Mol:FL1DACGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5914 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5914 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1803 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1803 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3239 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3239 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4171 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4171 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0061 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0061 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4983 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4983 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7347 0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7347 0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9210 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9210 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0139 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0139 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5165 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5165 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6094 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6094 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1120 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1120 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2049 3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2049 3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7951 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7951 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2925 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2925 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1996 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1996 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3308 0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3308 0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0062 0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0062 0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8880 4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8880 4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0991 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0991 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1621 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1621 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8159 -0.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8159 -0.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3173 0.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3173 0.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7976 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7976 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1858 0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1858 0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6951 0.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.6951 0.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.6072 0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6072 0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1427 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1427 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0316 -0.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0316 -0.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7062 3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7062 3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9647 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9647 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9505 1.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9505 1.2076 0.0000 O 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 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 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 8 17 2 0 0 0 0 | + | 8 17 2 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 5 20 1 0 0 0 0 | + | 5 20 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 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 13 30 1 0 0 0 0 | + | 13 30 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 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 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 -2.9647 1.0399 | + | M SVB 1 33 -2.9647 1.0399 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DACGS0001 | + | ID FL1DACGS0001 |
| − | KNApSAcK_ID C00007993 | + | KNApSAcK_ID C00007993 |
| − | NAME Sieboldin | + | NAME Sieboldin |
| − | CAS_RN 18777-73-6 | + | CAS_RN 18777-73-6 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES c(c(O)1)(O)ccc(CCC(c(c3O)c(cc(c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)O)=O)c1 | + | SMILES c(c(O)1)(O)ccc(CCC(c(c3O)c(cc(c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)O)=O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-0.5914 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8159 -0.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3173 0.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7976 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1858 0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 0.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.6072 0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -0.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 1.2076 0.0000 O 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
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
8 17 2 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
5 20 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 18 1 0 0 0 0
13 30 1 0 0 0 0
26 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 33
M SMT 1 CH2OH
M SVB 1 33 -2.9647 1.0399
S SKP 8
ID FL1DACGS0001
KNApSAcK_ID C00007993
NAME Sieboldin
CAS_RN 18777-73-6
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c(O)1)(O)ccc(CCC(c(c3O)c(cc(c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)O)=O)c1
M END
