Mol:FL6F1GGS0001
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 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.3027 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3027 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3027 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3027 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7847 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7847 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2667 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2667 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2667 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2667 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7847 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7847 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7487 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7487 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2307 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2307 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2307 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2307 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7487 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7487 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9043 -0.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9043 -0.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7127 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7127 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1904 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1904 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3319 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3319 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3319 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3319 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1904 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1904 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7127 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7127 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8207 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8207 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0765 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0765 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6511 -0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6511 -0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2527 -0.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2527 -0.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7720 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7720 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1975 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1975 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5959 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5959 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4981 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4981 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9328 -0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9328 -0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5519 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5519 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1904 1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1904 1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1062 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1062 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8207 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8207 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8534 0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8534 0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5679 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5679 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 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 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 11 1 0 0 0 0 | + | 20 11 1 0 0 0 0 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 14 11 1 0 0 0 0 | + | 14 11 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SBV 1 32 -8.9250 6.0432 | + | M SBV 1 32 -8.9250 6.0432 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 34 -8.7376 6.4604 | + | M SBV 2 34 -8.7376 6.4604 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6F1GGS0001 | + | ID FL6F1GGS0001 |
| − | KNApSAcK_ID C00008764 | + | KNApSAcK_ID C00008764 |
| − | NAME Auriculoside | + | NAME Auriculoside |
| − | CAS_RN 75871-96-4 | + | CAS_RN 75871-96-4 |
| − | FORMULA C22H26O10 | + | FORMULA C22H26O10 |
| − | EXACTMASS 450.152597052 | + | EXACTMASS 450.152597052 |
| − | AVERAGEMASS 450.43584 | + | AVERAGEMASS 450.43584 |
| − | SMILES OC(C1O)C(Oc(c2)c(OC)c(cc(C(C4)Oc(c(C4)3)cc(O)cc3)2)O)OC(CO)C1O | + | SMILES OC(C1O)C(Oc(c2)c(OC)c(cc(C(C4)Oc(c(C4)3)cc(O)cc3)2)O)OC(CO)C1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.3027 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 -0.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 -0.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 -0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 11 1 0 0 0 0
16 28 1 0 0 0 0
14 11 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
15 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 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SBV 1 32 -8.9250 6.0432
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 OCH3
M SBV 2 34 -8.7376 6.4604
S SKP 8
ID FL6F1GGS0001
KNApSAcK_ID C00008764
NAME Auriculoside
CAS_RN 75871-96-4
FORMULA C22H26O10
EXACTMASS 450.152597052
AVERAGEMASS 450.43584
SMILES OC(C1O)C(Oc(c2)c(OC)c(cc(C(C4)Oc(c(C4)3)cc(O)cc3)2)O)OC(CO)C1O
M END
