Mol:FL7AAAGL0039
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 34 33 1 1 0 0 0 | + | 34 33 1 1 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
| − | 34 19 1 0 0 0 0 | + | 34 19 1 0 0 0 0 |
| − | 30 41 1 0 0 0 0 | + | 30 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 2 0 0 0 0 | + | 49 50 2 0 0 0 0 |
| − | 50 45 1 0 0 0 0 | + | 50 45 1 0 0 0 0 |
| − | 48 51 1 0 0 0 0 | + | 48 51 1 0 0 0 0 |
| − | 42 52 2 0 0 0 0 | + | 42 52 2 0 0 0 0 |
| − | 40 53 1 0 0 0 0 | + | 40 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 56 57 2 0 0 0 0 | + | 56 57 2 0 0 0 0 |
| − | 54 58 2 0 0 0 0 | + | 54 58 2 0 0 0 0 |
| − | 56 59 1 0 0 0 0 | + | 56 59 1 0 0 0 0 |
| − | 49 60 1 0 0 0 0 | + | 49 60 1 0 0 0 0 |
| − | 37 61 1 0 0 0 0 | + | 37 61 1 0 0 0 0 |
| − | 61 62 2 0 0 0 0 | + | 61 62 2 0 0 0 0 |
| − | 61 63 1 0 0 0 0 | + | 61 63 1 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 64 65 2 0 0 0 0 | + | 64 65 2 0 0 0 0 |
| − | 64 66 1 0 0 0 0 | + | 64 66 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 3 64 65 66 | + | M SAL 2 3 64 65 66 |
| − | M SBL 2 1 69 | + | M SBL 2 1 69 |
| − | M SMT 2 COOH | + | M SMT 2 COOH |
| − | M SVB 2 69 -4.0869 -2.0381 | + | M SVB 2 69 -4.0869 -2.0381 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 3 56 57 59 | + | M SAL 1 3 56 57 59 |
| − | M SBL 1 1 61 | + | M SBL 1 1 61 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 61 -3.9632 1.0648 | + | M SVB 1 61 -3.9632 1.0648 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0039 | + | ID FL7AAAGL0039 |
| − | KNApSAcK_ID C00006778 | + | KNApSAcK_ID C00006778 |
| − | NAME Salvianin | + | NAME Salvianin |
| − | CAS_RN 128508-42-9 | + | CAS_RN 128508-42-9 |
| − | FORMULA C42H41O24 | + | FORMULA C42H41O24 |
| − | EXACTMASS 929.19877724 | + | EXACTMASS 929.19877724 |
| − | AVERAGEMASS 929.76054 | + | AVERAGEMASS 929.76054 |
| − | SMILES C(O)(=O)CC(OCC(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1Oc(c62)cc(cc2[o+1]c(c(c6)O[C@H](O4)C(O)C([C@@H](O)[C@@H](COC(=O)C=Cc(c5)ccc(O)c5O)4)O)c(c3)ccc(O)c3)O)OC(CC(O)=O)=O)=O | + | SMILES C(O)(=O)CC(OCC(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1Oc(c62)cc(cc2[o+1]c(c(c6)O[C@H](O4)C(O)C([C@@H](O)[C@@H](COC(=O)C=Cc(c5)ccc(O)c5O)4)O)c(c3)ccc(O)c3)O)OC(CC(O)=O)=O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
66 71 0 0 0 0 0 0 0 0999 V2000
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0.3108 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 1.8233 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9795 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6802 2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7213 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8074 -1.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 -1.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8282 -1.3633 0.0000 O 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
22 20 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
36 40 1 0 0 0 0
34 19 1 0 0 0 0
30 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 45 1 0 0 0 0
48 51 1 0 0 0 0
42 52 2 0 0 0 0
40 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
54 58 2 0 0 0 0
56 59 1 0 0 0 0
49 60 1 0 0 0 0
37 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 64 65 66
M SBL 2 1 69
M SMT 2 COOH
M SVB 2 69 -4.0869 -2.0381
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 56 57 59
M SBL 1 1 61
M SMT 1 COOH
M SVB 1 61 -3.9632 1.0648
S SKP 8
ID FL7AAAGL0039
KNApSAcK_ID C00006778
NAME Salvianin
CAS_RN 128508-42-9
FORMULA C42H41O24
EXACTMASS 929.19877724
AVERAGEMASS 929.76054
SMILES C(O)(=O)CC(OCC(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1Oc(c62)cc(cc2[o+1]c(c(c6)O[C@H](O4)C(O)C([C@@H](O)[C@@H](COC(=O)C=Cc(c5)ccc(O)c5O)4)O)c(c3)ccc(O)c3)O)OC(CC(O)=O)=O)=O
M END
