Mol:FL7AACGL0066
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 65 71 0 0 0 0 0 0 0 0999 V2000 | + | 65 71 0 0 0 0 0 0 0 0999 V2000 |
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| − | -0.9492 -2.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9492 -2.9480 0.0000 O 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 |
| − | 22 27 1 0 0 0 0 | + | 22 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 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 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 34 19 1 0 0 0 0 | + | 34 19 1 0 0 0 0 |
| − | 25 42 1 0 0 0 0 | + | 25 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 44 46 1 0 0 0 0 | + | 44 46 1 0 0 0 0 |
| − | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 44 43 1 0 0 0 0 | + | 44 43 1 0 0 0 0 |
| − | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 53 48 1 0 0 0 0 | + | 53 48 1 0 0 0 0 |
| − | 51 54 1 0 0 0 0 | + | 51 54 1 0 0 0 0 |
| − | 55 56 1 1 0 0 0 | + | 55 56 1 1 0 0 0 |
| − | 56 57 1 1 0 0 0 | + | 56 57 1 1 0 0 0 |
| − | 58 57 1 1 0 0 0 | + | 58 57 1 1 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
| − | 60 55 1 0 0 0 0 | + | 60 55 1 0 0 0 0 |
| − | 55 61 1 0 0 0 0 | + | 55 61 1 0 0 0 0 |
| − | 56 62 1 0 0 0 0 | + | 56 62 1 0 0 0 0 |
| − | 57 63 1 0 0 0 0 | + | 57 63 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 27 58 1 0 0 0 0 | + | 27 58 1 0 0 0 0 |
| − | 60 64 1 0 0 0 0 | + | 60 64 1 0 0 0 0 |
| − | 64 65 1 0 0 0 0 | + | 64 65 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 2 64 65 | + | M SAL 2 2 64 65 |
| − | M SBL 2 1 70 | + | M SBL 2 1 70 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 70 -0.0489 -2.5127 | + | M SVB 2 70 -0.0489 -2.5127 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 40 41 | + | M SAL 1 2 40 41 |
| − | M SBL 1 1 42 | + | M SBL 1 1 42 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 42 -4.0393 -1.0523 | + | M SVB 1 42 -4.0393 -1.0523 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0066 | + | ID FL7AACGL0066 |
| − | KNApSAcK_ID C00006842 | + | KNApSAcK_ID C00006842 |
| − | NAME Cyanidin 3-(6''-p-coumarylsophoroside)-5-glucoside | + | NAME Cyanidin 3-(6''-p-coumarylsophoroside)-5-glucoside |
| − | CAS_RN 119722-80-4,107500-81-2 | + | CAS_RN 119722-80-4,107500-81-2 |
| − | FORMULA C42H47O23 | + | FORMULA C42H47O23 |
| − | EXACTMASS 919.25081281 | + | EXACTMASS 919.25081281 |
| − | AVERAGEMASS 919.8087800000001 | + | AVERAGEMASS 919.8087800000001 |
| − | SMILES O([C@H]1Oc(c24)cc(O)cc([o+1]c(c(O[C@H]([C@H](O[C@@H]([C@@H](O)7)OC(CO)[C@H](O)[C@H](O)7)5)OC(COC(C=Cc(c6)ccc(c6)O)=O)[C@@H](O)[C@H]5O)c4)c(c3)ccc(c(O)3)O)2)C([C@@H]([C@@H]([C@H](O)1)O)O)CO | + | SMILES O([C@H]1Oc(c24)cc(O)cc([o+1]c(c(O[C@H]([C@H](O[C@@H]([C@@H](O)7)OC(CO)[C@H](O)[C@H](O)7)5)OC(COC(C=Cc(c6)ccc(c6)O)=O)[C@@H](O)[C@H]5O)c4)c(c3)ccc(c(O)3)O)2)C([C@@H]([C@@H]([C@H](O)1)O)O)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
65 71 0 0 0 0 0 0 0 0999 V2000
-2.5510 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5510 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 0.7952 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2303 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -1.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 -0.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -0.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5911 -1.1227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1695 -0.8978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7277 -0.8918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3221 -0.4861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8160 -0.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 -1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 -1.4059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7823 -1.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2478 -1.6880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7321 -1.6824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1068 -1.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 -1.5544 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6672 -1.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -2.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 -0.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 0.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 1.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 2.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 3.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 -3.3387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8780 -3.1885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8502 -2.5938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1409 -2.0806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5024 -2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -2.9256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2959 -3.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 -3.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -2.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 -2.9480 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 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
15 30 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
40 41 1 0 0 0 0
34 19 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
44 43 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 48 1 0 0 0 0
51 54 1 0 0 0 0
55 56 1 1 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 55 1 0 0 0 0
55 61 1 0 0 0 0
56 62 1 0 0 0 0
57 63 1 0 0 0 0
20 21 1 0 0 0 0
27 58 1 0 0 0 0
60 64 1 0 0 0 0
64 65 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 64 65
M SBL 2 1 70
M SMT 2 CH2OH
M SVB 2 70 -0.0489 -2.5127
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 42
M SMT 1 CH2OH
M SVB 1 42 -4.0393 -1.0523
S SKP 8
ID FL7AACGL0066
KNApSAcK_ID C00006842
NAME Cyanidin 3-(6''-p-coumarylsophoroside)-5-glucoside
CAS_RN 119722-80-4,107500-81-2
FORMULA C42H47O23
EXACTMASS 919.25081281
AVERAGEMASS 919.8087800000001
SMILES O([C@H]1Oc(c24)cc(O)cc([o+1]c(c(O[C@H]([C@H](O[C@@H]([C@@H](O)7)OC(CO)[C@H](O)[C@H](O)7)5)OC(COC(C=Cc(c6)ccc(c6)O)=O)[C@@H](O)[C@H]5O)c4)c(c3)ccc(c(O)3)O)2)C([C@@H]([C@@H]([C@H](O)1)O)O)CO
M END
