Mol:FL5FAAGA0005
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
− | -3.1355 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1355 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1355 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1355 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5792 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5792 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0229 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0229 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0229 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0229 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5792 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5792 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4666 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4666 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9103 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9103 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9103 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9103 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4666 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4666 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4666 -0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4666 -0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3542 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3542 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2128 1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2128 1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7798 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7798 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7798 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7798 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2128 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2128 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3542 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3542 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5792 -0.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5792 -0.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6916 1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6916 1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3466 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3466 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4699 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4699 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1583 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1583 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0410 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0410 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1583 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1583 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4699 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4699 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2706 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2706 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4699 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4699 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.0035 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0035 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4209 -1.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4209 -1.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0101 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0101 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5257 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5257 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2682 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2682 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9847 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9847 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4641 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4641 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8145 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8145 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7219 -0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7219 -0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6937 -1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6937 -1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2978 -0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2978 -0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9693 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9693 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9771 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9771 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6916 -0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6916 -0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8899 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8899 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1755 -2.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1755 -2.5725 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
− | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
− | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
− | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
− | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
− | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
− | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
− | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
− | 26 21 1 1 0 0 0 | + | 26 21 1 1 0 0 0 |
− | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
− | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
− | 31 32 1 1 0 0 0 | + | 31 32 1 1 0 0 0 |
− | 33 32 1 1 0 0 0 | + | 33 32 1 1 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 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
− | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
− | 32 37 1 0 0 0 0 | + | 32 37 1 0 0 0 0 |
− | 30 28 1 0 0 0 0 | + | 30 28 1 0 0 0 0 |
− | 33 38 1 0 0 0 0 | + | 33 38 1 0 0 0 0 |
− | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
− | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
− | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
− | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
− | 21 42 1 0 0 0 0 | + | 21 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 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 40 41 | + | M SAL 1 2 40 41 |
− | M SBL 1 1 44 | + | M SBL 1 1 44 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SBV 1 44 -5.7327 4.2251 | + | M SBV 1 44 -5.7327 4.2251 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 42 43 | + | M SAL 2 2 42 43 |
− | M SBL 2 1 46 | + | M SBL 2 1 46 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SBV 2 46 -6.6658 4.0282 | + | M SBV 2 46 -6.6658 4.0282 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGA0005 | + | ID FL5FAAGA0005 |
− | KNApSAcK_ID C00005157 | + | KNApSAcK_ID C00005157 |
− | NAME Panasenoside | + | NAME Panasenoside |
− | CAS_RN 31512-06-8 | + | CAS_RN 31512-06-8 |
− | FORMULA C27H30O16 | + | FORMULA C27H30O16 |
− | EXACTMASS 610.153384912 | + | EXACTMASS 610.153384912 |
− | AVERAGEMASS 610.5175 | + | AVERAGEMASS 610.5175 |
− | SMILES c(O2)(c(C(C(OC(C4OC(C5O)OC(C(C5O)O)CO)OC(CO)C(C(O)4)O)=C2c(c3)ccc(c3)O)=O)1)cc(O)cc1O | + | SMILES c(O2)(c(C(C(OC(C4OC(C5O)OC(C(C5O)O)CO)OC(CO)C(C(O)4)O)=C2c(c3)ccc(c3)O)=O)1)cc(O)cc1O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -3.1355 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -0.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -0.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -2.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -2.5725 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 21 1 1 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 30 28 1 0 0 0 0 33 38 1 0 0 0 0 22 39 1 0 0 0 0 27 8 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 21 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 CH2OH M SBV 1 44 -5.7327 4.2251 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SBV 2 46 -6.6658 4.0282 S SKP 8 ID FL5FAAGA0005 KNApSAcK_ID C00005157 NAME Panasenoside CAS_RN 31512-06-8 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES c(O2)(c(C(C(OC(C4OC(C5O)OC(C(C5O)O)CO)OC(CO)C(C(O)4)O)=C2c(c3)ccc(c3)O)=O)1)cc(O)cc1O M END