Mol:FL6DBBNM0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 27 0 0 0 0 0 0 0 0999 V2000 | + | 25 27 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 |
| − | 0.4611 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 |
| − | -0.6513 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8751 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8751 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3689 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3689 -0.9550 0.0000 O 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 |
| − | -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 |
| − | 2.1618 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 |
| − | -2.1721 -0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1721 -0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4576 -1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4576 -1.4016 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 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 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 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 |
| − | 7 17 1 1 0 0 0 | + | 7 17 1 1 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 3 24 1 0 0 0 0 | + | 3 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 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 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 24 -8.4318 4.2735 | + | M SBV 1 24 -8.4318 4.2735 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 24 25 | + | M SAL 2 2 24 25 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 26 -9.4068 3.7694 | + | M SBV 2 26 -9.4068 3.7694 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6DBBNM0001 | + | ID FL6DBBNM0001 |
| − | KNApSAcK_ID C00009024 | + | KNApSAcK_ID C00009024 |
| − | NAME 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan | + | NAME 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan |
| − | CAS_RN 74761-25-4 | + | CAS_RN 74761-25-4 |
| − | FORMULA C19H22O6 | + | FORMULA C19H22O6 |
| − | EXACTMASS 346.141638436 | + | EXACTMASS 346.141638436 |
| − | AVERAGEMASS 346.37438 | + | AVERAGEMASS 346.37438 |
| − | SMILES c(C(O2)C(C(c(c3OC)c2c(c(c3C)O)C)O)O)(c1)ccc(OC)c1 | + | SMILES c(C(O2)C(C(c(c3OC)c2c(c(c3C)O)C)O)O)(c1)ccc(OC)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 27 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
0.4611 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
-0.6513 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8751 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 -0.9550 0.0000 O 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
-1.7639 1.1146 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
-2.1721 -0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 -1.4016 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
7 17 1 1 0 0 0
18 1 1 0 0 0 0
8 19 1 1 0 0 0
2 20 1 0 0 0 0
6 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
3 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SBV 1 24 -8.4318 4.2735
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 24 25
M SBL 2 1 26
M SMT 2 OCH3
M SBV 2 26 -9.4068 3.7694
S SKP 8
ID FL6DBBNM0001
KNApSAcK_ID C00009024
NAME 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan
CAS_RN 74761-25-4
FORMULA C19H22O6
EXACTMASS 346.141638436
AVERAGEMASS 346.37438
SMILES c(C(O2)C(C(c(c3OC)c2c(c(c3C)O)C)O)O)(c1)ccc(OC)c1
M END
