Mol:FL3FECGS0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 56 61 0 0 0 0 0 0 0 0999 V2000 | + | 56 61 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.2129 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2129 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2129 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2129 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6639 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6639 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1150 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1150 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1150 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1150 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6639 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6639 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.0171 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0171 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0171 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0171 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5661 -1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5661 -1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5661 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5661 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4680 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4680 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9277 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9277 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3875 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3875 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3875 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3875 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9277 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9277 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4680 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4680 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9277 -0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9277 -0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9777 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9777 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6639 -3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6639 -3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7627 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7627 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7627 -2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7627 -2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1000 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1000 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3857 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3857 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0455 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0455 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0455 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0455 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.3857 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3857 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4218 -1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4218 -1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2173 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2173 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.9592 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.7633 -1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7633 -1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4129 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4129 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9311 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9311 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5055 -2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5055 -2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5337 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5337 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9306 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9306 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5671 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5671 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2154 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2154 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7777 -0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7777 -0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2154 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2154 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8439 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8439 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8439 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8439 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2770 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2770 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2770 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2770 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8439 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8439 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4109 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4109 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4109 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4109 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8439 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8439 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9777 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9777 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5108 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5108 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2253 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2253 -0.1914 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 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 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 35 31 1 0 0 0 0 | + | 35 31 1 0 0 0 0 |
| − | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
| − | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
| − | 49 50 2 0 0 0 0 | + | 49 50 2 0 0 0 0 |
| − | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
| − | 51 52 2 0 0 0 0 | + | 51 52 2 0 0 0 0 |
| − | 52 47 1 0 0 0 0 | + | 52 47 1 0 0 0 0 |
| − | 50 53 1 0 0 0 0 | + | 50 53 1 0 0 0 0 |
| − | 51 54 1 0 0 0 0 | + | 51 54 1 0 0 0 0 |
| − | 28 55 1 0 0 0 0 | + | 28 55 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 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 55 56 | + | M SAL 1 2 55 56 |
| − | M SBL 1 1 60 | + | M SBL 1 1 60 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 60 -5.3805 4.5378 | + | M SBV 1 60 -5.3805 4.5378 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FECGS0022 | + | ID FL3FECGS0022 |
| − | KNApSAcK_ID C00004397 | + | KNApSAcK_ID C00004397 |
| − | NAME 6-Hydroxyluteoin-7-(6'''-caffeylsophoroside) | + | NAME 6-Hydroxyluteoin-7-(6'''-caffeylsophoroside) |
| − | CAS_RN 113720-07-3 | + | CAS_RN 113720-07-3 |
| − | FORMULA C36H36O20 | + | FORMULA C36H36O20 |
| − | EXACTMASS 788.179993592 | + | EXACTMASS 788.179993592 |
| − | AVERAGEMASS 788.65904 | + | AVERAGEMASS 788.65904 |
| − | SMILES C(C(O)4)(C(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(c5)O)C(OC(CO)4)Oc(c3)c(O)c(O)c(c31)C(C=C(c(c2)ccc(c2O)O)O1)=O)O | + | SMILES C(C(O)4)(C(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(c5)O)C(OC(CO)4)Oc(c3)c(O)c(O)c(c31)C(C=C(c(c2)ccc(c2O)O)O1)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
56 61 0 0 0 0 0 0 0 0999 V2000
1.2129 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2129 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 -2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 0.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 -1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 -1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -0.1914 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
16 18 1 0 0 0 0
19 15 1 0 0 0 0
3 20 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 21 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 31 1 0 0 0 0
37 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 47 1 0 0 0 0
50 53 1 0 0 0 0
51 54 1 0 0 0 0
28 55 1 0 0 0 0
55 56 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 55 56
M SBL 1 1 60
M SMT 1 CH2OH
M SBV 1 60 -5.3805 4.5378
S SKP 8
ID FL3FECGS0022
KNApSAcK_ID C00004397
NAME 6-Hydroxyluteoin-7-(6'''-caffeylsophoroside)
CAS_RN 113720-07-3
FORMULA C36H36O20
EXACTMASS 788.179993592
AVERAGEMASS 788.65904
SMILES C(C(O)4)(C(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(c5)O)C(OC(CO)4)Oc(c3)c(O)c(O)c(c31)C(C=C(c(c2)ccc(c2O)O)O1)=O)O
M END
