Mol:FL7AAAGL0028
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 54 59 0 0 0 0 0 0 0 0999 V2000 | + | 54 59 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5627 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5627 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5627 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5627 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0064 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0064 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4501 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4501 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4501 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4501 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0064 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0064 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1062 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1062 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6625 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6625 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6625 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6625 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1062 1.8233 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | 0.1062 1.8233 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2186 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2186 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7856 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7856 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3525 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3525 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3525 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3525 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7856 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7856 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2186 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2186 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1188 1.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1188 1.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9194 2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9194 2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0064 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0064 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0786 0.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0786 0.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2360 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2360 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9352 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9352 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5137 0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5137 0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0956 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0956 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3965 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3965 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8180 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8180 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6773 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6773 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0562 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0562 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8306 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8306 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6472 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6472 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3302 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3302 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9590 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9590 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4245 -0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4245 -0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8135 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8135 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2835 -0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2835 -0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7511 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7511 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8440 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8440 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5376 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5376 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1182 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1182 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8378 -0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8378 -0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5484 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5484 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0332 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0332 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7389 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7389 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2496 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2496 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9604 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9604 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3820 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3820 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0928 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0928 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3820 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3820 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9604 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9604 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5153 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5153 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8440 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8440 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0932 -2.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0932 -2.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1496 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1496 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3527 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3527 0.1476 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 |
| − | 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 |
| − | 34 19 1 0 0 0 0 | + | 34 19 1 0 0 0 0 |
| − | 30 40 1 0 0 0 0 | + | 30 40 1 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
| − | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 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 |
| − | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
| − | 49 44 1 0 0 0 0 | + | 49 44 1 0 0 0 0 |
| − | 47 50 1 0 0 0 0 | + | 47 50 1 0 0 0 0 |
| − | 41 51 2 0 0 0 0 | + | 41 51 2 0 0 0 0 |
| − | 48 52 1 0 0 0 0 | + | 48 52 1 0 0 0 0 |
| − | 36 53 1 0 0 0 0 | + | 36 53 1 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 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 53 54 | + | M SAL 1 2 53 54 |
| − | M SBL 1 1 58 | + | M SBL 1 1 58 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 58 -7.1545 7.0713 | + | M SBV 1 58 -7.1545 7.0713 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0028 | + | ID FL7AAAGL0028 |
| − | KNApSAcK_ID C00006767 | + | KNApSAcK_ID C00006767 |
| − | NAME Bisdemalonylsalvianin | + | NAME Bisdemalonylsalvianin |
| − | CAS_RN 128508-44-1 | + | CAS_RN 128508-44-1 |
| − | FORMULA C36H37O18 | + | FORMULA C36H37O18 |
| − | EXACTMASS 757.1979893800001 | + | EXACTMASS 757.1979893800001 |
| − | AVERAGEMASS 757.66818 | + | AVERAGEMASS 757.66818 |
| − | SMILES OC(C1O)C(CO)OC(Oc(c23)cc(cc([o+1]c(c(c6)ccc(c6)O)c(OC(O4)C(C(O)C(O)C4COC(=O)C=Cc(c5)ccc(c(O)5)O)O)c3)2)O)C1O | + | SMILES OC(C1O)C(CO)OC(Oc(c23)cc(cc([o+1]c(c(c6)ccc(c6)O)c(OC(O4)C(C(O)C(O)C4COC(=O)C=Cc(c5)ccc(c(O)5)O)O)c3)2)O)C1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
54 59 0 0 0 0 0 0 0 0999 V2000
-1.5627 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 1.8233 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.2186 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 1.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 0.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2835 -0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 -0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -2.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 0.1476 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
34 19 1 0 0 0 0
30 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 44 1 0 0 0 0
47 50 1 0 0 0 0
41 51 2 0 0 0 0
48 52 1 0 0 0 0
36 53 1 0 0 0 0
53 54 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 53 54
M SBL 1 1 58
M SMT 1 ^CH2OH
M SBV 1 58 -7.1545 7.0713
S SKP 8
ID FL7AAAGL0028
KNApSAcK_ID C00006767
NAME Bisdemalonylsalvianin
CAS_RN 128508-44-1
FORMULA C36H37O18
EXACTMASS 757.1979893800001
AVERAGEMASS 757.66818
SMILES OC(C1O)C(CO)OC(Oc(c23)cc(cc([o+1]c(c(c6)ccc(c6)O)c(OC(O4)C(C(O)C(O)C4COC(=O)C=Cc(c5)ccc(c(O)5)O)O)c3)2)O)C1O
M END
