Mol:FL64CANI0001
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 |
| − | -1.9636 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9636 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9636 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9636 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4073 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4073 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8510 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8510 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8510 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8510 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4073 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4073 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2947 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.2947 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.2616 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2616 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2616 -0.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2616 -0.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.2947 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2947 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8177 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8177 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3847 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3847 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9517 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9517 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9517 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9517 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3847 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3847 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8177 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8177 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4073 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4073 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2947 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2947 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4073 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4073 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9636 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9636 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9636 1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9636 1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5185 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5185 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4087 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4087 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5185 0.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5185 0.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3208 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3208 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8207 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8207 1.1641 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 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 7 18 1 1 0 0 0 | + | 7 18 1 1 0 0 0 |
| − | 6 19 1 0 0 0 0 | + | 6 19 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 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 0 0 0 |
| − | 1 25 1 0 0 0 0 | + | 1 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 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 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -2.3208 0.298 | + | M SVB 1 27 -2.3208 0.298 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL64CANI0001 | + | ID FL64CANI0001 |
| − | KNApSAcK_ID C00008989 | + | KNApSAcK_ID C00008989 |
| − | NAME 4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan | + | NAME 4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan |
| − | CAS_RN 76265-11-7 | + | CAS_RN 76265-11-7 |
| − | FORMULA C21H24O5 | + | FORMULA C21H24O5 |
| − | EXACTMASS 356.162373878 | + | EXACTMASS 356.162373878 |
| − | AVERAGEMASS 356.41226 | + | AVERAGEMASS 356.41226 |
| − | SMILES COc(c3)c(CC=C(C)C)c(c(c(O)3)2)O[C@@H](C[C@@H](O)2)c(c1)ccc(O)c1 | + | SMILES COc(c3)c(CC=C(C)C)c(c(c(O)3)2)O[C@@H](C[C@@H](O)2)c(c1)ccc(O)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/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.9636 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2616 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -0.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2947 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 0.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 1.1641 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
3 17 1 0 0 0 0
7 18 1 1 0 0 0
6 19 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
21 23 1 0 0 0 0
14 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -2.3208 0.298
S SKP 8
ID FL64CANI0001
KNApSAcK_ID C00008989
NAME 4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan
CAS_RN 76265-11-7
FORMULA C21H24O5
EXACTMASS 356.162373878
AVERAGEMASS 356.41226
SMILES COc(c3)c(CC=C(C)C)c(c(c(O)3)2)O[C@@H](C[C@@H](O)2)c(c1)ccc(O)c1
M END
