Mol:FL6FA9NC0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 40 44 0 0 0 0 0 0 0 0999 V2000 | + | 40 44 0 0 0 0 0 0 0 0999 V2000 |
− | 0.2212 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2212 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7777 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7777 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7777 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7777 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2212 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2212 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3354 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3354 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3354 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3354 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3544 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3544 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9310 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9310 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9310 -1.0222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.9310 -1.0222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | 1.3544 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3544 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5477 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5477 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1113 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1113 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6750 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6750 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1113 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1113 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5477 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5477 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7752 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7752 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2212 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2212 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3417 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3417 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3417 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3417 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2227 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2227 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3417 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3417 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9060 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9060 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9060 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9060 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4374 0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4374 0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0245 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0245 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0245 1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0245 1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5656 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5656 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1203 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1203 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6750 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6750 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6750 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6750 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1203 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1203 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5656 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5656 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3417 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3417 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7230 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7230 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2227 1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2227 1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2499 -2.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2499 -2.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4645 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4645 -2.5624 0.0000 C 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 |
− | 2 7 1 0 0 0 0 | + | 2 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 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 3 1 0 0 0 0 | + | 10 3 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 |
− | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
− | 5 17 1 0 0 0 0 | + | 5 17 1 0 0 0 0 |
− | 4 18 1 0 0 0 0 | + | 4 18 1 0 0 0 0 |
− | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
− | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
− | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
− | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
− | 23 35 1 0 0 0 0 | + | 23 35 1 0 0 0 0 |
− | 22 36 1 0 0 0 0 | + | 22 36 1 0 0 0 0 |
− | 21 37 1 0 0 0 0 | + | 21 37 1 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 1 39 1 0 0 0 0 | + | 1 39 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 39 40 | + | M SAL 2 2 39 40 |
− | M SBL 2 1 43 | + | M SBL 2 1 43 |
− | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
− | M SVB 2 43 -0.2499 -2.1499 | + | M SVB 2 43 -0.2499 -2.1499 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 37 38 | + | M SAL 1 2 37 38 |
− | M SBL 1 1 41 | + | M SBL 1 1 41 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 41 0.3292 0.8989 | + | M SVB 1 41 0.3292 0.8989 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL6FA9NC0001 | + | ID FL6FA9NC0001 |
− | KNApSAcK_ID C00008791 | + | KNApSAcK_ID C00008791 |
− | NAME 8-trans-[2-(6-Benzoyloxy-4-hydroxy-2-methoxy-3-methylphenyl)ethenyl]-5-methoxyflavan-7-ol | + | NAME 8-trans-[2-(6-Benzoyloxy-4-hydroxy-2-methoxy-3-methylphenyl)ethenyl]-5-methoxyflavan-7-ol |
− | CAS_RN 61136-14-9 | + | CAS_RN 61136-14-9 |
− | FORMULA C33H30O7 | + | FORMULA C33H30O7 |
− | EXACTMASS 538.199153314 | + | EXACTMASS 538.199153314 |
− | AVERAGEMASS 538.5871 | + | AVERAGEMASS 538.5871 |
− | SMILES c(c5)(c(c(OC)c(C)c5O)C=Cc(c32)c(O)cc(OC)c2CC[C@@H](c(c4)cccc4)O3)OC(=O)c(c1)cccc1 | + | SMILES c(c5)(c(c(OC)c(C)c5O)C=Cc(c32)c(O)cc(OC)c2CC[C@@H](c(c4)cccc4)O3)OC(=O)c(c1)cccc1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 40 44 0 0 0 0 0 0 0 0999 V2000 0.2212 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -2.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.0222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3544 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -2.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -2.5624 0.0000 C 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 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 3 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 9 11 1 6 0 0 0 5 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 23 35 1 0 0 0 0 22 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 1 0 0 0 0 1 39 1 0 0 0 0 39 40 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 43 M SMT 2 OCH3 M SVB 2 43 -0.2499 -2.1499 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 37 38 M SBL 1 1 41 M SMT 1 OCH3 M SVB 1 41 0.3292 0.8989 S SKP 8 ID FL6FA9NC0001 KNApSAcK_ID C00008791 NAME 8-trans-[2-(6-Benzoyloxy-4-hydroxy-2-methoxy-3-methylphenyl)ethenyl]-5-methoxyflavan-7-ol CAS_RN 61136-14-9 FORMULA C33H30O7 EXACTMASS 538.199153314 AVERAGEMASS 538.5871 SMILES c(c5)(c(c(OC)c(C)c5O)C=Cc(c32)c(O)cc(OC)c2CC[C@@H](c(c4)cccc4)O3)OC(=O)c(c1)cccc1 M END