Mol:FL3FAAGN0002
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 |
− | -1.4170 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4170 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4170 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4170 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8607 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8607 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3044 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3044 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3044 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3044 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8607 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8607 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2519 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2519 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8082 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8082 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8082 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8082 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2519 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2519 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2519 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2519 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3643 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3643 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9313 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9313 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4982 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4982 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4982 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4982 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9313 2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9313 2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3643 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3643 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9731 1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9731 1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0651 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0651 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8607 -0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8607 -0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.5332 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5332 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0985 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0985 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4726 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4726 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7861 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7861 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3075 0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3075 0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9469 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9469 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.4216 0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.4216 0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7761 0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7761 0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1139 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1139 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7221 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7221 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3782 2.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3782 2.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7221 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7221 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3783 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3783 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3783 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3783 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8566 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8566 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.8566 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8566 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3783 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3783 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9000 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9000 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9000 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9000 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3783 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3783 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4216 -1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4216 -1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9833 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9833 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7802 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7802 1.2373 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 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 20 3 1 0 0 0 0 | + | 20 3 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 |
− | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
− | 19 30 1 0 0 0 0 | + | 19 30 1 0 0 0 0 |
− | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
− | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 39 34 1 0 0 0 0 | + | 39 34 1 0 0 0 0 |
− | 37 40 1 0 0 0 0 | + | 37 40 1 0 0 0 0 |
− | 38 41 1 0 0 0 0 | + | 38 41 1 0 0 0 0 |
− | 26 42 1 0 0 0 0 | + | 26 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 42 43 | + | M SAL 1 2 42 43 |
− | M SBL 1 1 46 | + | M SBL 1 1 46 |
− | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
− | M SBV 1 46 -6.5025 4.1049 | + | M SBV 1 46 -6.5025 4.1049 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FAAGN0002 | + | ID FL3FAAGN0002 |
− | KNApSAcK_ID C00004184 | + | KNApSAcK_ID C00004184 |
− | NAME Apigenin 7-glucoside-4'-trans-caffeate | + | NAME Apigenin 7-glucoside-4'-trans-caffeate |
− | CAS_RN 20196-92-3 | + | CAS_RN 20196-92-3 |
− | FORMULA C30H26O13 | + | FORMULA C30H26O13 |
− | EXACTMASS 594.137340918 | + | EXACTMASS 594.137340918 |
− | AVERAGEMASS 594.51964 | + | AVERAGEMASS 594.51964 |
− | SMILES C(Oc(c2)cc(O)c(C3=O)c(OC(c(c5)ccc(c5)OC(C=Cc(c4)ccc(O)c4O)=O)=C3)2)(C1O)OC(C(O)C1O)CO | + | SMILES C(Oc(c2)cc(O)c(C3=O)c(OC(c(c5)ccc(c5)OC(C=Cc(c4)ccc(O)c4O)=O)=C3)2)(C1O)OC(C(O)C1O)CO |
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 -1.4170 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 2.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 1.2373 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 1 18 1 0 0 0 0 15 19 1 0 0 0 0 20 3 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 18 24 1 0 0 0 0 19 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 26 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 42 43 M SBL 1 1 46 M SMT 1 ^CH2OH M SBV 1 46 -6.5025 4.1049 S SKP 8 ID FL3FAAGN0002 KNApSAcK_ID C00004184 NAME Apigenin 7-glucoside-4'-trans-caffeate CAS_RN 20196-92-3 FORMULA C30H26O13 EXACTMASS 594.137340918 AVERAGEMASS 594.51964 SMILES C(Oc(c2)cc(O)c(C3=O)c(OC(c(c5)ccc(c5)OC(C=Cc(c4)ccc(O)c4O)=O)=C3)2)(C1O)OC(C(O)C1O)CO M END