Mol:FL1A3CGS0002
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | 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 |
− | 0.3233 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3233 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3233 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3233 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1959 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1959 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7151 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7151 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7151 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7151 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1959 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1959 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8935 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8935 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2459 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2459 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8935 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8935 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2343 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2343 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6876 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6876 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5715 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5715 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8718 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8718 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4724 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4724 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7726 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7726 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4724 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4724 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8718 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8718 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3721 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3721 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0378 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0378 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7721 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7721 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3939 -0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3939 -0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.0227 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0227 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.4882 -0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4882 -0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9725 -0.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9725 -0.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.3473 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3473 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8149 -0.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8149 -0.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.9849 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9849 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3732 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3732 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1820 -0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1820 -0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4744 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4744 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1959 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1959 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5336 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5336 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7987 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7987 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5215 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5215 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4005 1.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4005 1.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
− | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
− | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
− | 8 11 2 0 0 0 0 | + | 8 11 2 0 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 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 |
− | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
− | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
− | 16 20 1 0 0 0 0 | + | 16 20 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 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
− | 24 10 1 0 0 0 0 | + | 24 10 1 0 0 0 0 |
− | 3 31 1 0 0 0 0 | + | 3 31 1 0 0 0 0 |
− | 30 32 1 0 0 0 0 | + | 30 32 1 0 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 |
− | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1A3CGS0002 | + | ID FL1A3CGS0002 |
− | KNApSAcK_ID C00008051 | + | KNApSAcK_ID C00008051 |
− | NAME Maritimetin 6-(6''-acetylglucoside) | + | NAME Maritimetin 6-(6''-acetylglucoside) |
− | CAS_RN 134955-56-9 | + | CAS_RN 134955-56-9 |
− | FORMULA C23H22O12 | + | FORMULA C23H22O12 |
− | EXACTMASS 490.111126168 | + | EXACTMASS 490.111126168 |
− | AVERAGEMASS 490.41358 | + | AVERAGEMASS 490.41358 |
− | SMILES O(C(COC(C)=O)1)[C@@H](Oc(c2O)ccc(c3=O)c2oc3=Cc(c4)ccc(O)c4O)[C@@H](O)[C@H]([C@H]1O)O | + | SMILES O(C(COC(C)=O)1)[C@@H](Oc(c2O)ccc(c3=O)c2oc3=Cc(c4)ccc(O)c4O)[C@@H](O)[C@H]([C@H]1O)O |
M END | M END | ||
− |
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 0.3233 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0227 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4882 -0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9725 -0.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3473 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 -0.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9849 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 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 15 18 1 0 0 0 0 7 19 2 0 0 0 0 16 20 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 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 24 10 1 0 0 0 0 3 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 S SKP 8 ID FL1A3CGS0002 KNApSAcK_ID C00008051 NAME Maritimetin 6-(6''-acetylglucoside) CAS_RN 134955-56-9 FORMULA C23H22O12 EXACTMASS 490.111126168 AVERAGEMASS 490.41358 SMILES O(C(COC(C)=O)1)[C@@H](Oc(c2O)ccc(c3=O)c2oc3=Cc(c4)ccc(O)c4O)[C@@H](O)[C@H]([C@H]1O)O M END