Mol:FLIAAACS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5246 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5246 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5246 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5246 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0242 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0242 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4763 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4763 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4763 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4763 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0242 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0242 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9767 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9767 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4772 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4772 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4772 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4772 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9767 -0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9767 -0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9767 -2.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9767 -2.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9773 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9773 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9773 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9773 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4414 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4414 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9055 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9055 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9055 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9055 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4414 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4414 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3688 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3688 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0409 -1.8081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0409 -1.8081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.5329 -2.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5329 -2.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9088 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9088 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1906 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1906 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6985 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6985 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3227 -1.8081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.3227 -1.8081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.6390 -2.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6390 -2.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4179 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4179 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7246 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7246 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9658 -0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9658 -0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0228 0.1571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.0228 0.1571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.6686 0.3423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6686 0.3423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.6686 1.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6686 1.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.0368 1.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.0368 1.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.3453 1.4868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.3453 1.4868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.3453 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3453 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3481 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3481 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6100 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6100 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4478 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4478 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0242 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0242 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0734 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0734 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8959 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8959 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3082 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3082 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0559 -1.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0559 -1.0574 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 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 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 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 12 2 0 0 0 0 | + | 17 12 2 0 0 0 0 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 19 26 1 0 0 0 0 | + | 19 26 1 0 0 0 0 |
| − | 20 27 1 0 0 0 0 | + | 20 27 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 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 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 29 6 1 0 0 0 0 | + | 29 6 1 0 0 0 0 |
| − | 31 35 1 0 0 0 0 | + | 31 35 1 0 0 0 0 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 30 37 1 0 0 0 0 | + | 30 37 1 0 0 0 0 |
| − | 3 38 1 0 0 0 0 | + | 3 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 24 41 1 0 0 0 0 | + | 24 41 1 0 0 0 0 |
| − | 41 42 1 0 0 0 0 | + | 41 42 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 41 42 | + | M SAL 2 2 41 42 |
| − | M SBL 2 1 45 | + | M SBL 2 1 45 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 45 -2.3782 -1.4096 | + | M SVB 2 45 -2.3782 -1.4096 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 39 40 | + | M SAL 1 2 39 40 |
| − | M SBL 1 1 43 | + | M SBL 1 1 43 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 43 1.1982 2.316 | + | M SVB 1 43 1.1982 2.316 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAACS0001 | + | ID FLIAAACS0001 |
| − | KNApSAcK_ID C00002557 | + | KNApSAcK_ID C00002557 |
| − | NAME Paniculatin | + | NAME Paniculatin |
| − | CAS_RN 32361-88-9 | + | CAS_RN 32361-88-9 |
| − | FORMULA C27H30O15 | + | FORMULA C27H30O15 |
| − | EXACTMASS 594.15847029 | + | EXACTMASS 594.15847029 |
| − | AVERAGEMASS 594.5181 | + | AVERAGEMASS 594.5181 |
| − | SMILES C(c24)(C(=COc2c(c(c([C@H](O5)[C@@H](O)[C@H]([C@H](C(CO)5)O)O)c4O)O)[C@@H](O3)[C@@H]([C@H](O)[C@@H](C3CO)O)O)c(c1)ccc(c1)O)=O | + | SMILES C(c24)(C(=COc2c(c(c([C@H](O5)[C@@H](O)[C@H]([C@H](C(CO)5)O)O)c4O)O)[C@@H](O3)[C@@H]([C@H](O)[C@@H](C3CO)O)O)c(c1)ccc(c1)O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.5246 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5246 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 -0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 -2.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -2.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0409 -1.8081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5329 -2.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9088 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1906 -1.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6985 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3227 -1.8081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.6390 -2.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 0.1571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6686 0.3423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6686 1.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0368 1.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3453 1.4868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3453 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0242 -1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 2.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3082 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -1.0574 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
8 12 1 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 17 1 0 0 0 0
17 12 2 0 0 0 0
15 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
21 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
2 22 1 0 0 0 0
1 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 6 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
30 37 1 0 0 0 0
3 38 1 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
24 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 45
M SMT 2 CH2OH
M SVB 2 45 -2.3782 -1.4096
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 43
M SMT 1 CH2OH
M SVB 1 43 1.1982 2.316
S SKP 8
ID FLIAAACS0001
KNApSAcK_ID C00002557
NAME Paniculatin
CAS_RN 32361-88-9
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES C(c24)(C(=COc2c(c(c([C@H](O5)[C@@H](O)[C@H]([C@H](C(CO)5)O)O)c4O)O)[C@@H](O3)[C@@H]([C@H](O)[C@@H](C3CO)O)O)c(c1)ccc(c1)O)=O
M END
