Mol:FL7AACGL0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0305 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0305 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0305 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0305 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4742 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4742 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9179 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9179 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9179 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9179 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4742 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4742 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3616 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3616 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8053 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8053 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8053 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8053 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3616 0.3250 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.3616 0.3250 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2492 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2492 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3178 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3178 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8848 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8848 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8848 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8848 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3178 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3178 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2492 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2492 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5866 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5866 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4516 1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4516 1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4742 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4742 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3892 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3892 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1137 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1137 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8454 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8454 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3612 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3612 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8802 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8802 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1485 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1485 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6326 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6326 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6155 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6155 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7743 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7743 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5556 -1.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5556 -1.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3178 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3178 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1478 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1478 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5866 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5866 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1478 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1478 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2862 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2862 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0831 -1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0831 -1.9614 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 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 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 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 30 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 24 34 1 0 0 0 0 | + | 24 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 37 -6.7453 5.1979 | + | M SBV 1 37 -6.7453 5.1979 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0022 | + | ID FL7AACGL0022 |
| − | KNApSAcK_ID C00006792 | + | KNApSAcK_ID C00006792 |
| − | NAME Cyanidin 3-(4''-acetylglucoside) | + | NAME Cyanidin 3-(4''-acetylglucoside) |
| − | CAS_RN 88395-42-0 | + | CAS_RN 88395-42-0 |
| − | FORMULA C23H23O12 | + | FORMULA C23H23O12 |
| − | EXACTMASS 491.1189512 | + | EXACTMASS 491.1189512 |
| − | AVERAGEMASS 491.42152 | + | AVERAGEMASS 491.42152 |
| − | SMILES C(C(O1)C(C(O)C(O)C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)OC(C)=O)O | + | SMILES C(C(O1)C(C(O)C(O)C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)OC(C)=O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-3.0305 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 0.3250 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2492 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -1.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3178 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5866 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 -1.9614 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
22 20 1 0 0 0 0
15 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 CH2OH
M SBV 1 37 -6.7453 5.1979
S SKP 8
ID FL7AACGL0022
KNApSAcK_ID C00006792
NAME Cyanidin 3-(4''-acetylglucoside)
CAS_RN 88395-42-0
FORMULA C23H23O12
EXACTMASS 491.1189512
AVERAGEMASS 491.42152
SMILES C(C(O1)C(C(O)C(O)C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)OC(C)=O)O
M END
