Mol:FL7AACGL0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.5161 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5161 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5161 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5161 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9598 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9598 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4035 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4035 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4035 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4035 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9598 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9598 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8472 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8472 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2909 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2909 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2909 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2909 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8472 1.4595 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -0.8472 1.4595 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2652 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2652 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8322 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8322 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3992 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3992 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3992 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3992 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8322 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8322 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2652 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2652 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9660 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9660 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0722 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0722 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9598 -0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9598 -0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2856 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2856 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8322 3.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8322 3.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4867 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4867 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0444 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0444 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1241 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1241 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0444 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0444 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4867 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4867 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3182 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3182 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4867 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4867 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7387 -1.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7387 -1.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3395 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3395 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0298 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0298 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6581 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6581 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9543 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9543 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4463 0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4463 0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8180 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8180 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5217 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5217 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9069 0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9069 0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6321 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6321 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0722 -0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0722 -0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5746 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5746 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0019 -3.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0019 -3.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4144 -2.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4144 -2.3814 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 23 20 1 0 0 0 0 | + | 23 20 1 0 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 1 1 0 0 0 | + | 35 36 1 1 0 0 0 |
| − | 36 31 1 1 0 0 0 | + | 36 31 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 31 38 1 0 0 0 0 | + | 31 38 1 0 0 0 0 |
| − | 32 39 1 0 0 0 0 | + | 32 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 28 35 1 0 0 0 0 | + | 28 35 1 0 0 0 0 |
| − | 25 41 1 0 0 0 0 | + | 25 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 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 41 42 | + | M SAL 1 2 41 42 |
| − | M SBL 1 1 45 | + | M SBL 1 1 45 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 45 -7.5944 4.8627 | + | M SBV 1 45 -7.5944 4.8627 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0009 | + | ID FL7AACGL0009 |
| − | KNApSAcK_ID C00006661 | + | KNApSAcK_ID C00006661 |
| − | NAME Cyanidin 3-neohesperidoside;Cyanidin 3-(2-rhamnosylglucoside) | + | NAME Cyanidin 3-neohesperidoside;Cyanidin 3-(2-rhamnosylglucoside) |
| − | CAS_RN 54947-80-7 | + | CAS_RN 54947-80-7 |
| − | FORMULA C27H31O15 | + | FORMULA C27H31O15 |
| − | EXACTMASS 595.166295322 | + | EXACTMASS 595.166295322 |
| − | AVERAGEMASS 595.52604 | + | AVERAGEMASS 595.52604 |
| − | SMILES Oc(c(O)1)ccc(c(c3OC(O5)C(C(C(C5CO)O)O)OC(C4O)OC(C)C(C4O)O)[o+1]c(c2c3)cc(O)cc2O)c1 | + | SMILES Oc(c(O)1)ccc(c(c3OC(O5)C(C(C(C5CO)O)O)OC(C4O)OC(C)C(C4O)O)[o+1]c(c2c3)cc(O)cc2O)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/
42 46 0 0 0 0 0 0 0 0999 V2000
-2.5161 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 1.4595 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2652 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 -0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 3.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1241 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -0.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 -1.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6321 -0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -3.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 -2.3814 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
14 17 1 0 0 0 0
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 1 0 0 0 0
15 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 20 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
28 35 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SBV 1 45 -7.5944 4.8627
S SKP 8
ID FL7AACGL0009
KNApSAcK_ID C00006661
NAME Cyanidin 3-neohesperidoside;Cyanidin 3-(2-rhamnosylglucoside)
CAS_RN 54947-80-7
FORMULA C27H31O15
EXACTMASS 595.166295322
AVERAGEMASS 595.52604
SMILES Oc(c(O)1)ccc(c(c3OC(O5)C(C(C(C5CO)O)O)OC(C4O)OC(C)C(C4O)O)[o+1]c(c2c3)cc(O)cc2O)c1
M END
