Mol:FLID1CGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 37 0 0 0 0 0 0 0 0999 V2000 | + | 32 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5917 0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5917 0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0354 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0354 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4791 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4791 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0770 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0770 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0770 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0770 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6537 -0.4752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.6537 -0.4752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.2304 -0.1422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.2304 -0.1422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.2304 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2304 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6537 0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6537 0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0352 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0352 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4791 -0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4791 -0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6575 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6575 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8068 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8068 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8068 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8068 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3581 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3581 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9095 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9095 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9095 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9095 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3581 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3581 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6956 0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6956 0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3494 0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3494 0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8508 0.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8508 0.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3312 0.3721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3312 0.3721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7193 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7193 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2286 0.5498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2286 0.5498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.4843 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4843 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8892 0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8892 0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5651 -0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5651 -0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5150 -1.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5150 -1.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8892 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8892 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5150 -0.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5150 -0.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1668 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1668 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9356 0.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9356 0.2562 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 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 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 17 1 0 0 0 0 | + | 30 17 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 36 -2.5747 0.8459 | + | M SVB 1 36 -2.5747 0.8459 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLID1CGS0003 | + | ID FLID1CGS0003 |
| − | KNApSAcK_ID C00010187 | + | KNApSAcK_ID C00010187 |
| − | NAME Maackiain 3-O-galactoside | + | NAME Maackiain 3-O-galactoside |
| − | CAS_RN 114761-94-3 | + | CAS_RN 114761-94-3 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES c(c1)c(O[C@@H]([C@@H](O)6)OC(CO)[C@H](O)[C@@H]6O)cc(O5)c(C(O2)C(C5)c(c4)c2cc(c43)OCO3)1 | + | SMILES c(c1)c(O[C@@H]([C@@H](O)6)OC(CO)[C@H](O)[C@@H]6O)cc(O5)c(C(O2)C(C5)c(c4)c2cc(c43)OCO3)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 37 0 0 0 0 0 0 0 0999 V2000
-1.5917 0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 -0.4752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.2304 -0.1422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.2304 0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -1.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3494 0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8508 0.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3312 0.3721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7193 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 0.5498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4843 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -0.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -1.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 -0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -0.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1668 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.2562 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 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
16 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 17 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 36
M SMT 1 CH2OH
M SVB 1 36 -2.5747 0.8459
S SKP 8
ID FLID1CGS0003
KNApSAcK_ID C00010187
NAME Maackiain 3-O-galactoside
CAS_RN 114761-94-3
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c1)c(O[C@@H]([C@@H](O)6)OC(CO)[C@H](O)[C@@H]6O)cc(O5)c(C(O2)C(C5)c(c4)c2cc(c43)OCO3)1
M END
