Mol:FL7AAIGL0021
From Metabolomics.JP
(Difference between revisions)
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| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
| − | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
| − | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
| − | 44 45 1 1 0 0 0 | + | 44 45 1 1 0 0 0 |
| − | 46 45 1 1 0 0 0 | + | 46 45 1 1 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 43 1 0 0 0 0 | + | 48 43 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
| − | 45 51 1 0 0 0 0 | + | 45 51 1 0 0 0 0 |
| − | 46 19 1 0 0 0 0 | + | 46 19 1 0 0 0 0 |
| − | 48 52 1 0 0 0 0 | + | 48 52 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 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 |
| − | 56 58 1 0 0 0 0 | + | 56 58 1 0 0 0 0 |
| − | 54 59 2 0 0 0 0 | + | 54 59 2 0 0 0 0 |
| − | 49 60 1 0 0 0 0 | + | 49 60 1 0 0 0 0 |
| − | 60 61 2 0 0 0 0 | + | 60 61 2 0 0 0 0 |
| − | 60 62 1 0 0 0 0 | + | 60 62 1 0 0 0 0 |
| − | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 63 65 2 0 0 0 0 | + | 63 65 2 0 0 0 0 |
| − | 13 66 1 0 0 0 0 | + | 13 66 1 0 0 0 0 |
| − | 66 67 1 0 0 0 0 | + | 66 67 1 0 0 0 0 |
| − | 15 68 1 0 0 0 0 | + | 15 68 1 0 0 0 0 |
| − | 68 69 1 0 0 0 0 | + | 68 69 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 68 69 | + | M SAL 4 2 68 69 |
| − | M SBL 4 1 73 | + | M SBL 4 1 73 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 73 0.6287 3.0289 | + | M SVB 4 73 0.6287 3.0289 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 66 67 | + | M SAL 3 2 66 67 |
| − | M SBL 3 1 71 | + | M SBL 3 1 71 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 71 1.1218 1.2645 | + | M SVB 3 71 1.1218 1.2645 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 3 63 65 64 | + | M SAL 2 3 63 65 64 |
| − | M SBL 2 1 68 | + | M SBL 2 1 68 |
| − | M SMT 2 COOH | + | M SMT 2 COOH |
| − | M SVB 2 68 -5.9946 -2.2361 | + | M SVB 2 68 -5.9946 -2.2361 |
| − | 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 58 | + | M SAL 1 3 56 57 58 |
| − | M SBL 1 1 61 | + | M SBL 1 1 61 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SVB 1 61 -5.4868 0.5932 | + | M SVB 1 61 -5.4868 0.5932 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAIGL0021 | + | ID FL7AAIGL0021 |
| − | KNApSAcK_ID C00006912 | + | KNApSAcK_ID C00006912 |
| − | NAME Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside | + | NAME Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside |
| − | CAS_RN 144940-57-8,144993-57-7 | + | CAS_RN 144940-57-8,144993-57-7 |
| − | FORMULA C44H45O25 | + | FORMULA C44H45O25 |
| − | EXACTMASS 973.22499199 | + | EXACTMASS 973.22499199 |
| − | AVERAGEMASS 973.8131000000001 | + | AVERAGEMASS 973.8131000000001 |
| − | SMILES c(c1O[C@H](O6)[C@@H](O)[C@@H](O)[C@@H](OC(CC(O)=O)=O)C(COC(CC(O)=O)=O)6)c(O)cc([o+1]4)c1cc(c4c(c5)cc(c(c(OC)5)O)OC)O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)COC(=O)C=Cc(c2)ccc(c2)O | + | SMILES c(c1O[C@H](O6)[C@@H](O)[C@@H](O)[C@@H](OC(CC(O)=O)=O)C(COC(CC(O)=O)=O)6)c(O)cc([o+1]4)c1cc(c4c(c5)cc(c(c(OC)5)O)OC)O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)COC(=O)C=Cc(c2)ccc(c2)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
69 74 0 0 0 0 0 0 0 0999 V2000
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0.3453 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3453 2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7783 2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1412 -0.2372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
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1.4792 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3304 -5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 -3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -5.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 -0.8539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9455 -1.3439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4110 -1.1360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8953 -1.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2701 -0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 -1.0024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.8742 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -1.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 0.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0138 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 1.1390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7022 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 -1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 -1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 -2.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 3.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 3.9262 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 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
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
39 42 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 1 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 43 1 0 0 0 0
43 49 1 0 0 0 0
44 50 1 0 0 0 0
45 51 1 0 0 0 0
46 19 1 0 0 0 0
48 52 1 0 0 0 0
52 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
56 58 1 0 0 0 0
54 59 2 0 0 0 0
49 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
13 66 1 0 0 0 0
66 67 1 0 0 0 0
15 68 1 0 0 0 0
68 69 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 68 69
M SBL 4 1 73
M SMT 4 OCH3
M SVB 4 73 0.6287 3.0289
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 66 67
M SBL 3 1 71
M SMT 3 OCH3
M SVB 3 71 1.1218 1.2645
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 63 65 64
M SBL 2 1 68
M SMT 2 COOH
M SVB 2 68 -5.9946 -2.2361
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 56 57 58
M SBL 1 1 61
M SMT 1 COOH
M SVB 1 61 -5.4868 0.5932
S SKP 8
ID FL7AAIGL0021
KNApSAcK_ID C00006912
NAME Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside
CAS_RN 144940-57-8,144993-57-7
FORMULA C44H45O25
EXACTMASS 973.22499199
AVERAGEMASS 973.8131000000001
SMILES c(c1O[C@H](O6)[C@@H](O)[C@@H](O)[C@@H](OC(CC(O)=O)=O)C(COC(CC(O)=O)=O)6)c(O)cc([o+1]4)c1cc(c4c(c5)cc(c(c(OC)5)O)OC)O[C@@H](C3O)O[C@@H]([C@@H](C3O)O)COC(=O)C=Cc(c2)ccc(c2)O
M END
