776 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1776 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1618 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1618 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8763 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8763 1.0418 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 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 6 19 1 0 0 0 0 | + | 6 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 8 21 1 0 0 0 0 | + | 8 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 15 25 1 0 0 0 0 | + | 15 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 25 26 | + | M SAL 3 2 25 26 |
| − | M SBL 3 1 27 | + | M SBL 3 1 27 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 27 2.1618 1.4543 | + | M SVB 3 27 2.1618 1.4543 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 25 | + | M SBL 2 1 25 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 25 -2.6775 0.77 | + | M SVB 2 25 -2.6775 0.77 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 0.1038 -0.6973 | + | M SVB 1 23 0.1038 -0.6973 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDBNM0002 | + | ID FL5FDBNM0002 |
| − | KNApSAcK_ID C00004894 | + | KNApSAcK_ID C00004894 |
| − | NAME Kalmiatin | + | NAME Kalmiatin |
| − | CAS_RN 92830-14-3 | + | CAS_RN 92830-14-3 |
| − | FORMULA C20H20O6 | + | FORMULA C20H20O6 |
| − | EXACTMASS 356.125988372 | + | EXACTMASS 356.125988372 |
| − | AVERAGEMASS 356.3692 | + | AVERAGEMASS 356.3692 |
| − | SMILES COc(c3C)c(c(O1)c(c3O)C(C(=C(c(c2)ccc(OC)c2)1)OC)=O)C | + | SMILES COc(c3C)c(c(O1)c(c3O)C(C(=C(c(c2)ccc(OC)c2)1)OC)=O)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-2.3202 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 1.0418 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 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
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
6 19 1 0 0 0 0
2 20 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
15 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 27
M SMT 3 OCH3
M SVB 3 27 2.1618 1.4543
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.6775 0.77
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 0.1038 -0.6973
S SKP 8
ID FL5FDBNM0002
KNApSAcK_ID C00004894
NAME Kalmiatin
CAS_RN 92830-14-3
FORMULA C20H20O6
EXACTMASS 356.125988372
AVERAGEMASS 356.3692
SMILES COc(c3C)c(c(O1)c(c3O)C(C(=C(c(c2)ccc(OC)c2)1)OC)=O)C
M END
