Mol:FL5FADGL0018
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
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− | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
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− | 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 |
− | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
− | 42 43 1 1 0 0 0 | + | 42 43 1 1 0 0 0 |
− | 43 44 1 1 0 0 0 | + | 43 44 1 1 0 0 0 |
− | 45 44 1 1 0 0 0 | + | 45 44 1 1 0 0 0 |
− | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
− | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
− | 47 42 1 0 0 0 0 | + | 47 42 1 0 0 0 0 |
− | 42 48 1 0 0 0 0 | + | 42 48 1 0 0 0 0 |
− | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
− | 44 50 1 0 0 0 0 | + | 44 50 1 0 0 0 0 |
− | 31 51 1 0 0 0 0 | + | 31 51 1 0 0 0 0 |
− | 51 35 1 0 0 0 0 | + | 51 35 1 0 0 0 0 |
− | 41 52 1 0 0 0 0 | + | 41 52 1 0 0 0 0 |
− | 52 45 1 0 0 0 0 | + | 52 45 1 0 0 0 0 |
− | 47 53 1 0 0 0 0 | + | 47 53 1 0 0 0 0 |
− | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
− | 16 55 1 0 0 0 0 | + | 16 55 1 0 0 0 0 |
− | 55 56 1 0 0 0 0 | + | 55 56 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 53 54 | + | M SAL 2 2 53 54 |
− | M SBL 2 1 58 | + | M SBL 2 1 58 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 58 -0.2476 -1.241 | + | M SVB 2 58 -0.2476 -1.241 |
− | 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 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 60 0.9491 3.2436 | + | M SVB 1 60 0.9491 3.2436 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FADGL0018 | + | ID FL5FADGL0018 |
− | KNApSAcK_ID C00005569 | + | KNApSAcK_ID C00005569 |
− | NAME Isorhamnetin 3-gentiotrioside | + | NAME Isorhamnetin 3-gentiotrioside |
− | CAS_RN 84534-25-8 | + | CAS_RN 84534-25-8 |
− | FORMULA C34H42O22 | + | FORMULA C34H42O22 |
− | EXACTMASS 802.216773028 | + | EXACTMASS 802.216773028 |
− | AVERAGEMASS 802.68408 | + | AVERAGEMASS 802.68408 |
− | SMILES c(c(C(O5)=C(C(=O)c(c6O)c5cc(c6)O)O[C@@H](C2O)O[C@H](CO[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO[C@H](O4)[C@H]([C@@H](O)[C@H](C4CO)O)O)3)O)[C@H](O)C(O)2)1)cc(c(OC)c1)O | + | SMILES c(c(C(O5)=C(C(=O)c(c6O)c5cc(c6)O)O[C@@H](C2O)O[C@H](CO[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO[C@H](O4)[C@H]([C@@H](O)[C@H](C4CO)O)O)3)O)[C@H](O)C(O)2)1)cc(c(OC)c1)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 -2.8270 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 -0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 2.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -0.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 2.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 1.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 0.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 0.5696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 0.0485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3525 0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 0.0485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2354 0.5696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6569 0.4043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5162 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 0.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 0.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -2.3943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 -2.2268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8969 -1.5639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2210 -0.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5092 -1.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.9338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2789 -2.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -3.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -1.8767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0570 -2.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4775 -2.1588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9932 -2.1532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6184 -1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -2.0252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0191 -1.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -2.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 -2.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -1.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 3.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 4.1409 0.0000 C 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 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 19 15 1 0 0 0 0 4 3 1 0 0 0 0 1 20 1 0 0 0 0 21 8 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 25 31 1 0 0 0 0 23 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 37 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 31 51 1 0 0 0 0 51 35 1 0 0 0 0 41 52 1 0 0 0 0 52 45 1 0 0 0 0 47 53 1 0 0 0 0 53 54 1 0 0 0 0 16 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 53 54 M SBL 2 1 58 M SMT 2 CH2OH M SVB 2 58 -0.2476 -1.241 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 55 56 M SBL 1 1 60 M SMT 1 OCH3 M SVB 1 60 0.9491 3.2436 S SKP 8 ID FL5FADGL0018 KNApSAcK_ID C00005569 NAME Isorhamnetin 3-gentiotrioside CAS_RN 84534-25-8 FORMULA C34H42O22 EXACTMASS 802.216773028 AVERAGEMASS 802.68408 SMILES c(c(C(O5)=C(C(=O)c(c6O)c5cc(c6)O)O[C@@H](C2O)O[C@H](CO[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO[C@H](O4)[C@H]([C@@H](O)[C@H](C4CO)O)O)3)O)[C@H](O)C(O)2)1)cc(c(OC)c1)O M END