Mol:FL1DACCS0001
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 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2323 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2323 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2323 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2323 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6760 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6760 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1197 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1197 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1197 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1197 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6760 0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6760 0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4366 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4366 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9929 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9929 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4366 0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4366 0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4366 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4366 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6760 -0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6760 -0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1678 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1678 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7540 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7540 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3402 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3402 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3402 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3402 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7540 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7540 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1678 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1678 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9261 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9261 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4122 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4122 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5066 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5066 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9908 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9908 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3656 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3656 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8332 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8332 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9261 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9261 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6197 -0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6197 -0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2003 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2003 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7884 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7884 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5490 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5490 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9261 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9261 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2316 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2316 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4348 0.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4348 0.1815 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 1 2 0 0 0 0 | + | 6 1 2 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 |
| − | 9 5 1 0 0 0 0 | + | 9 5 1 0 0 0 0 |
| − | 7 10 2 0 0 0 0 | + | 7 10 2 0 0 0 0 |
| − | 3 11 1 0 0 0 0 | + | 3 11 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 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 8 29 1 0 0 0 0 | + | 8 29 1 0 0 0 0 |
| − | 12 29 1 0 0 0 0 | + | 12 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 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 33 | + | M SBL 1 1 33 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 33 -6.6797 8.0128 | + | M SBV 1 33 -6.6797 8.0128 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DACCS0001 | + | ID FL1DACCS0001 |
| − | KNApSAcK_ID C00006096 | + | KNApSAcK_ID C00006096 |
| − | NAME Aspalathin;3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone | + | NAME Aspalathin;3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone |
| − | CAS_RN 6027-43-6 | + | CAS_RN 6027-43-6 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES c(c(O)1)(O)ccc(CCC(=O)c(c2O)c(O)cc(c2C(C(O)3)OC(CO)C(O)C3O)O)c1 | + | SMILES c(c(O)1)(O)ccc(CCC(=O)c(c2O)c(O)cc(c2C(C(O)3)OC(CO)C(O)C3O)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
-1.2323 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -0.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 -0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 0.1815 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 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
9 5 1 0 0 0 0
7 10 2 0 0 0 0
3 11 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
2 22 1 0 0 0 0
1 28 1 0 0 0 0
8 29 1 0 0 0 0
12 29 1 0 0 0 0
14 30 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 33
M SMT 1 ^CH2OH
M SBV 1 33 -6.6797 8.0128
S SKP 8
ID FL1DACCS0001
KNApSAcK_ID C00006096
NAME Aspalathin;3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone
CAS_RN 6027-43-6
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c(O)1)(O)ccc(CCC(=O)c(c2O)c(O)cc(c2C(C(O)3)OC(CO)C(O)C3O)O)c1
M END
