Mol:FLID1AGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 35 0 0 0 0 0 0 0 0999 V2000 | + | 31 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.3370 0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3370 0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7807 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7807 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2244 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2244 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3317 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3317 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3317 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3317 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9084 -0.3711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.9084 -0.3711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4851 -0.0381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4851 -0.0381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4851 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4851 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9084 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9084 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7805 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7805 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2244 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2244 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9122 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9122 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0615 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0615 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0615 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0615 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6128 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6128 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1642 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1642 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1642 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1642 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6128 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6128 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4409 0.7451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4409 0.7451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0947 0.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0947 0.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5961 0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5961 0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0765 0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0765 0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4646 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4646 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9739 0.6540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9739 0.6540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0727 0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0727 0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6345 0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6345 0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3104 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3104 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9121 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9121 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0813 1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0813 1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0302 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0302 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8963 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8963 -2.0075 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 1 0 0 0 0 | + | 6 12 1 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 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 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 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 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 14 12 1 0 0 0 0 | + | 14 12 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 -3.3368 1.0429 | + | M SVB 2 32 -3.3368 1.0429 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 3.3583 -1.2138 | + | M SVB 1 34 3.3583 -1.2138 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLID1AGS0001 | + | ID FLID1AGS0001 |
| − | KNApSAcK_ID C00010183 | + | KNApSAcK_ID C00010183 |
| − | NAME Medicarpin 3-O-glucoside | + | NAME Medicarpin 3-O-glucoside |
| − | CAS_RN 52766-70-8 | + | CAS_RN 52766-70-8 |
| − | FORMULA C22H24O9 | + | FORMULA C22H24O9 |
| − | EXACTMASS 432.14203236599997 | + | EXACTMASS 432.14203236599997 |
| − | AVERAGEMASS 432.42056 | + | AVERAGEMASS 432.42056 |
| − | SMILES C(O1)C(c45)C(Oc(cc(cc5)OC)4)c(c3)c1cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O | + | SMILES C(O1)C(c45)C(Oc(cc(cc5)OC)4)c(c3)c1cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.3370 0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -0.3711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4851 -0.0381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4851 0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -0.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.7451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0947 0.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5961 0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0765 0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4646 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 0.6540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0727 0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -2.0075 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 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 1 0 0 0 0
7 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 18 2 0 0 0 0
18 13 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
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
14 12 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
16 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -3.3368 1.0429
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 3.3583 -1.2138
S SKP 8
ID FLID1AGS0001
KNApSAcK_ID C00010183
NAME Medicarpin 3-O-glucoside
CAS_RN 52766-70-8
FORMULA C22H24O9
EXACTMASS 432.14203236599997
AVERAGEMASS 432.42056
SMILES C(O1)C(c45)C(Oc(cc(cc5)OC)4)c(c3)c1cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O
M END
