Mol:FL5FECGS0024
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.3705 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3705 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3705 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3705 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8142 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8142 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2579 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2579 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2579 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2579 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8142 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8142 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2984 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2984 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8547 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8547 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8547 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8547 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2984 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2984 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2984 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2984 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9778 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9778 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5448 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5448 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5448 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5448 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9778 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9778 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9266 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9266 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8142 -0.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8142 -0.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5448 1.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5448 1.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7014 -1.6325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.7014 -1.6325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.2744 -2.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2744 -2.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6596 -1.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6596 -1.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.0664 -1.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.0664 -1.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4975 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4975 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1255 -1.7449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1255 -1.7449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.2503 -1.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2503 -1.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9400 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9400 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3074 -2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3074 -2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3607 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3607 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3387 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3387 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0582 0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0582 0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8334 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8334 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9505 -1.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9505 -1.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0431 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0431 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2612 2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2612 2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7026 3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7026 3.4456 0.0000 C 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 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 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 2 32 1 0 0 0 0 | + | 2 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 8 34 1 0 0 0 0 | + | 8 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 16 36 1 0 0 0 0 | + | 16 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 30 31 | + | M SAL 4 2 30 31 |
| − | M SBL 4 1 33 | + | M SBL 4 1 33 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 33 -2.3607 -1.0191 | + | M SVB 4 33 -2.3607 -1.0191 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 36 37 | + | M SAL 3 2 36 37 |
| − | M SBL 3 1 39 | + | M SBL 3 1 39 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 39 2.2612 2.5483 | + | M SVB 3 39 2.2612 2.5483 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 0.9505 -1.0028 | + | M SVB 2 37 0.9505 -1.0028 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -2.0849 0.1182 | + | M SVB 1 35 -2.0849 0.1182 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0024 | + | ID FL5FECGS0024 |
| − | KNApSAcK_ID C00005670 | + | KNApSAcK_ID C00005670 |
| − | NAME Jaceidin 5-glucoside | + | NAME Jaceidin 5-glucoside |
| − | CAS_RN 151590-53-3 | + | CAS_RN 151590-53-3 |
| − | FORMULA C24H26O13 | + | FORMULA C24H26O13 |
| − | EXACTMASS 522.137340918 | + | EXACTMASS 522.137340918 |
| − | AVERAGEMASS 522.45544 | + | AVERAGEMASS 522.45544 |
| − | SMILES c(c1OC)c(C(O4)=C(C(c(c43)c(c(OC)c(O)c3)O[C@H](O2)[C@@H](O)[C@H]([C@@H](O)C(CO)2)O)=O)OC)ccc(O)1 | + | SMILES c(c1OC)c(C(O4)=C(C(c(c43)c(c(OC)c(O)c3)O[C@H](O2)[C@@H](O)[C@H]([C@@H](O)C(CO)2)O)=O)OC)ccc(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-1.3705 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 -0.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 1.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 -1.6325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2744 -2.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6596 -1.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0664 -1.9506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4975 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 -1.7449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.2503 -1.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 0.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 -1.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 2.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 3.4456 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
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
3 19 1 0 0 0 0
20 15 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
24 19 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
8 34 1 0 0 0 0
34 35 1 0 0 0 0
16 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 30 31
M SBL 4 1 33
M SMT 4 CH2OH
M SVB 4 33 -2.3607 -1.0191
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 36 37
M SBL 3 1 39
M SMT 3 OCH3
M SVB 3 39 2.2612 2.5483
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 0.9505 -1.0028
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -2.0849 0.1182
S SKP 8
ID FL5FECGS0024
KNApSAcK_ID C00005670
NAME Jaceidin 5-glucoside
CAS_RN 151590-53-3
FORMULA C24H26O13
EXACTMASS 522.137340918
AVERAGEMASS 522.45544
SMILES c(c1OC)c(C(O4)=C(C(c(c43)c(c(OC)c(O)c3)O[C@H](O2)[C@@H](O)[C@H]([C@@H](O)C(CO)2)O)=O)OC)ccc(O)1
M END
