Mol:FLIEACGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 37 0 0 0 0 0 0 0 0999 V2000 | + | 33 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0335 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0335 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4772 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4772 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0791 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0791 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6352 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6352 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6352 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6352 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2119 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2119 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7887 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7887 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7887 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7887 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2119 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2119 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4770 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4770 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0791 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0791 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3650 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3650 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3650 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3650 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9164 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9164 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4677 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4677 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4677 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4677 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9164 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9164 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0191 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0191 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1786 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1786 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8324 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8324 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3338 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3338 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8142 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8142 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2023 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2023 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7116 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7116 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0191 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0191 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3722 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3722 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0481 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0481 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2158 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2158 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3044 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3044 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0191 -0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0191 -0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0791 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0791 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9172 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9172 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2028 0.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2028 0.9532 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 2 0 0 0 0 | + | 6 7 2 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 |
| − | 7 12 1 0 0 0 0 | + | 7 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 |
| − | 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 |
| − | 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 |
| − | 6 28 1 0 0 0 0 | + | 6 28 1 0 0 0 0 |
| − | 28 13 1 0 0 0 0 | + | 28 13 1 0 0 0 0 |
| − | 8 29 2 0 0 0 0 | + | 8 29 2 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 11 31 1 0 0 0 0 | + | 11 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 36 -6.9470 2.8598 | + | M SBV 1 36 -6.9470 2.8598 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIEACGS0001 | + | ID FLIEACGS0001 |
| − | KNApSAcK_ID C00010192 | + | KNApSAcK_ID C00010192 |
| − | NAME Demethylwedelolactone 3-O-glucoside | + | NAME Demethylwedelolactone 3-O-glucoside |
| − | CAS_RN 30414-09-6 | + | CAS_RN 30414-09-6 |
| − | FORMULA C21H18O12 | + | FORMULA C21H18O12 |
| − | EXACTMASS 462.07982604 | + | EXACTMASS 462.07982604 |
| − | AVERAGEMASS 462.36042 | + | AVERAGEMASS 462.36042 |
| − | SMILES c(c4)(OC(O5)C(O)C(O)C(O)C5CO)cc(c(c4O)1)OC(c(c32)c(oc2cc(O)c(O)c3)1)=O | + | SMILES c(c4)(OC(O5)C(O)C(O)C(O)C5CO)cc(c(c4O)1)OC(c(c32)c(oc2cc(O)c(O)c3)1)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 37 0 0 0 0 0 0 0 0999 V2000
-1.0335 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -1.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 0.9532 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 2 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
7 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
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
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
6 28 1 0 0 0 0
28 13 1 0 0 0 0
8 29 2 0 0 0 0
16 30 1 0 0 0 0
11 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 36
M SMT 1 ^CH2OH
M SBV 1 36 -6.9470 2.8598
S SKP 8
ID FLIEACGS0001
KNApSAcK_ID C00010192
NAME Demethylwedelolactone 3-O-glucoside
CAS_RN 30414-09-6
FORMULA C21H18O12
EXACTMASS 462.07982604
AVERAGEMASS 462.36042
SMILES c(c4)(OC(O5)C(O)C(O)C(O)C5CO)cc(c(c4O)1)OC(c(c32)c(oc2cc(O)c(O)c3)1)=O
M END
